lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C=CC(=O)c2c(O)c(Cl)c(Cl)c(O)c21
InChIKey: KFAVXUQFBGHURZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 259.04, ALogP 2.34, HBA 4, HBD 2, PSA 74.6, QED 0.7
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)Nc1c(O)cc(S(=O)(=O)O)c2ccccc12
InChIKey: OGFFKJWMVZFYCI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The 50% inhibitory concentration was measured as inhibition of Ribonuclease H activity of reverse transcriptase
Measurement: IC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 477.67, ALogP 7.21, HBA 4, HBD 3, PSA 103.7, QED 0.13
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Nc3ncccc3[N+](=O)[O-])cc12
InChIKey: SZQUYNBBTURBHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of forskolin stimulated adenylate cyclase at 5-hydroxytryptamine 1A receptor
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 325.37, ALogP 3.32, HBA 5, HBD 2, PSA 87.09, QED 0.54
Compound (SMILES): Cc1ncc(COP(=O)(O)O)c(C=O)c1O
InChIKey: NGVDGCNFYWLIFO-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Competitive inhibition of LMW-PTP isoform A (unknown origin)
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 247.14, ALogP 0.52, HBA 5, HBD 3, PSA 116.95, QED 0.52
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(Nc3ncccc3[N+](=O)[O-])cc12
InChIKey: YPFIYPNOWVPAPR-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of forskolin stimulated adenylate cyclase at 5-hydroxytryptamine 1A receptor
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 351.41, ALogP 3.85, HBA 5, HBD 2, PSA 87.09, QED 0.54
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(Nc4ncccc4[N+](=O)[O-])cc23)C1
InChIKey: GKTWNPQNDWIPDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of forskolin stimulated adenylate cyclase at 5-hydroxytryptamine 1A receptor
Measurement: EC50 = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 337.38, ALogP 3.63, HBA 5, HBD 2, PSA 87.09, QED 0.56
Compound (SMILES): O=[N+]([O-])c1cccnc1Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1
InChIKey: QGSFFVWTEIOHEG-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of forskolin stimulated adenylate cyclase at 5-hydroxytryptamine 1A receptor
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 337.38, ALogP 3.51, HBA 5, HBD 3, PSA 95.88, QED 0.49
Compound (SMILES): CN(C)CC1CC2c3c(F)cccc3Cc3ccccc3N2O1
InChIKey: RJYJDEQXOIQEGZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at human cloned Histamine H1 receptor expressed in CHO cells by [3H]pyrilamine displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 312.39, ALogP 3.54, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)Nc1c(OC(=O)CCCCCCCCCCCCCCC)cc(S(=O)(=O)O)c2ccccc12
InChIKey: PQSSNMNYWBIKIT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The 50% inhibitory concentration was measured as inhibition of Ribonuclease H activity of reverse transcriptase
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 716.08, ALogP 12.89, HBA 5, HBD 2, PSA 109.77, QED 0.03
Compound (SMILES): CN(C)CC1CC2c3cc(F)ccc3Cc3ccc(F)cc3N2O1
InChIKey: GEDGEGJCGBTAON-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at human cloned Histamine H1 receptor expressed in CHO cells by [3H]pyrilamine displacement.
Measurement: IC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 330.38, ALogP 3.68, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CN(C)CC1CC2c3ccccc3Cc3ccc(F)cc3N2O1
InChIKey: MSQRTETUBFIHMP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at human cloned Histamine H1 receptor expressed in CHO cells by [3H]pyrilamine displacement.
Measurement: IC50 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 312.39, ALogP 3.54, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12
InChIKey: CZTQZXZIADLWOZ-CRAIPNDOSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.5, ALogP -0.32, HBA 6, HBD 1, PSA 93.42, QED 0.52
Compound (SMILES): CN(C)CCc1c(C(=O)NCc2ccccc2)[nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc12
InChIKey: HSNKNLJVZSIGFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor in rat cortex homogenates.
