lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1ccc(C)cc1)O2
InChIKey: PCEQNBCVZPRGRR-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from human Mineralocorticoid receptor
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 395.48, ALogP 4.52, HBA 4, HBD 1, PSA 64.63, QED 0.71
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1cccc(C)c1)O2
InChIKey: JRZWVYSKNVMDLP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human Progesterone receptor
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 395.48, ALogP 4.52, HBA 4, HBD 1, PSA 64.63, QED 0.71
Compound (SMILES): COC(=O)[C@H]1C2CC[C@@H]3C[C@@H]1/C(=C/c1ccc(F)cc1)CN23
InChIKey: UQARHYGLZSIVTP-CNGUDYHASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of reuptake of [3H]DA at Dopamine transporter (DAT)
Measurement: Ki = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 301.36, ALogP 2.86, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)c1cc2ccccc2cc1O
InChIKey: YZJSKRBKHCLMQC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 308.29, ALogP 3.71, HBA 4, HBD 2, PSA 92.47, QED 0.57
Compound (SMILES): NCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCc1ccccc1
InChIKey: CKUHVWJCONRCIC-NRFANRHFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity on mouse melanocortin 4 receptor (mMC4R) stably expressed in HEL cells
Measurement: EC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 407.52, ALogP 2.43, HBA 3, HBD 5, PSA 112.04, QED 0.33
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1ccc(C)cc1-3
InChIKey: HMUFHZZKXUITHF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity was determined against hPR-A (human progesterone receptor) using progesterone radioligand in competitive binding assay
Measurement: Ki = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 291.39, ALogP 5.16, HBA 2, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1c(F)cccc1-3
InChIKey: HESOWFNPBNZKMX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration for human progesterone receptor in T47D human breast cancer cell
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 295.36, ALogP 4.99, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): CN(C)C/C=C1\c2ccccc2COc2ccc(CC(=O)O)cc21
InChIKey: BMMSDSQQAGDCHS-RQZCQDPDSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibition constant against histamine H1 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 323.39, ALogP 3.2, HBA 3, HBD 1, PSA 49.77, QED 0.94
Compound (SMILES): CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C
InChIKey: FJAQNRBDVKIIKK-LFLQOBSNSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in relaxation of pBR322 DNA by SDS-PAGE analysis
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 697.14, ALogP 5.37, HBA 11, HBD 5, PSA 189.78, QED 0.09
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1cccc(F)c1)O2
InChIKey: VYJSUSIGTRGXQC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human Progesterone receptor
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 399.44, ALogP 4.35, HBA 4, HBD 1, PSA 64.63, QED 0.71
Compound (SMILES): COc1ccc(-c2cn(Cc3ccc(C)cc3)cn2)cc1
InChIKey: XAEAKTBHLFKUKT-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Staphylococcus aureus.
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 278.36, ALogP 3.92, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): NCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCc1ccccc1
InChIKey: LTPXHKJHVKQPSW-FQEVSTJZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity on mouse melanocortin 4 receptor (mMC4R) stably expressed in HEL cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.49, ALogP 2.04, HBA 3, HBD 5, PSA 112.04, QED 0.36
Compound (SMILES): NCCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCc1ccccc1
InChIKey: UGXCXESQVHWUAG-QHCPKHFHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity on mouse melanocortin 4 receptor (mMC4R) stably expressed in HEL cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.57, ALogP 3.21, HBA 3, HBD 5, PSA 112.04, QED 0.28
Compound (SMILES): CC1CC(C)(C)Nc2ccc3c(c21)COc1c(F)cc(F)cc1-3
InChIKey: QWPDENUMNMUTHR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at human progesterone receptor.
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 315.36, ALogP 5.22, HBA 2, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1ccc(Cl)cc1-3
InChIKey: GZULQASDNRKTNT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at human progesterone receptor.
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 311.81, ALogP 5.51, HBA 2, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1cc(C)cc(C)c1)O2
InChIKey: OKMFMKSZIXQMRJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human Progesterone receptor
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 409.51, ALogP 4.83, HBA 4, HBD 1, PSA 64.63, QED 0.67
Compound (SMILES): C[N+]1(Cc2ccccc2)CCN(c2nc3ccsc3n3cccc23)CC1
InChIKey: CHXZPUOMGXBHFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity for 5-hydroxytryptamine 1D receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.51, ALogP 4.02, HBA 4, HBD 0, PSA 20.54, QED 0.51
Compound (SMILES): Cc1cccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)NCc2ccccc2)c1
InChIKey: IBFSTESMBHZKAL-VWLOTQADSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity on mouse melanocortin 4 receptor (mMC4R) stably expressed in HEL cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.55, ALogP 4.2, HBA 2, HBD 4, PSA 86.02, QED 0.33
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C1C=[N+](C)c2ccccc21
InChIKey: SWQWEWYADDAXRZ-NDKIRZHOSA-O
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Antagonistic potency for NK-3 receptor was determined in vitro using isolated rat portal vein.
