lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCNC(=O)C1=C[C@@]2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3F)cc1)c1ccccc1C2
InChIKey: OFQCVYOFPPDYDD-XIFFEERXSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity measured by inhibition of 3[H] AVP binding to cloned human vasopressin V1a receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 554.67, ALogP 5.06, HBA 4, HBD 2, PSA 81.75, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(C[C@H]2CN=C3c4ccccc4NC(=O)N32)CC1
InChIKey: FUCGAUZSWYLMRK-MRXNPFEDSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from Alpha-1A adrenergic receptor of rat submaxillary gland membranes
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 391.48, ALogP 2.49, HBA 5, HBD 1, PSA 60.41, QED 0.87
Compound (SMILES): COc1ccccc1N1CCN(C[C@H]2CN=C3c4ccccc4N=C(SC)N32)CC1
InChIKey: DVYBIZHLZSDANU-QGZVFWFLSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from Alpha-1A adrenergic receptor of rat submaxillary gland membranes
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 421.57, ALogP 3.31, HBA 7, HBD 0, PSA 43.67, QED 0.76
Compound (SMILES): C#Cc1cncc([C@H]2CCCN2C)c1
InChIKey: NUPUDYKEEJNZRG-GFCCVEGCSA-N
Target: Nicotinic acetylcholine receptor alpha2/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: The compound was tested on recombinant human alpha2-beta4 cell lines of Human embryonic kidney for nicotinic acetylcholine receptor agonist functional potency
Measurement: EC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 186.26, ALogP 1.83, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): C[C@@H](NC(=O)OCCCc1c[nH]cn1)C(C)(C)C
InChIKey: RVNLVECYTMCMTN-SNVBAGLBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro inhibition of binding of [125I]iodoproxyfan against human Histamine H3 receptor stably transfected on CHO-K1 cells
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 253.35, ALogP 2.5, HBA 3, HBD 2, PSA 67.01, QED 0.79
Compound (SMILES): CCCCCCCC[C@@H](O)c1ccc2ccc(CCc3cccc(C(=O)[O-])c3)nc2c1.[Li+]
InChIKey: MVNJUOYDNOPRIQ-UFTMZEDQSA-M
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]- LTB4 binding on human whole cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 419.57, ALogP 6.5, HBA 3, HBD 2, PSA 70.42, QED 0.33
Compound (SMILES): CC[C@H]1CN2C(=O)N(C)c3ncn(C)c3C2=N1
InChIKey: SRWDCZFXABRQMR-ZETCQYMHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 233.28, ALogP 0.83, HBA 4, HBD 0, PSA 53.73, QED 0.72
Compound (SMILES): CC[C@@H]1CN2C(=O)N(C)c3[nH]c(/C=C/c4ccccc4)nc3C2=N1
InChIKey: IRVOHUFHTRNURC-WTNCMQEWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor by displacing [3H]CHA radioligand in rat brain cortical membrane
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 321.38, ALogP 2.99, HBA 3, HBD 1, PSA 64.59, QED 0.94
Compound (SMILES): CC1CCN(CC[C@H]2CCCCN2S(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: BDPXTGHWVMUJCT-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor (human cloned receptor) in HEK293 cells using [3H]8-OH-DPAT as radioligand;
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 400.59, ALogP 4.51, HBA 3, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): C[C@@H]1CN=C2c3c(ncn3C)N(C)C(=O)N21
InChIKey: HKISLJPSAZWGQZ-ZCFIWIBFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor by displacing [3H]CHA radioligand in rat brain cortical membrane
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 219.25, ALogP 0.44, HBA 4, HBD 0, PSA 53.73, QED 0.64
Compound (SMILES): CC[C@H]1CN2C(=O)N(C)c3[nH]c(-c4ccccc4)nc3C2=N1
InChIKey: RGDHRCXUMURWBJ-NSHDSACASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor by displacing [3H]CHA radioligand in rat brain cortical membrane
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 295.35, ALogP 2.49, HBA 3, HBD 1, PSA 64.59, QED 0.92
Compound (SMILES): CC[C@@H]1CN2C(=O)N(C)c3nc(-c4ccccc4)n(C)c3C2=N1
InChIKey: CJKUBRUCGUVLII-GFCCVEGCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor by displacing [3H]CHA radioligand in rat brain cortical membrane
Measurement: Ki = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 309.37, ALogP 2.5, HBA 4, HBD 0, PSA 53.73, QED 0.86
Compound (SMILES): CCCCCCOc1nccnc1[C@H]1CN2CCC1CC2
InChIKey: MDWBNTHXCKLFDO-HNNXBMFYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against muscarinic acetylcholine receptor M1 in rat brain, using [3H]OXO-M as the radioligand.