Measurement: Ki = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 475.59, ALogP 3.07, HBA 4, HBD 3, PSA 97.54, QED 0.41
Compound (SMILES): Cc1cccc2c1Cc1ccccc1C1CC(CN(C)C)ON21
InChIKey: KTWZXHKXAGXWOB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at human cloned Histamine H1 receptor expressed in CHO cells by [3H]pyrilamine displacement.
Measurement: IC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 308.43, ALogP 3.71, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): COc1ccc(CN(CC(=O)NO)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: FVEJQZRUPDCJKK-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 380.42, ALogP 1.4, HBA 6, HBD 2, PSA 105.17, QED 0.53
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCc1ccccc1)CC2
InChIKey: VBFCKBBGHPJVIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Tested for binding affinity against 5-hydroxytryptamine 1C receptor from rat frontal cortical regions using [3H]mesulergine as radioligand
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 335.45, ALogP 2.66, HBA 3, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: WMBWREPUVVBILR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccccc2)cc1
InChIKey: QCLOBJCDRHHNCL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 350.4, ALogP 1.39, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): Cn1ccc2c3c(ccc21)N(C(=O)Nc1cccnc1)CC3
InChIKey: WWORPZXUCHHSOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Inhibitory potency against rat stomach fundus 5-hydroxytryptamine 2B receptor
Measurement: Kd = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 292.34, ALogP 3.17, HBA 3, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): Cn1ccc2c3c(ccc21)N(C(=O)Nc1cccnc1)CCC3
InChIKey: POOWHIHRODVUFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Inhibitory potency against rat stomach fundus 5-hydroxytryptamine 2B receptor
Measurement: Kd = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 306.37, ALogP 3.56, HBA 3, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): Cn1ccc2cc(NC(=O)Nc3cccnc3)ccc21
InChIKey: OJZZJTLBYXHUSJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 266.3, ALogP 3.22, HBA 3, HBD 2, PSA 58.95, QED 0.75
Compound (SMILES): O=C(OC1CC2CCCC1N2)c1ccccc1
InChIKey: AKLGENRCHBXEKW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]- quinuclidinyl benzilate binding to human Muscarinic acetylcholine receptor M2 expressed in CHO cell membrane
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 231.29, ALogP 2.13, HBA 3, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): CN(C)CC1CC2c3ccccc3Cc3c(F)cccc3N2O1
InChIKey: QBPDZEVGAGDUQY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at human cloned Histamine H1 receptor expressed in CHO cells by [3H]pyrilamine displacement.
Measurement: IC50 = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 312.39, ALogP 3.54, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): c1ccc(CCCCN2CCN(c3ccccc3)CC2)cc1
InChIKey: BGDZXIKVCVQJFR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards Dopamine receptor D1 in rat membranes using [3H]SCH-23390 as radioligand
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 294.44, ALogP 3.83, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(NCCCO)nc21
InChIKey: OPQGFIAVPSXOBO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.43, ALogP 2.81, HBA 7, HBD 3, PSA 87.89, QED 0.55
Compound (SMILES): CCCNc1nc(SC)nc2c1cnn2CC(Cl)c1ccccc1
InChIKey: FVIKFBIXNDQJFF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl by filter-binding assay
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 361.9, ALogP 4.35, HBA 6, HBD 1, PSA 55.63, QED 0.38
Compound (SMILES): Cn1ccc2cc3c(cc21)CCCN3C(=O)Nc1cccnc1
InChIKey: ITVMJNOYTVOMMO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Inhibitory potency against rat stomach fundus 5-hydroxytryptamine 2B receptor
Measurement: Kd = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 306.37, ALogP 3.56, HBA 3, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21
InChIKey: GNBHRKFJIUUOQI-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VC69
Assay: Inhibition of mouse Oat1-mediated [3H]PAH uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 332.31, ALogP 3.67, HBA 5, HBD 2, PSA 75.99, QED 0.61
Compound (SMILES): CN(C)CC1CC2c3ccccc3Cc3cc(F)ccc3N2O1
InChIKey: PSVLBKXIZLIMQR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at human cloned Histamine H1 receptor expressed in CHO cells by [3H]pyrilamine displacement.
