lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2ccccc2-n2c1nc1ccccc1c2=O
InChIKey: VQQVWGVXDIPORV-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 248.24, ALogP 1.93, HBA 4, HBD 0, PSA 51.96, QED 0.48
Compound (SMILES): O=C1c2cc([N+](=O)[O-])ccc2-n2c1nc1ccccc1c2=O
InChIKey: UFMQJYHLIUACCG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in HEK293 cells assessed as kynurenine release after 5 hrs by spectrophotometry
Measurement: IC50 = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 293.24, ALogP 1.84, HBA 6, HBD 0, PSA 95.1, QED 0.39
Compound (SMILES): CCCCCCC(C)(C)c1ccc(C2CC(O)CCC2CCCO)c(O)c1
InChIKey: YNZFFALZMRAPHQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: cAMP Activation Assay: The compound of Example 3 was tested for agonist activity at the rat CB1 (rCB1) and rCB2 receptors, at eight concentrations, in duplicate: 10, 3, 1, 0.3, 0.1, 0.03, 0.01 and 0.001 μM. Recombinant cells grown to mid-log phase in culture media without antibiotics were detached with PBS containing 5 mM EDTA, centrifuged and resuspended in assay buffer at a concentration of 16.6×105 cells/ml. The test was performed in 96 well plates. For testing, 12 μl of cells (2×103 cells/well) were mixed with 12 μl of agonist at increasing concentrations.
Measurement: EC50 = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 376.58, ALogP 5.66, HBA 3, HBD 3, PSA 60.69, QED 0.46
Compound (SMILES): Cc1c(Nc2ncc[nH]2)ccc2c1NCCO2
InChIKey: JDFLCCTUDMVCCS-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Effective concentration at Alpha-2C adrenergic receptor from CHO-C4 cells
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 230.27, ALogP 2.27, HBA 4, HBD 3, PSA 61.97, QED 0.74
Compound (SMILES): COc1c(C(C)(C)C)cc(C)c(Nc2ncc[nH]2)c1C
InChIKey: AZADEQYOIWOMER-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Effective concentration at Alpha-2C adrenergic receptor from CHO-C4 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 273.38, ALogP 4.08, HBA 3, HBD 2, PSA 49.94, QED 0.89
Compound (SMILES): Cc1c(Nc2ncc[nH]2)ccc2c1OCCO2
InChIKey: NDFYRGCPDAFQDG-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Effective concentration at Alpha-2C adrenergic receptor from CHO-C4 cells
Measurement: EC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 231.25, ALogP 2.23, HBA 4, HBD 2, PSA 59.17, QED 0.83
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIKey: PASOFFRBGIVJET-YRKGHMEHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Affinity to Adenosine A2A receptor of rat brain striatum using [3H]-CGS- 21680
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 281.27, ALogP -1.59, HBA 9, HBD 4, PSA 139.54, QED 0.52
Compound (SMILES): CCCn1c(C)c(C(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: LJSBBBWQTLXQEN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 327.43, ALogP 5.74, HBA 2, HBD 0, PSA 22, QED 0.44
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC(C)C(=O)NCCF
InChIKey: HMMNZALKMVCHHZ-ZKWNWVNESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Binding affinity for Cannabinoid receptor 1 in presence of phenylmethylsulfonyl fluoride (PMSF)
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 363.56, ALogP 6.46, HBA 1, HBD 1, PSA 29.1, QED 0.25
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1CSc2ccccc2O1
InChIKey: QAUVAHYHKLRJCQ-CQSZACIVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 361.46, ALogP 3.23, HBA 6, HBD 1, PSA 48.95, QED 0.73
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: NAVMQTYZDKMPEU-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha LBD by cell based luciferase reporter gene assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 348.49, ALogP 6.1, HBA 1, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12
InChIKey: VCCRNZQBSJXYJD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase expressed in CHO cells
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc2nc(N)ncc2cc1-c1ccccc1
InChIKey: YJOFXQWQYIOWNT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of the fibroblast growth factor receptor (FGFR1)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 336.4, ALogP 3.19, HBA 5, HBD 3, PSA 105.82, QED 0.67