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 289.42, ALogP 3.24, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): CN1Cc2c(N)cccc2[C@H](c2ccc(O)c(O)c2)C1
InChIKey: ODIYTWXTFQEXKZ-LBPRGKRZSA-N
Target: cyclic AMP phosphoprotein (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q712U5
Assay: Effective concentration that gives maximal stimulation of cyclic AMP production over the concentration range tested.
Measurement: EC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 270.33, ALogP 2.26, HBA 4, HBD 3, PSA 69.72, QED 0.55
Compound (SMILES): C[C@@H](N)Cc1c[nH]c2ccc(O)cc12
InChIKey: LYPCGXKCQDYTFV-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Displacement of [3H]5-HT from 5-HT1B receptor of rat frontal cortex homogenate
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 190.25, ALogP 1.76, HBA 2, HBD 3, PSA 62.04, QED 0.68
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C[C@@H]2OCCN(NS(=O)(=O)Cc3ccccc3)C2=O)cc1
InChIKey: YYNFHJMUVPPACT-SFHVURJKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: IC50 = 9150 nM (pChEMBL 5.039999961853027)
Descriptors: MW 459.53, ALogP 0.24, HBA 6, HBD 4, PSA 154.68, QED 0.31
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C[C@H]2OCCN(NS(=O)(=O)c3ccccc3)C2=O)cc1
InChIKey: VXKMXFJLCYSEMY-QGZVFWFLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: IC50 = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 445.5, ALogP 0.1, HBA 6, HBD 4, PSA 154.68, QED 0.33
Compound (SMILES): CC(Cl)(Cl)[C@H](NC(=O)c1ccc(Cl)cc1)N/C(=N/c1cccnc1)NC#N
InChIKey: VWXQCJYCNKGDEL-OAHLLOKOSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: In vitro ATP-sensitive potassium channel (KATP) activity in cells expressing human KATP channels Kir6.2 and sulfonylurea receptor 2B
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 425.71, ALogP 3.33, HBA 4, HBD 3, PSA 102.2, QED 0.17
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C[C@H]2OCCN(NCCc3ccccc3)C2=O)cc1
InChIKey: GLDCXFJXLWSNJT-LJQANCHMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: IC50 = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 409.49, ALogP 0.95, HBA 5, HBD 4, PSA 120.54, QED 0.36
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C[C@@H]2OCCN(NCCCc3ccccc3)C2=O)cc1
InChIKey: AUJMHLLCWGLLDP-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: IC50 = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 423.52, ALogP 1.34, HBA 5, HBD 4, PSA 120.54, QED 0.26
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C[C@@H]2OCCN(NCc3ccccc3)C2=O)cc1
InChIKey: CWIFCDICUDKDPV-SFHVURJKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 395.46, ALogP 0.91, HBA 5, HBD 4, PSA 120.54, QED 0.39
Compound (SMILES): C[C@@H](NC(=O)OCCCc1c[nH]cn1)C1CCCCC1
InChIKey: UMLYSNLOCVQIRA-GFCCVEGCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro inhibition of binding of [125I]iodoproxyfan against human Histamine H3 receptor stably transfected on CHO-K1 cells
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 279.38, ALogP 3.04, HBA 3, HBD 2, PSA 67.01, QED 0.79
Compound (SMILES): COc1cc(C[C@@H]2NCCc3cc(O)c(O)c(F)c32)cc(OC)c1OC
InChIKey: MKRDKFSQEPQZSX-LBPRGKRZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Inhibitory activity against Beta-2 adrenergic receptor in guinea pig trachea
Measurement: EC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 363.39, ALogP 2.69, HBA 6, HBD 3, PSA 80.18, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1-c1ccc(CN2CCCCC[C@@H]2c2ccccc2)[nH]1
InChIKey: WLLDCVHJRCZONV-SSEXGKCCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [125I]-sulpiride from human Dopamine receptor D3, expressed in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 529.71, ALogP 6.63, HBA 4, HBD 1, PSA 65.64, QED 0.28
Compound (SMILES): C#CCN(C)[C@H](C)Cc1cccc(OC(=O)N(C)C2CCCCC2)c1
InChIKey: FTMQGFFVKGHYEQ-QGZVFWFLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 5.6-11.9
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 342.48, ALogP 3.95, HBA 3, HBD 0, PSA 32.78, QED 0.73