Measurement: IC50 = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 312.39, ALogP 3.54, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CN(C)CC1CC2c3ccccc3Cc3ccc(Cl)cc3N2O1
InChIKey: JTLCTTWVUAIQHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells by [3H]mesulergine displacement.
Measurement: IC50 = 1.047 nM (pChEMBL 8.979999542236328)
Descriptors: MW 328.84, ALogP 4.06, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): Cc1[nH]c2ccccc2c1CC(=O)O
InChIKey: QJNNHJVSQUUHHE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 189.21, ALogP 2.1, HBA 1, HBD 2, PSA 53.09, QED 0.76
Compound (SMILES): C[C@@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
InChIKey: NEMGRZFTLSKBAP-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain mitochondria MAOB by radioenzymatic assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 302.35, ALogP 2.37, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCNCC2
InChIKey: HTQWGIHCFPWKAS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 231.3, ALogP 0.7, HBA 3, HBD 2, PSA 44.37, QED 0.75
Compound (SMILES): CCCCC/C=C\C/C=C\[C@@H]1C[C@H]1/C=C\C/C=C\CCCC(=O)[O-].[K+]
InChIKey: SEYFBIOCJDEBDH-RTGAMKNISA-M
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Compound was tested for the inhibition of 5-lipoxygenase of human PMN stimulated by calcium ionophore A-23187 for the formation of 5-HETE
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 330.51, ALogP 6.46, HBA 1, HBD 1, PSA 37.3, QED 0.29
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccccc1
InChIKey: HIQBGSUBPJSVCZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from Adenosine A1 receptor of bovine cortical membranes without GTP
Measurement: Ki = 69.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 448.95, ALogP 5.24, HBA 6, HBD 1, PSA 69.04, QED 0.28
Compound (SMILES): Sc1nc(-c2ccccc2)nn1-c1ccccc1
InChIKey: ZUEBSLXIWLEWET-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 253.33, ALogP 3.22, HBA 4, HBD 1, PSA 30.71, QED 0.71
Compound (SMILES): COc1ccc(C2=NNC(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: MRBFFQVXMIGKST-NWDGAFQWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 286.33, ALogP 2.12, HBA 4, HBD 1, PSA 59.92, QED 0.87
Compound (SMILES): CC(=O)N(O)C/C=C/c1cccc(Oc2ccccc2)c1
InChIKey: CEUDWZXMLMKPNN-SOFGYWHQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of (5(S)-hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoic acid production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 283.33, ALogP 3.73, HBA 3, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): O=c1c(C(c2ccc3c(c2)Cc2ccccc2-3)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: BVPLYGRRAAHKCO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Integration of DNA by HIV -1 integrase
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 500.51, ALogP 6.06, HBA 6, HBD 2, PSA 100.88, QED 0.31
Compound (SMILES): O=c1c(C(c2ccc(-c3ccccc3)cc2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: OIPHMWHPPCNNHP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Integration of DNA by HIV -1 integrase
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 488.5, ALogP 6.16, HBA 6, HBD 2, PSA 100.88, QED 0.31
Compound (SMILES): O=C(NCCSSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: LMAFSGDNHVBIHU-XUIWWLCJSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of semi-purified DNMT1
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 664.4, ALogP 3.68, HBA 10, HBD 6, PSA 163.84, QED 0.06
Compound (SMILES): Cc1c(C)n([C@H](C)c2ccccc2)c2nc(-c3ccccc3)nc(N)c12