Compound (SMILES): CN(C)C1CCN(C(=O)/C=C2/c3ccccc3N(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)CCC2(F)F)CC1
InChIKey: ICRPTZMWRJGNQI-CLIDGEQKSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Evaluated for the binding affinity towards vasopressin (V2) receptor in rat kidney membrane using [3H]AVP as radioligand
Measurement: Ki = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 648.75, ALogP 7.23, HBA 4, HBD 1, PSA 72.96, QED 0.22
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c(O)c(O)ccc12
InChIKey: COCYGNDCWFKTMF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): O=P1(NCCCl)OCCCN1CCCl
InChIKey: HOMGKSMUEGBAAB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.09, ALogP 1.88, HBA 2, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CC(C)OP(=O)(F)OC(C)C
InChIKey: MUCZHBLJLSDCSD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by modified Ellman's spectrophotometric method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 184.15, ALogP 2.91, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): CC(/C=C/[C@H]1C[C@@]1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: BOOOLEGQBVUTKC-DHPCXDHDSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Inhibition of [3H]9-cis-retinoic acid binding to baculovirus expressed retinoic acid receptor RXR-gamma
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 352.52, ALogP 5.9, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): CC(/C=C/[C@@H]1C[C@]1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: BOOOLEGQBVUTKC-NVQSDHBMSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Inhibition of [3H]ATRA binding to baculovirus expressed retinoic acid receptor RAR-gamma
Measurement: Kd > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 352.52, ALogP 5.9, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)[C@@H]12
InChIKey: PBHFNBQPZCRWQP-QUCCMNQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity against Acetylcholinesterase in electric eel
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 337.42, ALogP 3.67, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): c1ccc2c(c1)CCCC2NC1=NCCO1
InChIKey: FXNNPMSELIMMHU-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonistic activity towards human Alpha-2A adrenergic receptor was measured as ability to inhibit forskolin-stimulated synthesis of cyclic adenosine monophosphate
Measurement: EC50 = 1.175 nM (pChEMBL 8.930000305175781)
Descriptors: MW 216.28, ALogP 2.04, HBA 3, HBD 1, PSA 33.62, QED 0.78
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIKey: VBGLYOIFKLUMQG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at ionomycin-stimulated TRPV1 (unknown origin) channel desensitization in presence of capsaicin
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 310.44, ALogP 5.73, HBA 2, HBD 1, PSA 29.46, QED 0.73
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(Cc3ccccc3)[C@@H]1N2C
InChIKey: GVJXSDRIRBRKBI-FPOVZHCZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellmans test
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 351.45, ALogP 3.34, HBA 4, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): COc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)cc1
InChIKey: FYXWOKCKADGGGY-CTNGQTDRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain AChE by Ellman's method
Measurement: IC50 = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 367.45, ALogP 3.68, HBA 5, HBD 1, PSA 54.04, QED 0.9
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CCc3ccccc3)[C@@H]1N2C
InChIKey: SUYCPJVAABOKNP-UNMCSNQZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 365.48, ALogP 3.39, HBA 4, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): CCC[C@H]1CCCCC1NC1=NCCO1
InChIKey: WDSZUSABLKNHCZ-VUWPPUDQSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonistic activity towards human Alpha-2A adrenergic receptor was measured as ability to inhibit forskolin-stimulated synthesis of cyclic adenosine monophosphate
Measurement: EC50 = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 210.32, ALogP 2.32, HBA 3, HBD 1, PSA 33.62, QED 0.78
Compound (SMILES): c1ccc2c(c1)CCCC2NC1=NCCCO1