Compound (SMILES): C#CCN(C)[C@H](C)Cc1cccc(OC(=O)N(C)CCCCCC)c1
InChIKey: YNBUJXJHKVCTQX-GOSISDBHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 1.7-2.5
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 344.5, ALogP 4.19, HBA 3, HBD 0, PSA 32.78, QED 0.47
Compound (SMILES): C#CCN(C)[C@@H]1CCc2ccc(O)cc21
InChIKey: AXIKLEVFYDZYKE-CYBMUJFWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 0.005-0.010
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 201.27, ALogP 1.94, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCCCC[C@@H]3c3ccccc3)[nH]2)c1
InChIKey: SUOCMIKXLFKQTH-RUZDIDTESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [125I]-sulpiride from human Dopamine receptor D3, expressed in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 452.62, ALogP 5.6, HBA 4, HBD 1, PSA 62.4, QED 0.51
Compound (SMILES): CCN1CCN(C)C[C@@H](NC(=O)c2cc(Cl)c(N)cc2OC)C1
InChIKey: ATMCNNNBGDVDQH-LLVKDONJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine D2 receptor in rat brain synaptic membrane using [3H]-spiperone as radioligand
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 340.86, ALogP 1.3, HBA 5, HBD 2, PSA 70.83, QED 0.81
Compound (SMILES): CCN1CCN(C)C[C@H](NC(=O)c2cc(Cl)c(NC)cc2OC)C1
InChIKey: WKQKHFBNIGVTEQ-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine D2 receptor in rat brain synaptic membrane using [3H]-spiperone as radioligand
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 354.88, ALogP 1.76, HBA 5, HBD 2, PSA 56.84, QED 0.84
Compound (SMILES): CCN1CCCC[C@@H](NC(=O)c2cc(Cl)c(NC)cc2OC)C1
InChIKey: QCORICSISJGQIZ-GFCCVEGCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine D2 receptor in rat brain synaptic membrane using [3H]-spiperone as radioligand
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 339.87, ALogP 2.99, HBA 4, HBD 2, PSA 53.6, QED 0.87
Compound (SMILES): CCN1CCCC[C@@H](NC(=O)c2cc(Cl)c(N)cc2OC)C1
InChIKey: UREJLDJPNXRLEF-LLVKDONJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine D2 receptor in rat brain synaptic membrane using [3H]-spiperone as radioligand
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 325.84, ALogP 2.54, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): COc1ccc([C@H](C)Cn2ccnc2NC#N)cc1OC1Cc2ccccc2C1
InChIKey: ISVRFRJMIDSUOC-MRXNPFEDSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against recombinant phosphodiesterase 4B (PDE4B) of human mononuclear lymphocytes
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 388.47, ALogP 4.13, HBA 6, HBD 1, PSA 72.1, QED 0.49
Compound (SMILES): O=C(O)C[C@H]1CCNC1
InChIKey: OUENRUZPZZFMCA-RXMQYKEDSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Agonist activity at recombinant human GABA-A rho-1 receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): C/C(=N\O[C@@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1)C(=O)O
InChIKey: USBHSZPRMPADOE-MJHSOURCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 432.52, ALogP 5.91, HBA 5, HBD 1, PSA 81.01, QED 0.35
Compound (SMILES): CCCNC[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1
InChIKey: JWHAUXFOSRPERK-GOSISDBHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 341.45, ALogP 3.24, HBA 4, HBD 2, PSA 58.56, QED 0.49
Compound (SMILES): CC(C)(C)NC[C@@H](O)CON=C1c2ccccc2-c2ccccc21
InChIKey: DSKDPDQUXBBVRD-CQSZACIVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Compound was tested for its Beta-1 adrenergic receptor antagonistic activity on guinea pig atria
Measurement: Kd = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 324.42, ALogP 3.19, HBA 4, HBD 2, PSA 53.85, QED 0.71
Compound (SMILES): CC(C)(C)NC[C@@H](O)CON=C(C1CC1)C1CC1
InChIKey: FLNWZZIIHDRLFB-GFCCVEGCSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor determined as pA2 in guinea pig atria
Measurement: Kd = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 254.37, ALogP 1.93, HBA 4, HBD 2, PSA 53.85, QED 0.54
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCCCC1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: VXVYAAXIGIEBPP-FQEVSTJZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of specific CP-55940 binding in CHO cells stably transfected with human cannabinoid receptor 1