Measurement: Kd = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 589.72, ALogP 3.63, HBA 4, HBD 2, PSA 92.96, QED 0.31
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H]1C[C@H](O)CN1C(=O)c1cn(CCCCc2nnn[n-]2)c2ccccc12.[K+]
InChIKey: SVFCIDRSOYMBLN-PJEYUXBHSA-M
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity for NK-1 receptor was determined in vitro using isolated rabbit vena cava.
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 698.83, ALogP 4.29, HBA 8, HBD 3, PSA 149.34, QED 0.15
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1cccc(Cl)c1)O2
InChIKey: PHCCLYMMALQRTG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human Progesterone receptor
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 415.9, ALogP 4.87, HBA 4, HBD 1, PSA 64.63, QED 0.66
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1ccc(F)cc1)O2
InChIKey: JFBQVFCNTWRGTG-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from human Mineralocorticoid receptor
Measurement: IC50 = 2484 nM (pChEMBL 5.610000133514404)
Descriptors: MW 399.44, ALogP 4.35, HBA 4, HBD 1, PSA 64.63, QED 0.71
Compound (SMILES): c1cc2c(N3CCOCC3)nc3ccsc3n2c1
InChIKey: MQRSAESBFCOHPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity for 5-hydroxytryptamine 1D receptor
Measurement: IC50 = 93325.43 nM (pChEMBL 4.03000020980835)
Descriptors: MW 259.33, ALogP 2.39, HBA 5, HBD 0, PSA 29.77, QED 0.67
Compound (SMILES): CN1CCN(c2nc3ccsc3n3cccc23)CC1
InChIKey: OYQJNUJWLVFCPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity for 5-hydroxytryptamine 1D receptor
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 272.38, ALogP 2.3, HBA 5, HBD 0, PSA 23.78, QED 0.68
Compound (SMILES): NCCCCNC(=O)[C@H](CCc1ccccc1)NC(=O)NCc1ccccc1
InChIKey: ZYEKZRBOJZGNEJ-FQEVSTJZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity on mouse melanocortin 4 receptor (mMC4R) stably expressed in HEL cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.51, ALogP 2.34, HBA 3, HBD 4, PSA 96.25, QED 0.45
Compound (SMILES): CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2CC(=O)N2CCOCC2)cc1
InChIKey: WEZCXOSTNFUHCF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG potassium channel expressed in HEK293 cells
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 630.19, ALogP 3.01, HBA 8, HBD 0, PSA 102.83, QED 0.42
Compound (SMILES): C=CCN1CCN(c2nc3ccsc3n3cccc23)CC1
InChIKey: MSVKSHZVXNPCBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity for 5-hydroxytryptamine 1D receptor
Measurement: IC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 298.42, ALogP 2.86, HBA 5, HBD 0, PSA 23.78, QED 0.69
Compound (SMILES): CCOC(=O)CN1CCN(c2nc3ccsc3n3cccc23)CC1
InChIKey: PQWUNHKJEXFYJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity for 5-hydroxytryptamine 1D receptor
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 344.44, ALogP 2.23, HBA 7, HBD 0, PSA 50.08, QED 0.68
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1c(F)cc(F)cc1-3
InChIKey: IXAZIQYAFRPNHY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration for human progesterone in T47D human breast cancer cell
Measurement: EC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 313.35, ALogP 5.13, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): c1ccc(N2CCN(c3nc4ccsc4n4cccc34)CC2)cc1
InChIKey: ZJCWWTLTVPRANX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.45, ALogP 3.88, HBA 5, HBD 0, PSA 23.78, QED 0.56
Compound (SMILES): Nc1ncnc2nc(Br)[nH]c12
InChIKey: FVXHPCVBOXMRJP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.03, ALogP 0.7, HBA 4, HBD 2, PSA 80.48, QED 0.63
Compound (SMILES): Nc1ncnc2c1cnn2-c1ccccc1
InChIKey: KKDPIZPUTYIBFX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 211.23, ALogP 1.4, HBA 5, HBD 1, PSA 69.62, QED 0.66
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](c2nc(-c3ccc(Cl)cc3)no2)C1
InChIKey: MYYQJJHWMFXPIO-ZWKOTPCHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from serotonin transporter of rat brain
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 388.3, ALogP 5.25, HBA 4, HBD 0, PSA 42.16, QED 0.61
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](c2nc(-c3ccc(Cl)cc3)no2)C1
InChIKey: MYYQJJHWMFXPIO-MSOLQXFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from serotonin transporter of rat brain
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 388.3, ALogP 5.25, HBA 4, HBD 0, PSA 42.16, QED 0.61
Compound (SMILES): NCCCCNC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)NCc1ccccc1