InChIKey: LAMFPOWZDAOQTK-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonistic activity towards human Alpha-2A adrenergic receptor was measured as ability to inhibit forskolin-stimulated synthesis of cyclic adenosine monophosphate
Measurement: EC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 230.31, ALogP 2.43, HBA 3, HBD 1, PSA 33.62, QED 0.8
Compound (SMILES): C/C=C(\C)CC(=C/C(=O)O)/C=C(C)/C=C1\CCCC(CC)=C1C(C)C
InChIKey: WYHSHAGPFOUSAQ-LUYUSAMYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P18911
Assay: Inhibition of binding to murine Retinoic acid receptor RAR gamma
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 342.52, ALogP 6.77, HBA 1, HBD 1, PSA 37.3, QED 0.31
Compound (SMILES): CCC(C)/C=C/CC(=C/C(=O)O)/C=C/C1=C(C)CCCC1(C)C
InChIKey: YLWKTERFWUXEBW-JWYDBHJESA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P18911
Assay: Inhibition of binding to murine Retinoic acid receptor RAR gamma
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 316.49, ALogP 6.07, HBA 1, HBD 1, PSA 37.3, QED 0.35
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](S)CCN1C(=O)N(C)C(C)(C)C1=O)C(C)(C)C
InChIKey: GTXSRFUZSLTDFX-HRCADAONSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 499.68, ALogP 1.16, HBA 6, HBD 4, PSA 127.92, QED 0.26
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO
InChIKey: YKPYIPVDTNNYCN-INIZCTEOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 423.52, ALogP 2.26, HBA 7, HBD 2, PSA 108.83, QED 0.56
Compound (SMILES): C1CCCC(NC2=NCCO2)CC1
InChIKey: DAIRUBYTBODIKT-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonistic activity towards human Alpha-2A adrenergic receptor was measured as ability to inhibit forskolin-stimulated synthesis of cyclic adenosine monophosphate
Measurement: EC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 182.27, ALogP 1.68, HBA 3, HBD 1, PSA 33.62, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1cnc(N)nc1N)CC2
InChIKey: GLXXCDORQLSBNC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antibacterial activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus pneumoniae 1/1
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 315.38, ALogP 1.22, HBA 7, HBD 2, PSA 99.52, QED 0.87
Compound (SMILES): CN1CCN(CCc2ccc(Cl)c(Cl)c2)CC1
InChIKey: SUIZRDJCBVPASY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.21, ALogP 2.78, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(O)c(Br)cc(OC)c1OC
InChIKey: WGLPSCZHULDZSS-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2short receptor in CHO cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 387.27, ALogP 2.39, HBA 5, HBD 2, PSA 71.03, QED 0.78
Compound (SMILES): COc1ccc(-c2oc3ccccc3c(=O)c2O)cc1OC
InChIKey: BXLAVJWSFYZDPF-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): Oc1cccc(O)c1O
InChIKey: WQGWDDDVZFFDIG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 126.11, ALogP 0.8, HBA 3, HBD 3, PSA 60.69, QED 0.45
Compound (SMILES): COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC
InChIKey: HXTGXYRHXAGCFP-OAQYLSRUSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51787
Assay: Binding affinity at Voltage-gated potassium channel
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 373.47, ALogP 3.83, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1.O=C(O)CCC(=O)O
InChIKey: LLDWLPRYLVPDTG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: In vitro inhibition of Vascular endothelial growth factor receptor 1 (VEGFR-1) expressed in baculovirus
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): O=C(NO)c1ccccc1O
InChIKey: HBROZNQEVUILML-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant human myeloperoxidase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 153.14, ALogP 0.51, HBA 3, HBD 3, PSA 69.56, QED 0.41
Compound (SMILES): CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C
InChIKey: XJLATMLVMSFZBN-VYDXJSESSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibitory activity towards Ni-peptide deformylase of Staphylococcus aureus
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 385.51, ALogP 1.2, HBA 5, HBD 4, PSA 118.97, QED 0.24
Compound (SMILES): CC1Oc2cc(O)cc(O)c2N=C1c1ccc(O)cc1
InChIKey: LIEZHLXUCGSNOU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards estrogen receptor alpha by [3H]17-beta-estradiol displacement.