InChIKey: RIUJMAVYUMOPIM-MRXNPFEDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Radioligand binding assay for [3H]NECA affinity towards adenosine A2A receptor of rat striatum
Measurement: Ki = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 342.45, ALogP 4.91, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): Nc1ccc2c(c1)Cc1ccccc1-2
InChIKey: CFRFHWQYWJMEJN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 181.24, ALogP 2.84, HBA 1, HBD 1, PSA 26.02, QED 0.53
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC
InChIKey: JTVPZMFULRWINT-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: DRUGMATRIX: Alpha-2A adrenergic receptor radioligand binding (ligand: MK-912)
Measurement: IC50 = 2078 nM (pChEMBL 5.679999828338623)
Descriptors: MW 328.43, ALogP 1.17, HBA 5, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): O=C(NCCc1ccccc1)c1cccnc1
InChIKey: IWAOAHRHJXBSFV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 226.28, ALogP 2.05, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCCCCC(=O)O)ccc43)cnc2n1
InChIKey: FVANIGOOFXRYPN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Concentration required to inhibit the rat liver Dihydrofolate reductase by 50% was determined; Range: 1100-1500
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 483.53, ALogP 4.04, HBA 9, HBD 3, PSA 153.37, QED 0.31
Compound (SMILES): O=c1c(C(c2ccccc2)c2c(O)oc3cc(O)ccc3c2=O)c(O)oc2cc(O)ccc12
InChIKey: ODCQPRXPYQBGAL-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 in presence of BSA
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 444.4, ALogP 3.9, HBA 8, HBD 4, PSA 141.34, QED 0.33
Compound (SMILES): O=c1c(Cc2c(O)oc3cc(O)ccc3c2=O)c(O)oc2cc(O)ccc12
InChIKey: OMERDYXUETUPTQ-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 in presence of BSA
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 368.3, ALogP 2.31, HBA 8, HBD 4, PSA 141.34, QED 0.42
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)O
InChIKey: IPCSVZSSVZVIGE-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Inhibition of TLR2 agonist Pam3Cys-Ser-(Lys)4-OH-mediated IL8 secretion in THP1 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 256.43, ALogP 5.55, HBA 1, HBD 1, PSA 37.3, QED 0.41
Compound (SMILES): CN(C)c1ccc(C(c2c(O)oc3ccccc3c2=O)c2c(O)oc3ccccc3c2=O)cc1
InChIKey: USKPTQBBWNBVFF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Integration of DNA by HIV -1 integrase
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 455.47, ALogP 4.56, HBA 7, HBD 2, PSA 104.12, QED 0.41
Compound (SMILES): c1ccc(CNC[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1
InChIKey: JCFDYNJSFCXYRT-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to displace [3H]- -5-HT binding to cloned 5-hydroxytryptamine 1D receptor stably expressed in chinese hamster cells (CHO cells)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 400.53, ALogP 3.4, HBA 5, HBD 2, PSA 61.77, QED 0.48
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2C
InChIKey: SIIICDNNMDMWCI-VOFREWHGSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Compound has been evaluated for its affinity towards Norepinephrine transporter by displacing the radio isotope [3H]nisoxetine from rat forebrain
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): Cc1cc(/N=N/c2ccccc2C)ccc1N
InChIKey: PFRYFZZSECNQOL-WUKNDPDISA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 225.29, ALogP 4.3, HBA 3, HBD 1, PSA 50.74, QED 0.6
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(C)cc1)N2C
InChIKey: MMKZDDDDODERSJ-GXRBRPDZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity on dopamine transporter of rat striated membranes using [3H]- mazindol.