InChIKey: LJBHFCJUGLSHFE-SANMLTNESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity on mouse melanocortin 4 receptor (mMC4R) stably expressed in HEL cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 474.61, ALogP 3.53, HBA 4, HBD 4, PSA 105.48, QED 0.28
Compound (SMILES): Fc1ccc(N2CCN(c3nc4ccsc4n4cccc34)CC2)cc1
InChIKey: JELVCMOTKGSBCH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor
Measurement: IC50 = 72443.6 nM (pChEMBL 4.139999866485596)
Descriptors: MW 352.44, ALogP 4.01, HBA 5, HBD 0, PSA 23.78, QED 0.54
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](c2nc(-c3ccc(Br)cc3)no2)C1
InChIKey: VGTHXWPAVSKNJJ-ZWKOTPCHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from serotonin transporter of rat brain
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 432.75, ALogP 5.36, HBA 4, HBD 0, PSA 42.16, QED 0.56
Compound (SMILES): CC(=O)OC[C@H]1C2CC[C@@H]3C[C@@H]1/C(=C/c1ccccc1)CN23
InChIKey: YJKPBUFSXAUNPN-XSYKACSLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of reuptake of [3H]DA at Dopamine transporter (DAT)
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 297.4, ALogP 3.12, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Nc1ncnc2c1ncn2C1CCCCC1
InChIKey: FRZBEYVOLNQETR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 217.28, ALogP 1.91, HBA 5, HBD 1, PSA 69.62, QED 0.79
Compound (SMILES): Nc1ncnc2c1ncn2C1CCCC1
InChIKey: KTJWHJNBTXITCB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 203.25, ALogP 1.52, HBA 5, HBD 1, PSA 69.62, QED 0.76
Compound (SMILES): O=C(Nc1ccccn1)c1cc2ccccc2cc1O
InChIKey: PHRLXUJXDQNSFA-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 264.28, ALogP 3.19, HBA 3, HBD 2, PSA 62.22, QED 0.75
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1cccs1)O2
InChIKey: YWPNXVQAAHGWCZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human Progesterone receptor
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 387.48, ALogP 4.28, HBA 5, HBD 1, PSA 64.63, QED 0.73
Compound (SMILES): CC(C)c1ccc(Cn2ccc3c4c(N)nc(NC5CC5)nc4ccc32)cc1
InChIKey: AVXQPEKZIGPIJW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.49, ALogP 4.91, HBA 5, HBD 2, PSA 68.76, QED 0.52
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](c2nc(-c3ccc(Br)cc3)no2)C1
InChIKey: VGTHXWPAVSKNJJ-MSOLQXFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from serotonin transporter of rat brain
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 432.75, ALogP 5.36, HBA 4, HBD 0, PSA 42.16, QED 0.56
Compound (SMILES): Brc1cccc(Nc2ncnc3cc4[nH]cnc4cc23)c1
InChIKey: BZHDPIVTQKXAQQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-src enzyme.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.18, ALogP 4.01, HBA 4, HBD 2, PSA 66.49, QED 0.58
Compound (SMILES): C#Cc1cc(Nc2ncnc3cc(OC)c(OC)cc23)ccc1F
InChIKey: UEKLAZGZLXRYAO-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Compound was evaluated for its concentration required to inhibit the rat liver F16BPase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.33, ALogP 3.51, HBA 5, HBD 1, PSA 56.27, QED 0.74
Compound (SMILES): O=C(CN1CCN(c2nc3ccsc3n3cccc23)CC1)N1CCCC1
InChIKey: BGPSOKRQZWMDEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 369.49, ALogP 2.29, HBA 6, HBD 0, PSA 44.09, QED 0.71
Compound (SMILES): Nc1nc(N)c2[nH]c(-c3ccccc3)nc2n1
InChIKey: WGJICLLGFIVHNE-UHFFFAOYSA-N
Target: Venus kinase receptor 2 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: D5JEH1
Assay: Binding affinity to Schistosoma mansoni N-terminal His6-tagged full-length VKR2 kinase domain expressed in baculovirus infected Sf9 insect cells in presence of ATPgammaS by SPR analysis
Measurement: Kd = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 226.24, ALogP 1.18, HBA 5, HBD 3, PSA 106.5, QED 0.58
Compound (SMILES): Cn1cnc2ncnc(N)c21
InChIKey: HCGHYQLFMPXSDU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 149.16, ALogP -0.05, HBA 5, HBD 1, PSA 69.62, QED 0.57
Compound (SMILES): COc1ccc2c(c1)-c1ccc3c(c1CO2)C(C)=CC(C)(C)N3
InChIKey: GHHQOEGOQYZOJT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration for human progesterone receptor in T47D human breast cancer cell
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 307.39, ALogP 4.86, HBA 3, HBD 1, PSA 30.49, QED 0.82
Compound (SMILES): O=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1C[C@H](O)CN1C(=O)c1cn(CCCCc2nnn[n-]2)c2ccccc12.[K+]
InChIKey: VMNQRXDFPPQGIH-GCXOHJGRSA-M
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity for NK-1 receptor was determined in vitro using isolated rabbit vena cava.