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 271.27, ALogP 2.71, HBA 5, HBD 3, PSA 82.28, QED 0.74
Compound (SMILES): CS(=O)(=O)O.Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1
InChIKey: CVKUMNRCIJMVAR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92480 nM (pChEMBL 4.033999919891357)
Descriptors: MW 305.76, ALogP 2.73, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(O)c3c(=O)c2OC)cc1OC
InChIKey: JDVPHCLYMGBZLE-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 418.4, ALogP 3.22, HBA 9, HBD 1, PSA 105.82, QED 0.62
Compound (SMILES): COc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: LRRDBQACGOYDLN-LUAWRHEFSA-N
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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 258.75, ALogP 3.1, HBA 5, HBD 0, PSA 34.48, QED 0.78
Compound (SMILES): COc1cc(O)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1
InChIKey: HHGPYJLEJGNWJA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of Hoechst 33342 preincubated for 30 mins before Hoechst 33342 addition measured after 120 mins by fluorescence assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 358.35, ALogP 3.2, HBA 7, HBD 1, PSA 87.36, QED 0.75
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCNCC1
InChIKey: UPTYCYWTFGTCCG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 277.35, ALogP 0.83, HBA 4, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): O=C1CC(c2ccccc2O)Oc2ccccc21
InChIKey: KZKWCKFDCPVDFJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) using oracin as substrate measured after 30 mins in presence of NADPH generating system by HPLC method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 240.26, ALogP 3.1, HBA 3, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): O=C1c2cc(Br)ccc2-n2c1nc1ccccc1c2=O
InChIKey: INPHXCCBDRGBRF-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant full length C-terminal His-tagged human TDO expressed in Escherichia coli using L-Trp as substrate after 30 mins
Measurement: IC50 = 937 nM (pChEMBL 6.03000020980835)
Descriptors: MW 327.14, ALogP 2.69, HBA 4, HBD 0, PSA 51.96, QED 0.5
Compound (SMILES): Cc1ccc2c(c1)C(=O)c1nc3ccccc3c(=O)n1-2
InChIKey: DSZRZFCUYHAAAE-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in human U87 MG cells using L-Trp as substrate after 8 hrs
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 262.27, ALogP 2.24, HBA 4, HBD 0, PSA 51.96, QED 0.49
Compound (SMILES): C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1
InChIKey: CYXKNKQEMFBLER-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Compound was evaluated for inhibition of human AGTR2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.5, ALogP 5.3, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): O=C1c2ccccc2-n2c1nc1ccccc1c2=O
InChIKey: VQQVWGVXDIPORV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 248.24, ALogP 1.93, HBA 4, HBD 0, PSA 51.96, QED 0.48
Compound (SMILES): O=C1c2cc([N+](=O)[O-])ccc2-n2c1nc1ccccc1c2=O
InChIKey: UFMQJYHLIUACCG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Uncompetitive inhibition of human recombinant IDO1 using L-tryptophan as substrate
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 293.24, ALogP 1.84, HBA 6, HBD 0, PSA 95.1, QED 0.39
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIKey: PASOFFRBGIVJET-YRKGHMEHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX binding to adenosine A1 receptors of bovine cortical membranes
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 281.27, ALogP -1.59, HBA 9, HBD 4, PSA 139.54, QED 0.52
Compound (SMILES): CCCn1c(C)c(C(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: LJSBBBWQTLXQEN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: In vitro inhibitory activity towards human cannabinoid receptors 2 using fluorescence assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 327.43, ALogP 5.74, HBA 2, HBD 0, PSA 22, QED 0.44
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1CSc2ccccc2O1
InChIKey: QAUVAHYHKLRJCQ-CQSZACIVSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 361.46, ALogP 3.23, HBA 6, HBD 1, PSA 48.95, QED 0.73
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: NAVMQTYZDKMPEU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Partial agonist activity at recombinant human GAL4-DBD-fused LXRbeta-LBD expressed in HEK293T cells measured after 12 to 14 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 348.49, ALogP 6.1, HBA 1, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12
InChIKey: VCCRNZQBSJXYJD-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc2nc(N)ncc2cc1-c1ccccc1
InChIKey: YJOFXQWQYIOWNT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against cytosolic c-Src
Measurement: IC50 = 19330 nM (pChEMBL 4.710000038146973)
Descriptors: MW 336.4, ALogP 3.19, HBA 5, HBD 3, PSA 105.82, QED 0.67