Measurement: Ki = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 460, ALogP 3.45, HBA 3, HBD 1, PSA 77.37, QED 0.56
Compound (SMILES): CN1CCCC[C@H]1Cn1cc(C(=O)c2ccccc2I)c2ccccc21
InChIKey: KSLCYQTUSSEGPT-INIZCTEOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards rat forebrain cannabinoid receptor 1 using [3H]CP-55940
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 458.34, ALogP 4.96, HBA 3, HBD 0, PSA 25.24, QED 0.41
Compound (SMILES): COc1cccc2[nH]cc(C[C@H](C)N)c12
InChIKey: FNJAOTNWFNXQLI-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Displacement of [3H]5-HT from 5-HT1B receptor of rat frontal cortex homogenate
Measurement: Ki = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 204.27, ALogP 2.07, HBA 2, HBD 2, PSA 51.04, QED 0.8
Compound (SMILES): COc1ccc2[nH]cc(C[C@@H](C)N)c2c1
InChIKey: OGNJZVNNKBZFRM-MRVPVSSYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Displacement of [3H]5-HT from 5-HT1B receptor of rat frontal cortex homogenate
Measurement: Ki = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 204.27, ALogP 2.07, HBA 2, HBD 2, PSA 51.04, QED 0.8
Compound (SMILES): COc1ccc2c(C[C@H](C)N)c[nH]c2c1
InChIKey: CMYKARMYSPCRCF-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Displacement of [3H]5-HT from 5-HT1B receptor of rat frontal cortex homogenate
Measurement: Ki = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 204.27, ALogP 2.07, HBA 2, HBD 2, PSA 51.04, QED 0.8
Compound (SMILES): C[C@@H](N)Cc1c[nH]c2cccc(O)c12
InChIKey: BYMNOLWNRCZVLJ-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Displacement of [3H]5-HT from 5-HT1B receptor of rat frontal cortex homogenate
Measurement: Ki = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 190.25, ALogP 1.76, HBA 2, HBD 3, PSA 62.04, QED 0.68
Compound (SMILES): C[C@@H](N)Cc1c[nH]c2ccccc12
InChIKey: QSQQQURBVYWZKJ-MRVPVSSYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Displacement of [3H]5-HT from 5-HT1B receptor of rat frontal cortex homogenate
Measurement: Ki = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 174.25, ALogP 2.06, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): O=C(O[C@@H]1CN2CCC1CC2)C1c2ccccc2Oc2ccccc21
InChIKey: DAIWBMZPSVQRCH-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Bos taurus
UniProt: Q8WMX0
Assay: Binding affinity against Muscarinic acetylcholine receptor M1 by displacement of [3H]pirenzepine in bovine striatum
Measurement: Ki = 5.16 nM (pChEMBL 8.289999961853027)
Descriptors: MW 335.4, ALogP 3.56, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): C[C@H](N)Cc1ccc(I)cc1
InChIKey: VZPKOWYCGWOYRF-ZETCQYMHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]PIA binding to rat cortical adenosine A1 receptor
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 261.11, ALogP 2.18, HBA 1, HBD 1, PSA 26.02, QED 0.81
Compound (SMILES): CCN[C@H]1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIKey: KJFXPPJDMGRIMI-FJXQXJEOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibitory concentration against human carbonic anhydrase II (HCA II) after pre-incubation at 3 degree C
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 310.42, ALogP 0.22, HBA 6, HBD 2, PSA 106.33, QED 0.83
Compound (SMILES): CCN(C)C(=O)Oc1ccc2c(c1)[C@H](N)CC2.Cl
InChIKey: WIEOBFONCYEGGS-UTONKHPSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 3.18-17.9
Measurement: IC50 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 234.3, ALogP 2.08, HBA 3, HBD 1, PSA 55.56, QED 0.85
Compound (SMILES): C#CCN(C)[C@@H]1CCc2ccc(OC(=O)N(C)CC)cc21.Cl
InChIKey: PJMHJXPXCJMDEB-PKLMIRHRSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 0.21-1.26
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 286.38, ALogP 2.69, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): C#CCN[C@@H]1CCc2ccc(OC(=O)N(C)C)cc21.Cl
InChIKey: UKNBHUJNNICJRP-PFEQFJNWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 1.57-2.08