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 810.76, ALogP 5.74, HBA 9, HBD 4, PSA 171.12, QED 0.07
Compound (SMILES): CC1CC(C)(C)Nc2ccc3c(c21)COc1ccc([N+](=O)[O-])cc1-3
InChIKey: JXCHEAFROKFUTG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at human progesterone receptor.
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 324.38, ALogP 4.85, HBA 4, HBD 1, PSA 64.4, QED 0.6
Compound (SMILES): Cc1noc([C@@H]2CN(C)CC[C@H]2c2ccc(Cl)cc2)n1
InChIKey: PJRWRMQSTJEZGT-UONOGXRCSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Evaluated for its ability to inhibit high affinity uptake of [3H]NE using rat nerve endings obtained from brain regions enriched in norepinephrine transporter (NET)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 291.78, ALogP 3.23, HBA 4, HBD 0, PSA 42.16, QED 0.85
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](c2nc(-c3ccccc3)no2)C1
InChIKey: BFZBAJONTVXMLR-MSOLQXFVSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Evaluated for ability to inhibit high affinity uptake of [3H]-NE using rat nerve endings obtained from brain regions enriched in Norepinephrine transporter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.85, ALogP 4.59, HBA 4, HBD 0, PSA 42.16, QED 0.69
Compound (SMILES): NCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: OXMXHGSZCHXXHV-SANMLTNESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity on mouse melanocortin 4 receptor (mMC4R) stably expressed in HEL cells
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 490.65, ALogP 2.9, HBA 4, HBD 5, PSA 115.28, QED 0.27
Compound (SMILES): CC(C)(CCCCCCCCCCC(C)(C)CC(=O)O)CC(=O)O
InChIKey: HYSMCRNFENOHJH-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 342.52, ALogP 5.89, HBA 2, HBD 2, PSA 74.6, QED 0.36
Compound (SMILES): CCCN(c1nccc(-c2c(OC)cc(OC)cc2OC)n1)C(C1CC1)C1CC1
InChIKey: VVOKUTLMKHSKLC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Effective dose against human Corticotropin releasing factor receptor 1 stimulated ACTH release from primary rat anterior pituitary cell cultures
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 397.52, ALogP 4.57, HBA 6, HBD 0, PSA 56.71, QED 0.59
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: VCJOCQOXJUMEBE-HBMCJLEFSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of fibroblast matrilysin (MMP-7)
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 447.58, ALogP 2.59, HBA 5, HBD 4, PSA 116.76, QED 0.42
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1ccc(-c2ccccc2)cc1-3
InChIKey: ZLWINLVDXSESKM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at human progesterone receptor.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 353.47, ALogP 6.52, HBA 2, HBD 1, PSA 21.26, QED 0.54
Compound (SMILES): Cc1cc(F)cc2c1OCc1c-2ccc2c1C(C)CC(C)(C)N2
InChIKey: VEPGVDFXBPMYAA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at human progesterone receptor.
Measurement: Ki = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 311.4, ALogP 5.39, HBA 2, HBD 1, PSA 21.26, QED 0.7
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: LBZOGBFXCHOCBC-ZCNNSNEGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of fibroblast collagenase (MMP-1)
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 433.55, ALogP 2.2, HBA 5, HBD 4, PSA 116.76, QED 0.43
Compound (SMILES): CC1CC(C)(C)Nc2ccc3c(c21)COc1c-3cc(F)cc1[N+](=O)[O-]
InChIKey: FLVQAJVWSKGCPZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at human progesterone receptor.
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 342.37, ALogP 4.99, HBA 4, HBD 1, PSA 64.4, QED 0.59
Compound (SMILES): CN1CCN(c2nc3sc(-c4ccccc4)cc3n3cccc23)CC1
InChIKey: DRJDHULKURBTLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity for 5-hydroxytryptamine 1D receptor
Measurement: IC50 = 60255.96 nM (pChEMBL 4.21999979019165)
Descriptors: MW 348.48, ALogP 3.97, HBA 5, HBD 0, PSA 23.78, QED 0.55
Compound (SMILES): c1ccc(CN2CCN(c3nc4cc(-c5ccccc5)sc4n4cccc34)CC2)cc1
InChIKey: XVBNTXFFWWXLMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity for 5-hydroxytryptamine 1D receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.57, ALogP 5.54, HBA 5, HBD 0, PSA 23.78, QED 0.38
Compound (SMILES): CC(C)[C@H]1/C(S)=N/[C@H](CO)Cc2c[nH]c3cccc(c23)N1C
InChIKey: RVIJQMOQZFCSHL-LRDDRELGSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Displacement of [3H]- PDBu from Protein kinase C beta C1a domain
Measurement: Ki = 179.5 nM (pChEMBL 6.75)
Descriptors: MW 317.46, ALogP 2.87, HBA 3, HBD 3, PSA 51.62, QED 0.75
Compound (SMILES): O=C([C@@H]1CCCN1)N1CCC[C@H]1B(O)O
InChIKey: XSBZZZGVAIXJLD-YUMQZZPRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition Assay: The inhibitor solution is prepared by dissolving 3-5 mg of inhibitor in pH 2 solution (0.01 N HCl), such that the concentration of the solution is equal to 1 mg/10 mL. A 10 μL sample of this solution is then added to 990 μL of pH 8 buffer (0.1 M HEPES, 0.14 M NaCl), and the solution is allowed to stand at room temperature overnight.The enzyme solution is prepared by diluting 20 μL of DPIV (concentration 2.5 nM) into 40 mL of pH 8 buffer.The substrate solution is prepared by dissolving 2.0 mg of L-alanyl-L-proline-para-nitroanilide into 20 mL of pH 8 buffer.250 μL of enzyme solution is added to well #B1 to #H1, #A2 to #H2, and #A3 to #H3 of a 96 well plate, while well #A1 receives 250 μL of pH 8 buffer instead of enzyme solution. 904 of pH 8 buffer is then added to column 5 (from well #A5 to #H5).