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 273.38, ALogP 2.73, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CC(C)OC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2C
InChIKey: ZAQLTGAFVMGUMB-YKNYVSNTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radioligand
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 413.3, ALogP 3.81, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): Nc1nc(N)c2c(Sc3ccc(Cl)cc3)cccc2n1
InChIKey: AVRPDIOCAAWICH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli Dihydrofolate reductase in presence of 100 uM Dihydrofolate reductase
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 302.79, ALogP 3.6, HBA 5, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): O=c1c(C(c2ccc(O)cc2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: QKTZQXBYQAXPDG-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 428.4, ALogP 4.2, HBA 7, HBD 3, PSA 121.11, QED 0.39
Compound (SMILES): O=c1c(C(c2cccc(C(c3c(O)oc4ccccc4c3=O)c3c(O)oc4ccccc4c3=O)c2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: NRVYMGXBZAQMHM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Integration of DNA by HIV -1 integrase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 746.68, ALogP 7.3, HBA 12, HBD 4, PSA 201.76, QED 0.13
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIKey: LFOGEPKUSWRLCL-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibitory activity against matrix metalloprotease-7
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 504.61, ALogP 3.74, HBA 6, HBD 2, PSA 122.24, QED 0.59
Compound (SMILES): Cc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
InChIKey: UOJFGEAPSYQDIP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli Dihydrofolate reductase in presence of 100 uM Dihydrofolate reductase
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 282.37, ALogP 3.25, HBA 5, HBD 2, PSA 77.82, QED 0.75
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(N)=O)[nH]c3ccc(Cl)cc23)c1
InChIKey: GXWODWMYKXULHQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 362.84, ALogP 3.37, HBA 3, HBD 2, PSA 93.02, QED 0.75
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCN(C(=O)CC(C)C)CC3)cc2)cc1
InChIKey: UYFGGWJRPCRSHW-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibitory activity against matrix metalloprotease-7
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 488.61, ALogP 3.38, HBA 5, HBD 2, PSA 113.01, QED 0.56
Compound (SMILES): COCCOC(=O)N1CCC(C(C(=O)O)N(CCOC)S(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)CC1
InChIKey: IIBGHLQTRXDEKI-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibitory activity against matrix metalloprotease-7
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 564.66, ALogP 2.95, HBA 8, HBD 1, PSA 131.91, QED 0.36
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCN(C(=O)N4CCOCC4)CC3)cc2)cc1
InChIKey: ICFOTHUAZLHTNP-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibitory activity against matrix metalloprotease-7
Measurement: IC50 = 8570 nM (pChEMBL 5.070000171661377)
Descriptors: MW 517.6, ALogP 2.26, HBA 6, HBD 2, PSA 125.48, QED 0.58
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2ccccc21
InChIKey: VDWLCYCWLIKWBV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 257.31, ALogP 2.88, HBA 3, HBD 0, PSA 39.07, QED 0.71
Compound (SMILES): COCCOC(=O)N1CCC(C(NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)CC1
InChIKey: YUWSFQQPCKKPJG-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibitory activity against matrix metalloprotease-7
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 506.58, ALogP 2.59, HBA 7, HBD 2, PSA 131.47, QED 0.47
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCNCC3)cc2)cc1
InChIKey: QPSBVVFMTSFAJY-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibitory activity against matrix metalloprotease-7
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 404.49, ALogP 2.09, HBA 5, HBD 3, PSA 104.73, QED 0.65
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccccc1)N2C
InChIKey: OMBOXYLBBHNWHL-VOFREWHGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radioligand
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 259.35, ALogP 2.43, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CCOC(=O)N1CCC(C(NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)CC1