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c(O)c(O)ccc12
InChIKey: COCYGNDCWFKTMF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): O=P1(NCCCl)OCCCN1CCCl
InChIKey: HOMGKSMUEGBAAB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.09, ALogP 1.88, HBA 2, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CC(C)OP(=O)(F)OC(C)C
InChIKey: MUCZHBLJLSDCSD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE assessed as equilibrium binding by modified Ellman's spectrophotometric method
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 184.15, ALogP 2.91, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): CC(/C=C/[C@H]1C[C@@]1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: BOOOLEGQBVUTKC-DHPCXDHDSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation in CV-1 cells expressing retinoic acid receptor RAR alpha
Measurement: EC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 352.52, ALogP 5.9, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): CC(/C=C/[C@@H]1C[C@]1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: BOOOLEGQBVUTKC-NVQSDHBMSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of [3H]9-cis-retinoic acid binding to baculovirus expressed retinoic acid receptor RXR-alpha
Measurement: Kd = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 352.52, ALogP 5.9, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)[C@@H]12
InChIKey: PBHFNBQPZCRWQP-QUCCMNQESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity against Butyrylcholinesterase in cortex
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 337.42, ALogP 3.67, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): c1ccc2c(c1)CCCC2NC1=NCCO1
InChIKey: FXNNPMSELIMMHU-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonistic activity towards human Alpha-2B adrenergic receptor was measured as ability to inhibit forskolin-stimulated synthesis of cyclic adenosine monophosphate
Measurement: EC50 = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 216.28, ALogP 2.04, HBA 3, HBD 1, PSA 33.62, QED 0.78
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIKey: VBGLYOIFKLUMQG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S1
Assay: Agonist activity at ionomycin-stimulated TRPV2 (unknown origin) activation
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 310.44, ALogP 5.73, HBA 2, HBD 1, PSA 29.46, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)cc1
InChIKey: FYXWOKCKADGGGY-CTNGQTDRSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat plasma BChE by Ellman's method
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 367.45, ALogP 3.68, HBA 5, HBD 1, PSA 54.04, QED 0.9
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CCc3ccccc3)[C@@H]1N2C
InChIKey: SUYCPJVAABOKNP-UNMCSNQZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 365.48, ALogP 3.39, HBA 4, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): CCC[C@H]1CCCCC1NC1=NCCO1
InChIKey: WDSZUSABLKNHCZ-VUWPPUDQSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonistic activity towards human Alpha-2B adrenergic receptor was measured as ability to inhibit forskolin-stimulated synthesis of cyclic adenosine monophosphate
Measurement: EC50 = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 210.32, ALogP 2.32, HBA 3, HBD 1, PSA 33.62, QED 0.78
Compound (SMILES): c1ccc2c(c1)CCCC2NC1=NCCCO1
InChIKey: LAMFPOWZDAOQTK-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonistic activity towards human Alpha-2B adrenergic receptor was measured as ability to inhibit forskolin-stimulated synthesis of cyclic adenosine monophosphate
Measurement: EC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 230.31, ALogP 2.43, HBA 3, HBD 1, PSA 33.62, QED 0.8
Compound (SMILES): C/C=C(\C)CC(=C/C(=O)O)/C=C(C)/C=C1\CCCC(CC)=C1C(C)C
InChIKey: WYHSHAGPFOUSAQ-LUYUSAMYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P28700
Assay: Inhibition of binding to murine Retinoid X receptor RXR alpha
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 342.52, ALogP 6.77, HBA 1, HBD 1, PSA 37.3, QED 0.31
Compound (SMILES): CCC(C)/C=C/CC(=C/C(=O)O)/C=C/C1=C(C)CCCC1(C)C
InChIKey: YLWKTERFWUXEBW-JWYDBHJESA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P28700
Assay: Inhibition of binding to murine Retinoid X receptor RXR alpha
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 316.49, ALogP 6.07, HBA 1, HBD 1, PSA 37.3, QED 0.35
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](S)CCN1C(=O)N(C)C(C)(C)C1=O)C(C)(C)C
InChIKey: GTXSRFUZSLTDFX-HRCADAONSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 499.68, ALogP 1.16, HBA 6, HBD 4, PSA 127.92, QED 0.26
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO
InChIKey: YKPYIPVDTNNYCN-INIZCTEOSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrilysin (matrix metalloprotease-7).