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 258.32, ALogP 1.96, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): C#CCN[C@@H]1CCc2ccc(OC(=O)N(C)CC)cc21.Cl
InChIKey: PGISQOONVUOMIG-XFULWGLBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 11.5-133
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 272.35, ALogP 2.35, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): C#CCN[C@H]1CCc2ccc(OC(=O)N(C)CCC)cc21.Cl
InChIKey: JUWNVOZTJWHYPK-NTISSMGPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 2.0-15.2
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 286.38, ALogP 2.74, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CCCN1CCC[C@@H](c2ccc(C)c(C)c2)C1.Cl
InChIKey: FYCADJCOSUMNIA-PKLMIRHRSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity for dopamine D1-like receptor labelled with [3H]SCH-23390 in retina
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 231.38, ALogP 3.89, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CN1Cc2ccccc2[C@H](c2ccc(F)cc2F)N=C1CCc1ccc(NS(C)(=O)=O)cc1.Cl
InChIKey: DECIONKKGDACND-VQIWEWKSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Blockade of the delayed rectifier K+ current (IKr) of guinea pig myocytes
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 469.56, ALogP 4.9, HBA 4, HBD 1, PSA 61.77, QED 0.56
Compound (SMILES): C#CCN[C@@H]1CCc2ccc(OC(=O)N(C)CCCC)cc21.Cl
InChIKey: XTJHGZGYMGNQDZ-UNTBIKODSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 7.5-19.5
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 300.4, ALogP 3.13, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): C[C@H](N)Cc1ccc2c(c1)OCO2
InChIKey: NGBBVGZWCFBOGO-ZETCQYMHSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Activation of C-terminal HA epitope tagged human TAAR1 expressed in RD-HGA16 cells co-expressing Gq protein, Galpha16 by cAMP accumulation assay
Measurement: EC50 = 6570 nM (pChEMBL 5.179999828338623)
Descriptors: MW 179.22, ALogP 1.3, HBA 3, HBD 1, PSA 44.48, QED 0.74
Compound (SMILES): CCCN1C(=O)[C@@H](NC(=O)Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2)N=C(C2CCCCC2)c2ccccc21
InChIKey: BGQKMAPKUALMFZ-MGBGTMOVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human bradykinin B1 receptor
Measurement: Ki = 1023 nM (pChEMBL 5.989999771118164)
Descriptors: MW 584.81, ALogP 6.42, HBA 5, HBD 2, PSA 80.28, QED 0.39
Compound (SMILES): COc1cc(C[C@H]2NCCc3cc(O)c(O)cc32)cc(OC)c1OC
InChIKey: RGVPOXRFEPSFGH-CQSZACIVSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: TBD: TBD
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 345.4, ALogP 2.55, HBA 6, HBD 3, PSA 80.18, QED 0.72
Compound (SMILES): COc1ccc(CCNC[C@H](O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cc2)cc1OC.Cl.Cl
InChIKey: FUNPLUUFCGTLEV-FJSYBICCSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 479.6, ALogP 4.39, HBA 7, HBD 3, PSA 88.63, QED 0.26
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC[C@H](O)CN1CCOCC1
InChIKey: COMSCFFBTPULJA-OAHLLOKOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against Epidermal growth factor receptor (EGFR-TK) from A431 vulval squamous carcinoma cells using TKI assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 462.91, ALogP 3.25, HBA 8, HBD 2, PSA 88.97, QED 0.53
Compound (SMILES): Oc1cc2c(cc1Cl)CCN[C@@H]2c1ccccc1
InChIKey: VXQGSKLYCJFAKI-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]SCH-23,390 binding to Dopamine receptor D1 at 0.25 nM
Measurement: Ki = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 259.74, ALogP 3.28, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): CCCN(CCCCN1C(=O)CC(C)(C)CC1=O)[C@H]1CCc2ccc3[nH]c(C#N)cc3c2C1
InChIKey: KVMRAZYLDHPBOZ-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of bovine hippocampus.
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 448.61, ALogP 4.56, HBA 4, HBD 1, PSA 80.2, QED 0.47
Compound (SMILES): CCCN[C@H]1CCc2ccc3[nH]c(C(N)=O)cc3c2C1
InChIKey: XVRLZUUEOHNLID-NSHDSACASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of bovine hippocampus.