InChIKey: ILTCMGUVAAYHSE-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibitory activity against matrix metalloprotease-7
Measurement: IC50 = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 476.55, ALogP 2.96, HBA 6, HBD 2, PSA 122.24, QED 0.6
Compound (SMILES): CCOC(=O)[C@]1(NS(=O)(=O)Cc2ccccc2)CCCN(CC(=O)N[C@H]2CCCN(C(=N)N)[C@H]2O)C1=O
InChIKey: YLPFNSPUPARBLY-LTMIRXACSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity was evaluated against human trypsin cleavage of the chromogenic substrate
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 538.63, ALogP -1.18, HBA 8, HBD 5, PSA 195.22, QED 0.11
Compound (SMILES): COCCOC(=O)N1CCC(C(C(=O)O)N(C)S(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)CC1
InChIKey: IOANZCGEYMTXEK-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibitory activity against matrix metalloprotease-7
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 520.6, ALogP 2.93, HBA 7, HBD 1, PSA 122.68, QED 0.47
Compound (SMILES): Nc1ccc(-c2ccc(N)c(O)c2)cc1O
InChIKey: ZGDMDBHLKNQPSD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 216.24, ALogP 1.93, HBA 4, HBD 4, PSA 92.5, QED 0.43
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)NC(C(=O)O)C2CCN(C(=O)OCCOC)CC2)cc1
InChIKey: IRVGVLJCCVMVAY-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibitory activity against matrix metalloprotease-7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.56, ALogP 2.09, HBA 7, HBD 2, PSA 131.47, QED 0.44
Compound (SMILES): COC(=O)N1CCC(C(NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)CC1
InChIKey: SBYCYYMPCYJMTP-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibitory activity against matrix metalloprotease-7
Measurement: IC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 462.52, ALogP 2.57, HBA 6, HBD 2, PSA 122.24, QED 0.65
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCN(C(=O)OC(C)C)CC3)cc2)cc1
InChIKey: HGCZRPPCNXJXAB-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibitory activity against matrix metalloprotease-7
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 490.58, ALogP 3.35, HBA 6, HBD 2, PSA 122.24, QED 0.58
Compound (SMILES): CCCn1c(=O)c2nc(C3CCC(=O)C3)[nH]c2n(CCC)c1=O
InChIKey: RUHGOZFOVBMWOO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity towards adenosine A1 receptor using N6-[3H]cyclohexyladenosine in guinea pig forebrain membranes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 318.38, ALogP 1.54, HBA 6, HBD 1, PSA 89.75, QED 0.91
Compound (SMILES): COCCOC(=O)N1CCC(C(C(=O)O)N(Cc2ccccn2)S(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)CC1
InChIKey: BLYHHTXBRXLLOI-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibitory activity against matrix metalloprotease-7
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 597.69, ALogP 3.9, HBA 8, HBD 1, PSA 135.57, QED 0.31
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(NCCO)nc21
InChIKey: WHDJEAZLMYPLGL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.4, ALogP 2.42, HBA 7, HBD 3, PSA 87.89, QED 0.62
Compound (SMILES): O=C(O)c1ccccc1C(=O)c1ccc(Cl)cc1
InChIKey: YWECCEXWKFHHQJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at human Nurr1 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 260.68, ALogP 3.27, HBA 2, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): COCCOC(=O)N1CCC(C(NS(=O)(=O)c2ccc(-c3ccc(SC)cc3)cc2)C(=O)O)CC1
InChIKey: FNURWSLLBXZLRC-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibitory activity against matrix metalloprotease-7
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 522.65, ALogP 3.3, HBA 7, HBD 2, PSA 122.24, QED 0.36
Compound (SMILES): COCCOC(=O)N1CCC(C(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)C(=O)O)CC1
InChIKey: PYGZWPVJQNBFNS-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibitory activity against matrix metalloprotease-7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.55, ALogP 2.71, HBA 7, HBD 2, PSA 131.47, QED 0.48
Compound (SMILES): COCCOC(=O)N1CCC(C(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)C(=O)O)CC1
InChIKey: IMQVPVWXNJYVAS-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibitory activity against matrix metalloprotease-7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.55, ALogP 2.58, HBA 6, HBD 2, PSA 122.24, QED 0.53