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 212.06
Compound (SMILES): NCCCC[C@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: NCKFTUHNPCXRDM-IUCAKERBSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No. 1180-SE)Recombinant human DPP8 (Enzo Life Sciences, Cat. No. BML-SE527)Recombinant human DPP9 (R&D Systems, Cat. No. 5419-SE)Recombinant human DPPII (R&D Systems, Cat. No. 3438-SE)Recombinant human FAP (R&D Systems, Cat. No. 3715-SE)Recombinant human PREP (R&D Systems, Cat. No. 4308-SE)Assay Buffers25 mM Tris, pH 8.0 (DPPIV and DPP9)50 mM Tris, pH 7.5 (DPP8)25 mM MES, pH 6.0 (DPPII)50 mM Tris, 140 mM NaCl, pH 7.5 (FAP)25 mM Tris, 0.25 M NaCl, pH 7.5 (PREP)Substrates4000× substrate solution (100 mM Gly-Pro-AMC (VWR, Cat. No. 100042-646) in DMSO, DPPIV, DPP8 and DPP9)4000× substrate solution (100 mM Lys-Pro-AMC (Bachem, Cat. No. I-1745) in DMSO, DPPII)100× substrate solution (2.5 mM Z-Gly-Pro-AMC (VWR, Cat. No. I-1145.0050BA) in DMSO, FAP and PREP)General MaterialsCompound96-well black clear-bottom plates (Costar, Cat. No. 3603)InstrumentationPlate shakerMolecular Devices SpectraMax® M2e microplate readerProtocol1. To prepare the compound for the assay, dissolve it in either DMSO or, if cyclization is suspected, in pH 2.0 water (0.01 N HCl) to a final concentration of 100 mM. For pH 2.0 stocks, incubate at room temperature for a minimum of four hours and up to overnight. From this, prepare a 1 mM stock at pH 7.4 in 50 mM Tris. If the inhibitor is insoluble at this concentration, dilute the 100 mM stock 1:10 to 10 mM. Using this stock, prepare a 0.1 mM stock as described above.2. Prepare a dilution plate for the compound stocks to be tested. Add the 0.1 and/or 1 mM stocks prepared previously to row A of a 96-well plate. From this, perform 1:10 serial dilutions into the appropriate assay buffer down the columns as shown below:3. Prepare 20× substrate solution by diluting the DMSO stocks into the appropriate assay buffer.4. Dilute the enzymes into their appropriate assay buffers. The dilution factor is lot dependent and must be determined prior to performing the assay. The final enzyme concentrations should be 0.1, 0.8, 0.4, 0.2, 1.2, and 0.6 nM for DPPIV, 8, 9, II, FAP and PREP respectively. Add 180 μL to each well needed in columns 2-10.5. Add 20 μL of the compound of interest from the dilution plate prepared in step 2 to columns 2-10 of the assay plate where appropriate. Each sample should be tested in triplicate. Allow this to incubate for 10 minutes at room temperature, shaking the plate for the first two minutes.6. Add 10 μL of 20× substrate prepared in step 3 to each well and allow this to incubate for 15 minutes at room temperature, shaking the plate for the first two minutes.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 243.12
Compound (SMILES): CC(C)CC(CC(=O)NO)C(=O)C(CC(C)C)NC(=O)C(N)Cc1ccccc1
InChIKey: IDOUEUWKDVPZSO-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant full length stromelysin (FLS).