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 271.36, ALogP 2.12, HBA 2, HBD 3, PSA 70.91, QED 0.8
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: BLFQGGGGFNSJKA-LWHGMNCYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(C(F)(F)F)c2)c2ccccc21.Cl
InChIKey: CNTIPOOUCHSLEN-XHXSRVRCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 339.79, ALogP 5.55, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccccc2)c2ccccc21.Cl
InChIKey: XTSOELQVDLSJFM-RVXRQPKJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 237.35, ALogP 3.87, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccc(Cl)cc2)c2ccccc21.Cl
InChIKey: QTILPEMKUQBCMU-SQQLFYIASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 271.79, ALogP 4.53, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN[C@H]1CC[C@@H](c2cccc(C(F)(F)F)c2)c2ccccc21.Cl
InChIKey: RWCUVNJTGDFQIZ-RVXRQPKJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 305.34, ALogP 4.89, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccccc2)c2ccccc21.Cl
InChIKey: XTSOELQVDLSJFM-SQQLFYIASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 237.35, ALogP 3.87, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(C(F)(F)F)cc2)c2ccccc21.Cl
InChIKey: LAVLWERRVGEVQL-RVXRQPKJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 305.34, ALogP 4.89, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)cc2)c2ccccc21.Cl
InChIKey: QTILPEMKUQBCMU-RVXRQPKJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 271.79, ALogP 4.53, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): COC(=O)[C@@H](CCC/N=C(/N)N[N+](=O)[O-])NC(=O)[C@H](N)Cc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CTKCGXYXJOKDSX-SNFSYSBXSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of Neuronal Nitric oxide synthase enzyme (nNOS)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 380.41, ALogP -0.7, HBA 7, HBD 5, PSA 172.47, QED 0.09
Compound (SMILES): Br.CS(=O)(=O)N(c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1)c1ccccn1
InChIKey: QCLXQWGCTBOAON-DUZWKJOOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 612.67, ALogP 4.69, HBA 6, HBD 3, PSA 111.63, QED 0.21
Compound (SMILES): CCCCN1CCC2(CCCc3ccccc32)CC1.Cl
InChIKey: OQOCLRATDKWFTF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity against sigma receptor by using [3H]-DTG ([3H]-6) as radioligand in guinea pig cerebellum.
Measurement: IC50 = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 257.42, ALogP 4.16, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CC(C)=CCN1CCC2(CCc3ccccc32)CC1.Cl
InChIKey: XGIPMYYSSGXOIV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity against sigma receptor by using [3H]-DTG ([3H]-6) as radioligand in guinea pig cerebellum.
Measurement: IC50 = 1.175 nM (pChEMBL 8.930000305175781)
Descriptors: MW 255.41, ALogP 3.93, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): Cl.c1ccc(CN2CCC3(CCc4ccccc43)CC2)cc1
InChIKey: QIIUPZZTCSTTJE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity against sigma receptor by using [3H]-DTG ([3H]-6) as radioligand in guinea pig cerebellum.
Measurement: IC50 = 0.7244 nM (pChEMBL 9.140000343322754)
Descriptors: MW 277.41, ALogP 4.17, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): COC(=O)Nc1nc2ccc(C(=O)C3CC3)cc2[nH]1
InChIKey: OXLKOMYHDYVIDM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67513 nM (pChEMBL 4.171000003814697)
Descriptors: MW 259.26, ALogP 2.33, HBA 4, HBD 2, PSA 84.08, QED 0.83
Compound (SMILES): O=S(=O)(O)c1cc(I)c(O)c2ncccc12
InChIKey: ZBJWWKFMHOAPNS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 351.12, ALogP 1.79, HBA 4, HBD 2, PSA 87.49, QED 0.6
Compound (SMILES): O=C(NCCCCC1CCCCC1)OCCCc1c[nH]cn1
InChIKey: LJHWQMAXBBKMSE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Gai2 and Gb1c2 subunit
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 307.44, ALogP 3.82, HBA 3, HBD 2, PSA 67.01, QED 0.68
Compound (SMILES): C=CCCNC(=O)OCCCc1c[nH]cn1
InChIKey: UGXJCFJERJLZKI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Gai2 and Gb1c2 subunit
Measurement: Ki = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 223.28, ALogP 1.64, HBA 3, HBD 2, PSA 67.01, QED 0.55
Compound (SMILES): F[B-](F)(F)F
InChIKey: ODGCEQLVLXJUCC-UHFFFAOYSA-N
Target: Sodium/iodide cotransporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63008