Compound (SMILES): O=C(CC(CSc1ccccc1)C(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: JXAGDPXECXQWBC-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibitory activity against matrix metalloprotease-7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.92, ALogP 6.07, HBA 3, HBD 1, PSA 54.37, QED 0.36
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1ccccc1
InChIKey: XAUGWFWQVYXATQ-UHFFFAOYSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of IRAP (unknown origin) using L-pNA as substrate
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 233.29, ALogP 2.49, HBA 2, HBD 1, PSA 46.17, QED 0.88
Compound (SMILES): CCOC(=O)[C@]1(NS(=O)(=O)Cc2ccccc2)CCCN(CC(=O)N[C@H]2CCCN(C(=N)N)[C@@H]2O)C1=O
InChIKey: YLPFNSPUPARBLY-GWJPWWOOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity was evaluated against human trypsin cleavage of the chromogenic substrate
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 538.63, ALogP -1.18, HBA 8, HBD 5, PSA 195.22, QED 0.11
Compound (SMILES): Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1
InChIKey: FUSNMLFNXJSCDI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 100 nM (pChEMBL 7)
Descriptors: MW 307.42, ALogP 4.95, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): O=C(O)c1cc2ccccc2s1
InChIKey: DYSJMQABFPKAQM-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes assessed as inhibition of coumarin 7-hydroxylation after 10 mins by plate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 178.21, ALogP 2.6, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2
InChIKey: CZIHNRWJTSTCEX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: DRUGMATRIX: Norepinephrine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: Ki = 8524 nM (pChEMBL 5.070000171661377)
Descriptors: MW 223.27, ALogP 3.22, HBA 1, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O
InChIKey: LMJSLTNSBFUCMU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.66, ALogP 0.82, HBA 5, HBD 3, PSA 118.36, QED 0.66
Compound (SMILES): Cc1cc(=O)oc2cc(O)c(O)cc12
InChIKey: KVOJTUXGYQVLAJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): Cc1cc(-c2ccc(N)c(C)c2)ccc1N
InChIKey: NUIURNJTPRWVAP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 212.3, ALogP 3.13, HBA 2, HBD 2, PSA 52.04, QED 0.71
Compound (SMILES): CN(C)c1ccc2cc3ccc(N(C)C)cc3nc2c1
InChIKey: DPKHZNPWBDQZCN-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 fibril formation by thioflavin T assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 265.36, ALogP 3.52, HBA 3, HBD 0, PSA 19.37, QED 0.66
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CCC2O
InChIKey: MAZCFXDIYXGRAD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition against purified human erythrocyte carbonic anhydrase II was determined (acetozolamide used as control.)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 283.35, ALogP -0.39, HBA 6, HBD 2, PSA 114.53, QED 0.73
Compound (SMILES): c1cncc(-c2nc3ccccc3[nH]2)c1
InChIKey: BOUOQESVDURNSB-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of full length human recombinant LDHA expressed in Escherichia coli BL21 (DE3) cells after 10 mins by spectrophotometric analysis
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 195.22, ALogP 2.62, HBA 2, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl
InChIKey: JIVPVXMEBJLZRO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant full length CA4 by stopped-flow CO2 hydration method
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 338.77, ALogP 0.92, HBA 4, HBD 3, PSA 109.49, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc(Cl)cc2)cc1
InChIKey: HBPRCALADDGDIK-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 384.84, ALogP 2.04, HBA 5, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): CCN(CC)c1ccc2c(C)cc(=O)oc2c1
InChIKey: AFYCEAFSNDLKSX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 231.29, ALogP 2.95, HBA 3, HBD 0, PSA 33.45, QED 0.76
Compound (SMILES): Nc1ccc2cc3ccccc3cc2c1
InChIKey: YCSBALJAGZKWFF-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Inducers of Hypoxia Response. (Class of assay: confirmatory) [Related pubchem assays: 914 (Primary screen.), 915 (Primary screen.)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 193.25, ALogP 3.58, HBA 1, HBD 1, PSA 26.02, QED 0.43
Compound (SMILES): c1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3s2)c1
InChIKey: KUBONGDXTUOOLM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 381.55, ALogP 5.16, HBA 5, HBD 1, PSA 37.39, QED 0.55