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 405.54, ALogP 2.21, HBA 5, HBD 4, PSA 121.52, QED 0.31
Compound (SMILES): c1ccc(C2CCN(c3nc4ccsc4n4cccc34)CC2)cc1
InChIKey: UIWIIDXHKUCNGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity for 5-hydroxytryptamine 1D receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.46, ALogP 4.93, HBA 4, HBD 0, PSA 20.54, QED 0.52
Compound (SMILES): Cn1cnc2c(N)ncnc21
InChIKey: WRXCXOUDSPTXNX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for the Adenosine A1 receptor in the presence of GTP (A1+GTP) by using [3H]-DPCPX as radioligand
Measurement: Ki = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 149.16, ALogP -0.05, HBA 5, HBD 1, PSA 69.62, QED 0.57
Compound (SMILES): Clc1ccc(CN2CCN(c3nc4ccsc4n4cccc34)CC2)c(Cl)c1
InChIKey: ZDPNKNSRWQOPMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity for 5-hydroxytryptamine 1D receptor
Measurement: IC50 = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 417.37, ALogP 5.18, HBA 5, HBD 0, PSA 23.78, QED 0.46
Compound (SMILES): CC[C@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: PHCFSFBQEROREL-BQBZGAKWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No. 1180-SE)Recombinant human DPP8 (Enzo Life Sciences, Cat. No. BML-SE527)Recombinant human DPP9 (R&D Systems, Cat. No. 5419-SE)Recombinant human DPPII (R&D Systems, Cat. No. 3438-SE)Recombinant human FAP (R&D Systems, Cat. No. 3715-SE)Recombinant human PREP (R&D Systems, Cat. No. 4308-SE)Assay Buffers25 mM Tris, pH 8.0 (DPPIV and DPP9)50 mM Tris, pH 7.5 (DPP8)25 mM MES, pH 6.0 (DPPII)50 mM Tris, 140 mM NaCl, pH 7.5 (FAP)25 mM Tris, 0.25 M NaCl, pH 7.5 (PREP)Substrates4000× substrate solution (100 mM Gly-Pro-AMC (VWR, Cat. No. 100042-646) in DMSO, DPPIV, DPP8 and DPP9)4000× substrate solution (100 mM Lys-Pro-AMC (Bachem, Cat. No. I-1745) in DMSO, DPPII)100× substrate solution (2.5 mM Z-Gly-Pro-AMC (VWR, Cat. No. I-1145.0050BA) in DMSO, FAP and PREP)General MaterialsCompound96-well black clear-bottom plates (Costar, Cat. No. 3603)InstrumentationPlate shakerMolecular Devices SpectraMax® M2e microplate readerProtocol1. To prepare the compound for the assay, dissolve it in either DMSO or, if cyclization is suspected, in pH 2.0 water (0.01 N HCl) to a final concentration of 100 mM. For pH 2.0 stocks, incubate at room temperature for a minimum of four hours and up to overnight. From this, prepare a 1 mM stock at pH 7.4 in 50 mM Tris. If the inhibitor is insoluble at this concentration, dilute the 100 mM stock 1:10 to 10 mM. Using this stock, prepare a 0.1 mM stock as described above.2. Prepare a dilution plate for the compound stocks to be tested. Add the 0.1 and/or 1 mM stocks prepared previously to row A of a 96-well plate. From this, perform 1:10 serial dilutions into the appropriate assay buffer down the columns as shown below:3. Prepare 20× substrate solution by diluting the DMSO stocks into the appropriate assay buffer.4. Dilute the enzymes into their appropriate assay buffers. The dilution factor is lot dependent and must be determined prior to performing the assay. The final enzyme concentrations should be 0.1, 0.8, 0.4, 0.2, 1.2, and 0.6 nM for DPPIV, 8, 9, II, FAP and PREP respectively. Add 180 μL to each well needed in columns 2-10.5. Add 20 μL of the compound of interest from the dilution plate prepared in step 2 to columns 2-10 of the assay plate where appropriate. Each sample should be tested in triplicate. Allow this to incubate for 10 minutes at room temperature, shaking the plate for the first two minutes.6. Add 10 μL of 20× substrate prepared in step 3 to each well and allow this to incubate for 15 minutes at room temperature, shaking the plate for the first two minutes.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 200.05
Compound (SMILES): C=CCN(C[C@H]1C[C@@H]1COc1ccc(C(=O)c2ccc(Br)cc2)cc1)C1CC1
InChIKey: ICPGWJRDLWZVKA-WOJBJXKFSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of oxidosqualene cyclase
Measurement: IC50 = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 440.38, ALogP 5.35, HBA 3, HBD 0, PSA 29.54, QED 0.37
Compound (SMILES): CC(C)c1noc([C@@H]2CN(C)CC[C@H]2c2ccc(Cl)cc2)n1
InChIKey: QCRFJHAVUVDQDC-LSDHHAIUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from serotonin transporter of rat brain
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 319.84, ALogP 4.05, HBA 4, HBD 0, PSA 42.16, QED 0.86
Compound (SMILES): Clc1ccc(CN2CCN(c3nc4ccsc4n4cccc34)CC2)cc1Cl
InChIKey: GRBRTCUKNIBBOG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity for 5-hydroxytryptamine 1D receptor
Measurement: IC50 = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 417.37, ALogP 5.18, HBA 5, HBD 0, PSA 23.78, QED 0.46
Compound (SMILES): Fc1ccc(CN2CCN(c3nc4ccsc4n4cccc34)CC2)cc1
InChIKey: ANJGZJUIHVVPCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 366.47, ALogP 4.01, HBA 5, HBD 0, PSA 23.78, QED 0.55