Assay: Inhibition of sodium iodide symporter in rat FRTL5 cells assessed as decrease in sodium iodide uptake after 60 mins by scintillation counting method
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 86.8
Compound (SMILES): C1=C2\Sc3ccccc3N2CCCCC[n+]2c(sc3ccccc32)/C=C/C=C2\Sc3ccccc3N2CCCCC[n+]2c(sc3ccccc32)/C=C/1
InChIKey: YJMDHYKUCSPHIQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau protein aggregation (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 755.12, ALogP 11.68, HBA 6, HBD 0, PSA 14.24, QED 0.14
Compound (SMILES): C=CCCCNC(=O)OCCCc1c[nH]cn1
InChIKey: ULVWQSSQQHJQPK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Gai2 and Gb1c2 subunit
Measurement: Ki = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 237.3, ALogP 2.03, HBA 3, HBD 2, PSA 67.01, QED 0.54
Compound (SMILES): c1cncc(CC2CC3CCN2CC3)c1
InChIKey: XOXNEDDHVCBSGK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 202.3, ALogP 2.11, HBA 2, HBD 0, PSA 16.13, QED 0.73
Compound (SMILES): COc1ccc(CN2CCN(Cc3ccc(C(=O)N=C(N)N)cc3[N+](=O)[O-])CC2)c(OC)c1OC
InChIKey: RYJLAOOTBSUKSD-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat assessed as inhibition of acid-induced platelet swelling by spectrophotometric analysis
Measurement: IC50 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 486.53, ALogP 1.35, HBA 8, HBD 2, PSA 158.78, QED 0.23
Compound (SMILES): O=C(O)CCc1ncc[nH]1
InChIKey: LOESLMDNPQYFOG-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counter method
Measurement: IC50 = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 140.14, ALogP 0.43, HBA 2, HBD 2, PSA 65.98, QED 0.64
Compound (SMILES): C1=CC2C3C4C5C=CC4C24CNCC54C13
InChIKey: TZIOFWBGOYMEIA-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Inhibition of influenza A virus wild type M2 proton channel expressed in Xenopus oocytes by two-electrode voltage clamp analysis
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 197.28, ALogP 1.44, HBA 1, HBD 1, PSA 12.03, QED 0.58
Compound (SMILES): CC/C=C/CCNC(=O)OCCCc1c[nH]cn1
InChIKey: MGYBKSBRYYKADS-ONEGZZNKSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Gai2 and Gb1c2 subunit
Measurement: Ki = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 251.33, ALogP 2.42, HBA 3, HBD 2, PSA 67.01, QED 0.55
Compound (SMILES): N=C(N)[C@@H]1CCCN1C(=O)c1ccc(-c2nc(-c3cccc(CCC4CCCCC4)c3)co2)cc1
InChIKey: NVUDSIMEAKSLGA-SANMLTNESA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SK1 (unknown origin)
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 470.62, ALogP 6.06, HBA 4, HBD 2, PSA 96.21, QED 0.32
Compound (SMILES): CCC/C=C/CNC(=O)OCCCc1c[nH]cn1
InChIKey: WJEAZFGKRWLAIJ-SNAWJCMRSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Gai2 and Gb1c2 subunit
Measurement: Ki = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 251.33, ALogP 2.42, HBA 3, HBD 2, PSA 67.01, QED 0.55
Compound (SMILES): O=C(NCCC1CCCCC1)OCCCc1c[nH]cn1
InChIKey: CUMDGRCUGGUZMS-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Gai2 and Gb1c2 subunit
Measurement: Ki = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 279.38, ALogP 3.04, HBA 3, HBD 2, PSA 67.01, QED 0.75
Compound (SMILES): O=C(NCCCC1CCCCC1)OCCCc1c[nH]cn1
InChIKey: QFOKEUVZRMQKAH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Gai2 and Gb1c2 subunit
Measurement: Ki = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 293.41, ALogP 3.43, HBA 3, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): O=C(NCCC1CC1)OCCCc1c[nH]cn1
InChIKey: ZMYWSFVTVVHGEG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Gai2 and Gb1c2 subunit
Measurement: Ki = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 237.3, ALogP 1.87, HBA 3, HBD 2, PSA 67.01, QED 0.71
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Binding constant for CLK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): COc1cc(C=NNc2ncnc3c2cnn3Cc2ccccc2)ccc1O
InChIKey: ASFADYMEYHSSND-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 29062.8 nM (pChEMBL 4.539999961853027)
Descriptors: MW 374.4, ALogP 3.03, HBA 8, HBD 2, PSA 97.45, QED 0.4
Compound (SMILES): O=C1Nc2ccc(C(=O)c3ccco3)cc2C1=Cc1cc(Cl)c(O)c(Cl)c1
InChIKey: XKTUKRBLWOHYIL-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of cRaf1 kinase in cascade assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 400.22, ALogP 5.02, HBA 4, HBD 2, PSA 79.54, QED 0.48