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 423.52, ALogP 2.26, HBA 7, HBD 2, PSA 108.83, QED 0.56
Compound (SMILES): C1CCCC(NC2=NCCO2)CC1
InChIKey: DAIRUBYTBODIKT-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonistic activity towards human Alpha-2B adrenergic receptor was measured as ability to inhibit forskolin-stimulated synthesis of cyclic adenosine monophosphate
Measurement: EC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 182.27, ALogP 1.68, HBA 3, HBD 1, PSA 33.62, QED 0.63
Compound (SMILES): CN1CCN(CCc2ccc(Cl)c(Cl)c2)CC1
InChIKey: SUIZRDJCBVPASY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 273.21, ALogP 2.78, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(O)c(Br)cc(OC)c1OC
InChIKey: WGLPSCZHULDZSS-JTQLQIEISA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23990 from dopamine D1 receptor in pig striatal membrane
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 387.27, ALogP 2.39, HBA 5, HBD 2, PSA 71.03, QED 0.78
Compound (SMILES): COc1ccc(-c2oc3ccccc3c(=O)c2O)cc1OC
InChIKey: BXLAVJWSFYZDPF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): Oc1cccc(O)c1O
InChIKey: WQGWDDDVZFFDIG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 126.11, ALogP 0.8, HBA 3, HBD 3, PSA 60.69, QED 0.45
Compound (SMILES): COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC
InChIKey: HXTGXYRHXAGCFP-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [3H]ketanserin from CHO cells expressing human 5-hydroxytryptamine 2A receptor was determined
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 373.47, ALogP 3.83, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1.O=C(O)CCC(=O)O
InChIKey: LLDWLPRYLVPDTG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibition of Vascular endothelial growth factor receptor 2 (VEGFR-2)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): O=C(NO)c1ccccc1O
InChIKey: HBROZNQEVUILML-UHFFFAOYSA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ubiquinol-1 as substrate incubated for 2 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 5930 nM (pChEMBL 5.230000019073486)
Descriptors: MW 153.14, ALogP 0.51, HBA 3, HBD 3, PSA 69.56, QED 0.41
Compound (SMILES): CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C
InChIKey: XJLATMLVMSFZBN-VYDXJSESSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Antibacterial activity against Escherichia coli Peptide deformylase. Ni
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 385.51, ALogP 1.2, HBA 5, HBD 4, PSA 118.97, QED 0.24
Compound (SMILES): CC1Oc2cc(O)cc(O)c2N=C1c1ccc(O)cc1
InChIKey: LIEZHLXUCGSNOU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Ability to activate estrogen receptor 2-mediated transcription.
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 271.27, ALogP 2.71, HBA 5, HBD 3, PSA 82.28, QED 0.74
Compound (SMILES): CS(=O)(=O)O.Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1
InChIKey: CVKUMNRCIJMVAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  198.14 nM (pChEMBL 6.703000068664551)
Descriptors: MW 305.76, ALogP 2.73, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(O)c3c(=O)c2OC)cc1OC
InChIKey: JDVPHCLYMGBZLE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 418.4, ALogP 3.22, HBA 9, HBD 1, PSA 105.82, QED 0.62
Compound (SMILES): COc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: LRRDBQACGOYDLN-LUAWRHEFSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 258.75, ALogP 3.1, HBA 5, HBD 0, PSA 34.48, QED 0.78
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCNCC1
InChIKey: UPTYCYWTFGTCCG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 277.35, ALogP 0.83, HBA 4, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): O=C1CC(c2ccccc2O)Oc2ccccc21
InChIKey: KZKWCKFDCPVDFJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK-293 cells incubated for 10 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 240.26, ALogP 3.1, HBA 3, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): O=C1c2cc(Br)ccc2-n2c1nc1ccccc1c2=O
InChIKey: INPHXCCBDRGBRF-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Uncompetitive inhibition of recombinant full length C-terminal His-tagged human TDO expressed in Escherichia coli using L-Trp as substrate after 30 mins by Dixon plot analysis
Measurement: Ki = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 327.14, ALogP 2.69, HBA 4, HBD 0, PSA 51.96, QED 0.5
Compound (SMILES): Cc1ccc2c(c1)C(=O)c1nc3ccccc3c(=O)n1-2
InChIKey: DSZRZFCUYHAAAE-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) expressed in HEK293 cells using L-Trp as substrate after 8 hrs
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 262.27, ALogP 2.24, HBA 4, HBD 0, PSA 51.96, QED 0.49
Compound (SMILES): C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1
InChIKey: CYXKNKQEMFBLER-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 277.5, ALogP 5.3, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): O=C1c2ccccc2-n2c1nc1ccccc1c2=O
InChIKey: VQQVWGVXDIPORV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 248.24, ALogP 1.93, HBA 4, HBD 0, PSA 51.96, QED 0.48