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCC(=Cc2ccc(C3=NCCO3)cc2)CC1
InChIKey: JQNWPWUJMRAASQ-UHFFFAOYSA-N
Target: Lanosterol synthase ERG7 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P38604
Assay: Inhibition of yeast OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 380.88, ALogP 4.44, HBA 3, HBD 0, PSA 41.9, QED 0.79
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1ccccc1-3
InChIKey: CNWLUDPVYBPOSX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity was determined against hPR-A (human progesterone receptor) using progesterone radioligand in competitive binding assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 277.37, ALogP 4.85, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCCc2ccc(S(N)(=O)=O)cc2)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)NO
InChIKey: ANFAAJVPGXQKBB-NXCFDTQHSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of fibroblast matrilysin (MMP-7)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 588.73, ALogP 2.07, HBA 7, HBD 5, PSA 176.92, QED 0.23
Compound (SMILES): CC(C)[C@@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: FKCMADOPPWWGNZ-JGVFFNPUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human DPP4 using Gly-Pro-AMC in fluorometric assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 214.07
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1c(F)cc(Cl)cc1-3
InChIKey: JAPBAKGEKZXGRM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of antagonist activity towards human Androgen receptor
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 329.8, ALogP 5.65, HBA 2, HBD 1, PSA 21.26, QED 0.67
Compound (SMILES): Nc1[nH]c(=O)[nH]c(=O)c1Br
InChIKey: FSLBEEVCUZFKRL-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibitory activity against Escherichia coli thymidine phosphorylase
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 206, ALogP -0.59, HBA 3, HBD 3, PSA 91.74, QED 0.53
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](c2nc(-c3ccc4c(c3)OCO4)no2)C1
InChIKey: BWHSSMYFPRCRSE-DLBZAZTESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from serotonin transporter of rat brain
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 397.86, ALogP 4.32, HBA 6, HBD 0, PSA 60.62, QED 0.66
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](c2nc(-c3ccc4c(c3)OCO4)no2)C1
InChIKey: BWHSSMYFPRCRSE-SJORKVTESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from serotonin transporter of rat brain
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 397.86, ALogP 4.32, HBA 6, HBD 0, PSA 60.62, QED 0.66
Compound (SMILES): COc1ccc2c(c1)OCc1c-2ccc2c1C(C)=CC(C)(C)N2
InChIKey: AFIHLGIDZOZFPH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration for human progesterone in T47D human breast cancer cell
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 307.39, ALogP 4.86, HBA 3, HBD 1, PSA 30.49, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc2c(c1)S(=O)(=O)c1ccccc1N2
InChIKey: HQKBGKQRPRGRRD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 288.33, ALogP 2.53, HBA 4, HBD 2, PSA 75.27, QED 0.72
Compound (SMILES): COc1ccc(-c2noc([C@@H]3CN(C)CC[C@H]3c3ccc(Cl)cc3)n2)cc1
InChIKey: OYBPIQJZJRPTEB-RBUKOAKNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from serotonin transporter of rat brain
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 383.88, ALogP 4.6, HBA 5, HBD 0, PSA 51.39, QED 0.66
Compound (SMILES): COc1ccc(-c2noc([C@H]3CN(C)CC[C@@H]3c3ccc(Cl)cc3)n2)cc1
InChIKey: OYBPIQJZJRPTEB-MOPGFXCFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from serotonin transporter of rat brain
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 383.88, ALogP 4.6, HBA 5, HBD 0, PSA 51.39, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc2c(c1)S(=O)(=O)c1cc(NC(C)=O)ccc1N2C
InChIKey: ROJVREKILBJXJJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 359.41, ALogP 2.52, HBA 5, HBD 2, PSA 95.58, QED 0.86
Compound (SMILES): C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-]
InChIKey: YOEWQQVKRJEPAE-UHFFFAOYSA-L
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 290.4, ALogP 0.27, HBA 4, HBD 0, PSA 52.6, QED 0.45
Compound (SMILES): CC(C)c1noc([C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)n1
InChIKey: QCRFJHAVUVDQDC-CABCVRRESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from serotonin transporter of rat brain
Measurement: Ki = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 319.84, ALogP 4.05, HBA 4, HBD 0, PSA 42.16, QED 0.86
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](c2nc(-c3ccccc3)no2)C1
InChIKey: BFZBAJONTVXMLR-ZWKOTPCHSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Evaluated for ability to inhibit high affinity uptake of [3H]-NE using rat nerve endings obtained from brain regions enriched in Norepinephrine transporter