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)N(CC(C)C)C(=O)CCC3(C)C)ncc1Cl
InChIKey: VZXLODFBDTXBJK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 539.06, ALogP 6.18, HBA 6, HBD 3, PSA 99.25, QED 0.33
Compound (SMILES): Cc1c(-c2ccoc2)n(C2CCCC2)c2cc(C(=O)O)ccc12
InChIKey: ZBCMFFBPIKBJFO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 309.37, ALogP 5.02, HBA 3, HBD 1, PSA 55.37, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)O[C@@H]1C[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O1
InChIKey: ZDWROBHUHTYBLX-ZBDGHOJGSA-N
Target: Isoleucine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00956
Assay: Inhibitory concentration against Escherichia coli Ile-tRNA synthetase 
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 429.46, ALogP -1.23, HBA 12, HBD 4, PSA 197.57, QED 0.41
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)NC(C(=O)O)[C@H]1[C@H](O)[C@]2(O)CO[C@@H]([C@@H]2O)N1O
InChIKey: JOBDOAKLPNMGKV-DSPXQUDOSA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
Assay: Inhibitory activity of compound against tyrosyl tRNA synthetase from Staphylococcus aureus was determined
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 413.38, ALogP -3.29, HBA 10, HBD 8, PSA 206.04, QED 0.23
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N[C@@H]2CC[C@H](N3CCC(C#N)(c4ccccc4)CC3)C2)C(=O)N1
InChIKey: UMVYPFAJDLQOIO-IWHLBADBSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human Alpha-1A adrenergic receptor stably expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 607.66, ALogP 4.29, HBA 7, HBD 2, PSA 124, QED 0.45
Compound (SMILES): CCCCCC[N+](C)(C)CCSSCC[N+](C)(C)CCCCCC.[Br-].[Br-]
InChIKey: GAKRKPGKSGAODO-UHFFFAOYSA-L
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 378.74, ALogP 5.68, HBA 2, HBD 0, PSA 0, QED 0.18
Compound (SMILES): COc1ccc2c(c1O)-c1c(O)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1[O-]
InChIKey: DTZZRZAWULRBHN-ZOWNYOTGSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 586.51
Compound (SMILES): CN1CCC2(CC1)C1CN(C)CC=C1C(C#N)=C(N)C2(C#N)C#N.O.O
InChIKey: KKCXMWCMCPRNGU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 322.42, ALogP 0.97, HBA 6, HBD 1, PSA 103.87, QED 0.71
Compound (SMILES): CC(=O)[O-].COc1ccc(C[n+]2c(-c3ccc(OC)cc3)n(CCCn3c(-c4ccc(F)cc4)nc4cc(C(F)(F)F)ccc43)c3ccc(C(=O)O)cc32)cc1
InChIKey: XYAXZHFURZCYNQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 709.72, ALogP 8.62, HBA 6, HBD 1, PSA 82.39, QED 0.11
Compound (SMILES): C[N+]1(CCN=C=NC2CCCCC2)CCOCC1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: GBCAVSYHPPARHX-UHFFFAOYSA-M
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 252.38, ALogP 1.97, HBA 3, HBD 0, PSA 33.95, QED 0.56
Compound (SMILES): O=C(C[n+]1nc(-c2n[n+](CC(=O)c3ccccc3)c3n2CCCCC3)n2c1CCCCC2)c1ccccc1.[Br-].[Br-]
InChIKey: RSUFJPNJTXYLQO-UHFFFAOYSA-L
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 510.64, ALogP 3.54, HBA 6, HBD 0, PSA 77.54, QED 0.28
Compound (SMILES): CC[N+](CC)(CC)CCCCOc1ccc2c(c1)C(=O)c1cc(OCCCC[N+](CC)(CC)CC)ccc1-2.[I-].[I-]
InChIKey: NAABQXTXHWUWMD-UHFFFAOYSA-L
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 524.79, ALogP 6.97, HBA 3, HBD 0, PSA 35.53, QED 0.13
Compound (SMILES): CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.O=C(O)C(=O)O.O=C([O-])C(=O)O
InChIKey: ISCIXAIEDTZJCQ-UHFFFAOYSA-M
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 329.47, ALogP 4.39, HBA 1, HBD 0, PSA 6.25, QED 0.76
Compound (SMILES): CC[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)[C@H]1CCC(C(=O)OC3C[C@H]4CC[C@@H](C3)[N+]4(C)CC)(c3ccccc3)c3ccccc31)C2.[Cl-].[Cl-]
InChIKey: HPWIBMJBDHQVMC-XHFBLLCCSA-L
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 600.84, ALogP 6.26, HBA 4, HBD 0, PSA 52.6, QED 0.28
Compound (SMILES): [I-].[I-].c1cc[n+](CCC[n+]2ccccc2)cc1
InChIKey: VGRINWVKDAYADW-UHFFFAOYSA-L
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 200.28, ALogP 1.35, HBA 0, HBD 0, PSA 7.76, QED 0.66
Compound (SMILES): CC(=O)[O-].CCN(CC)CC[n+]1ccc2c(C)c3[nH]c4ccccc4c3c(C)c2c1
InChIKey: AYAVXPINCQECJI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 346.5, ALogP 4.72, HBA 1, HBD 1, PSA 22.91, QED 0.52
Compound (SMILES): CC(C)[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)O.Cl
InChIKey: JODFZVPMJAXQLQ-PPHPATTJSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 306.24, ALogP 3.13, HBA 4, HBD 2, PSA 92.47, QED 0.64