Compound (SMILES): O=C1c2cc([N+](=O)[O-])ccc2-n2c1nc1ccccc1c2=O
InChIKey: UFMQJYHLIUACCG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Uncompetitive inhibition of human recombinant IDO1 using L-tryptophan as substrate
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 293.24, ALogP 1.84, HBA 6, HBD 0, PSA 95.1, QED 0.39
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIKey: PASOFFRBGIVJET-YRKGHMEHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to adenosine A2A receptors of bovine striatal membranes
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 281.27, ALogP -1.59, HBA 9, HBD 4, PSA 139.54, QED 0.52
Compound (SMILES): CCCn1c(C)c(C(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: LJSBBBWQTLXQEN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain by filtration assay
Measurement: Ki = 164.06 nM (pChEMBL 6.789999961853027)
Descriptors: MW 327.43, ALogP 5.74, HBA 2, HBD 0, PSA 22, QED 0.44
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1CSc2ccccc2O1
InChIKey: QAUVAHYHKLRJCQ-CQSZACIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 361.46, ALogP 3.23, HBA 6, HBD 1, PSA 48.95, QED 0.73
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: NAVMQTYZDKMPEU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Partial agonist activity at recombinant human GAL4-DBD-fused LXRalpha-LBD expressed in HEK293T cells measured after 12 to 14 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 348.49, ALogP 6.1, HBA 1, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12
InChIKey: VCCRNZQBSJXYJD-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 by EROD assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c(O)c(O)ccc12
InChIKey: COCYGNDCWFKTMF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): O=P1(NCCCl)OCCCN1CCCl
InChIKey: HOMGKSMUEGBAAB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.09, ALogP 1.88, HBA 2, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CC(C)OP(=O)(F)OC(C)C
InChIKey: MUCZHBLJLSDCSD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 184.15, ALogP 2.91, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): CC(/C=C/[C@H]1C[C@@]1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: BOOOLEGQBVUTKC-DHPCXDHDSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation in CV-1 cells expressing retinoic acid receptor RAR beta
Measurement: EC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 352.52, ALogP 5.9, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): CC(/C=C/[C@@H]1C[C@]1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: BOOOLEGQBVUTKC-NVQSDHBMSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Inhibition of [3H]9-cis-retinoic acid binding to baculovirus expressed retinoic acid receptor RXR-beta
Measurement: Kd = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 352.52, ALogP 5.9, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)[C@@H]12
InChIKey: PBHFNBQPZCRWQP-QUCCMNQESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity against Butyrylcholinesterase in plasma
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 337.42, ALogP 3.67, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): c1ccc2c(c1)CCCC2NC1=NCCO1
InChIKey: FXNNPMSELIMMHU-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonistic activity towards human Alpha-2C adrenergic receptor was measured as ability to inhibit forskolin-stimulated synthesis of cyclic adenosine monophosphate
Measurement: EC50 = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 216.28, ALogP 2.04, HBA 3, HBD 1, PSA 33.62, QED 0.78
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIKey: VBGLYOIFKLUMQG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S1
Assay: Agonist activity at ionomycin-stimulated TRPV2 (unknown origin) channel desensitization in presence of lysophosphatidylcholine
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.44, ALogP 5.73, HBA 2, HBD 1, PSA 29.46, QED 0.73
Compound (SMILES): CCC[C@H]1CCCCC1NC1=NCCO1
InChIKey: WDSZUSABLKNHCZ-VUWPPUDQSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonistic activity towards human Alpha-2C adrenergic receptor was measured as ability to inhibit forskolin-stimulated synthesis of cyclic adenosine monophosphate
Measurement: EC50 = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 210.32, ALogP 2.32, HBA 3, HBD 1, PSA 33.62, QED 0.78
Compound (SMILES): c1ccc2c(c1)CCCC2NC1=NCCCO1
InChIKey: LAMFPOWZDAOQTK-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonistic activity towards human Alpha-2C adrenergic receptor was measured as ability to inhibit forskolin-stimulated synthesis of cyclic adenosine monophosphate
Measurement: EC50 = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 230.31, ALogP 2.43, HBA 3, HBD 1, PSA 33.62, QED 0.8
Compound (SMILES): C/C=C(\C)CC(=C/C(=O)O)/C=C(C)/C=C1\CCCC(CC)=C1C(C)C
InChIKey: WYHSHAGPFOUSAQ-LUYUSAMYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Inhibition of binding to murine Retinoid X receptor RXR beta
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 342.52, ALogP 6.77, HBA 1, HBD 1, PSA 37.3, QED 0.31