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 353.85, ALogP 4.59, HBA 4, HBD 0, PSA 42.16, QED 0.69
Compound (SMILES): C[C@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: WDFZXMUIFGGBQF-WDSKDSINSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No. 1180-SE)Recombinant human DPP8 (Enzo Life Sciences, Cat. No. BML-SE527)Recombinant human DPP9 (R&D Systems, Cat. No. 5419-SE)Recombinant human DPPII (R&D Systems, Cat. No. 3438-SE)Recombinant human FAP (R&D Systems, Cat. No. 3715-SE)Recombinant human PREP (R&D Systems, Cat. No. 4308-SE)Assay Buffers25 mM Tris, pH 8.0 (DPPIV and DPP9)50 mM Tris, pH 7.5 (DPP8)25 mM MES, pH 6.0 (DPPII)50 mM Tris, 140 mM NaCl, pH 7.5 (FAP)25 mM Tris, 0.25 M NaCl, pH 7.5 (PREP)Substrates4000× substrate solution (100 mM Gly-Pro-AMC (VWR, Cat. No. 100042-646) in DMSO, DPPIV, DPP8 and DPP9)4000× substrate solution (100 mM Lys-Pro-AMC (Bachem, Cat. No. I-1745) in DMSO, DPPII)100× substrate solution (2.5 mM Z-Gly-Pro-AMC (VWR, Cat. No. I-1145.0050BA) in DMSO, FAP and PREP)General MaterialsCompound96-well black clear-bottom plates (Costar, Cat. No. 3603)InstrumentationPlate shakerMolecular Devices SpectraMax® M2e microplate readerProtocol1. To prepare the compound for the assay, dissolve it in either DMSO or, if cyclization is suspected, in pH 2.0 water (0.01 N HCl) to a final concentration of 100 mM. For pH 2.0 stocks, incubate at room temperature for a minimum of four hours and up to overnight. From this, prepare a 1 mM stock at pH 7.4 in 50 mM Tris. If the inhibitor is insoluble at this concentration, dilute the 100 mM stock 1:10 to 10 mM. Using this stock, prepare a 0.1 mM stock as described above.2. Prepare a dilution plate for the compound stocks to be tested. Add the 0.1 and/or 1 mM stocks prepared previously to row A of a 96-well plate. From this, perform 1:10 serial dilutions into the appropriate assay buffer down the columns as shown below:3. Prepare 20× substrate solution by diluting the DMSO stocks into the appropriate assay buffer.4. Dilute the enzymes into their appropriate assay buffers. The dilution factor is lot dependent and must be determined prior to performing the assay. The final enzyme concentrations should be 0.1, 0.8, 0.4, 0.2, 1.2, and 0.6 nM for DPPIV, 8, 9, II, FAP and PREP respectively. Add 180 μL to each well needed in columns 2-10.5. Add 20 μL of the compound of interest from the dilution plate prepared in step 2 to columns 2-10 of the assay plate where appropriate. Each sample should be tested in triplicate. Allow this to incubate for 10 minutes at room temperature, shaking the plate for the first two minutes.6. Add 10 μL of 20× substrate prepared in step 3 to each well and allow this to incubate for 15 minutes at room temperature, shaking the plate for the first two minutes.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 186.02
Compound (SMILES): CC(C)n1cnc2c(N)ncnc21
InChIKey: BCMZIPWCRGOWEV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 177.21, ALogP 0.99, HBA 5, HBD 1, PSA 69.62, QED 0.7
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: BJOZETKUSDMMAN-OTWHNJEPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of fibroblast gelatinase A (MMP-2)
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 419.52, ALogP 1.81, HBA 5, HBD 4, PSA 116.76, QED 0.44
Compound (SMILES): c1cc2c(N3CCN(CC4CC4)CC3)nc3ccsc3n2c1
InChIKey: CYUNIDFFVZCUDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity for 5-hydroxytryptamine 1D receptor
Measurement: IC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 312.44, ALogP 3.08, HBA 5, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): CCCN1CCN(c2nc3ccsc3n3cccc23)CC1
InChIKey: RGJKRQSHUUKABL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity for 5-hydroxytryptamine 1D receptor
Measurement: IC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 300.43, ALogP 3.08, HBA 5, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CO)CCn1cc2c2ccccc21
InChIKey: BGVKOUSMQGMSDY-INIZCTEOSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 441.49, ALogP 2.94, HBA 6, HBD 2, PSA 85.49, QED 0.45
Compound (SMILES): C(=C/c1ccccc1)\CN1CCN(c2nc3ccsc3n3cccc23)CC1
InChIKey: DXTRNUSQQPMWSC-XBXARRHUSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 374.51, ALogP 4.38, HBA 5, HBD 0, PSA 23.78, QED 0.53
Compound (SMILES): FC(F)(F)c1ccccc1CCN1CCN(c2nc3ccsc3n3cccc23)CC1
InChIKey: FQHKGSXYDVSJCE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 430.5, ALogP 4.93, HBA 5, HBD 0, PSA 23.78, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1
InChIKey: UIXFPIHXQQZAGX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 293.32, ALogP 3.81, HBA 3, HBD 2, PSA 58.56, QED 0.77
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(c3nc4ccsc4n4cccc34)CC2)c1
InChIKey: UOPMUBWAOQBXJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 402.45, ALogP 4.89, HBA 5, HBD 0, PSA 23.78, QED 0.48