Compound (SMILES): Nc1ccc(Cc2ccc(N)cc2)cc1
InChIKey: YBRVSVVVWCFQMG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 198.27, ALogP 2.44, HBA 2, HBD 2, PSA 52.04, QED 0.73
Compound (SMILES): O=C1C=CC(=O)c2c(O)c(Cl)c(Cl)c(O)c21
InChIKey: KFAVXUQFBGHURZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 259.04, ALogP 2.34, HBA 4, HBD 2, PSA 74.6, QED 0.7
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Nc3ncccc3[N+](=O)[O-])cc12
InChIKey: SZQUYNBBTURBHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28565
Assay: Inhibition of forskolin stimulated adenylate cyclase at 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 325.37, ALogP 3.32, HBA 5, HBD 2, PSA 87.09, QED 0.54
Compound (SMILES): Cc1ncc(COP(=O)(O)O)c(C=O)c1O
InChIKey: NGVDGCNFYWLIFO-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 247.14, ALogP 0.52, HBA 5, HBD 3, PSA 116.95, QED 0.52
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(Nc3ncccc3[N+](=O)[O-])cc12
InChIKey: YPFIYPNOWVPAPR-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28565
Assay: Inhibition of forskolin stimulated adenylate cyclase at 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 351.41, ALogP 3.85, HBA 5, HBD 2, PSA 87.09, QED 0.54
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(Nc4ncccc4[N+](=O)[O-])cc23)C1
InChIKey: GKTWNPQNDWIPDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28565
Assay: Inhibition of forskolin stimulated adenylate cyclase at 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 337.38, ALogP 3.63, HBA 5, HBD 2, PSA 87.09, QED 0.56
Compound (SMILES): O=[N+]([O-])c1cccnc1Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1
InChIKey: QGSFFVWTEIOHEG-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28565
Assay: Inhibition of forskolin stimulated adenylate cyclase at 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 337.38, ALogP 3.51, HBA 5, HBD 3, PSA 95.88, QED 0.49
Compound (SMILES): CN(C)CC1CC2c3cc(F)ccc3Cc3ccc(F)cc3N2O1
InChIKey: GEDGEGJCGBTAON-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity for human cloned Alpha-1A adrenergic receptor
Measurement: IC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 330.38, ALogP 3.68, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CN(C)CC1CC2c3ccccc3Cc3ccc(F)cc3N2O1
InChIKey: MSQRTETUBFIHMP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity for human cloned Alpha-1A adrenergic receptor
Measurement: IC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 312.39, ALogP 3.54, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12
InChIKey: CZTQZXZIADLWOZ-CRAIPNDOSA-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 415.5, ALogP -0.32, HBA 6, HBD 1, PSA 93.42, QED 0.52
Compound (SMILES): O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: WMBWREPUVVBILR-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccccc2)cc1
InChIKey: QCLOBJCDRHHNCL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 350.4, ALogP 1.39, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): Cn1ccc2c3c(ccc21)N(C(=O)Nc1cccnc1)CC3
InChIKey: WWORPZXUCHHSOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor of rat frontal cortex
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 292.34, ALogP 3.17, HBA 3, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): Cn1ccc2cc(NC(=O)Nc3cccnc3)ccc21
InChIKey: OJZZJTLBYXHUSJ-UHFFFAOYSA-N
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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 266.3, ALogP 3.22, HBA 3, HBD 2, PSA 58.95, QED 0.75
Compound (SMILES): O=C(OC1CC2CCCC1N2)c1ccccc1
InChIKey: AKLGENRCHBXEKW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine receptor M2 expressed in CHO cell membranes
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 231.29, ALogP 2.13, HBA 3, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): c1ccc(CCCCN2CCN(c3ccccc3)CC2)cc1
InChIKey: BGDZXIKVCVQJFR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for its binding affinity towards dopamine receptor D2 by using [3H]domperidone as radioligand
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 294.44, ALogP 3.83, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): CCCNc1nc(SC)nc2c1cnn2CC(Cl)c1ccccc1
InChIKey: FVIKFBIXNDQJFF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 361.9, ALogP 4.35, HBA 6, HBD 1, PSA 55.63, QED 0.38