lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)cnn12
InChIKey: STIRDGXSGQTCAJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity of compound was tested in vitro for its ability to compete with [3H]spiperone radioligand at cloned human Dopamine receptor D2L stably expressed in CHO cells
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 351.84, ALogP 3.18, HBA 5, HBD 0, PSA 47.57, QED 0.73
Compound (SMILES): Cn1c(=O)cc(C(F)(F)F)c2cc3c(cc21)NC(C)(C)CC3
InChIKey: MEKBEAAFIHBSPR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells.
Measurement: IC50 = 1239 nM (pChEMBL 5.909999847412109)
Descriptors: MW 310.32, ALogP 3.69, HBA 3, HBD 1, PSA 34.03, QED 0.8
Compound (SMILES): Cc1c2c(cc3c(C(F)(F)F)cc(=O)n(C)c13)C(C)CC(C)(C)N2
InChIKey: DAAOORPBZJXDTF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells.
Measurement: IC50 = 2931 nM (pChEMBL 5.53000020980835)
Descriptors: MW 338.37, ALogP 4.56, HBA 3, HBD 1, PSA 34.03, QED 0.76
Compound (SMILES): CC1=CC(C)(C)Nc2c1cc1c(C(F)(F)F)cc(=O)n(C)c1c2C
InChIKey: HDWOUMOXUDDGSY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells.
Measurement: IC50 = 4395 nM (pChEMBL 5.360000133514404)
Descriptors: MW 336.36, ALogP 4.47, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): O=Cc1ccccc1C=O
InChIKey: ZWLUXSQADUDCSB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 134.13, ALogP 1.31, HBA 2, HBD 0, PSA 34.14, QED 0.57
Compound (SMILES): ClCCCCl
InChIKey: YHRUOJUYPBUZOS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 112.99, ALogP 1.85, HBA 0, HBD 0, PSA 0, QED 0.48
Compound (SMILES): O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cccc(C(=O)O)c1
InChIKey: JJUNZYVUGWVURX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 353.29, ALogP 1.77, HBA 6, HBD 3, PSA 138.64, QED 0.42
Compound (SMILES): Fc1ccc(C(OCC=C2CC3CCC(C2)N3Cc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: KYJSNZTVIGEASQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat caudate-putamen tissue by [3H]WIN-35428 displacement.
Measurement: Ki = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 445.55, ALogP 6.82, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(CCCC)c3ccccc3)c2)C[C@H]1C
InChIKey: PYRIRIZREDWKPG-SZZWIKJPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to mu opioid receptor of rat brain membranes
Measurement: Ki = 8.88 nM (pChEMBL 8.050000190734863)
Descriptors: MW 511.71, ALogP 6.51, HBA 4, HBD 1, PSA 47.02, QED 0.32
Compound (SMILES): COc1ccccc1C1=C(N2CCc3ccccc32)C(=O)NC1=O
InChIKey: BRAUILVAENFWMQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 320.35, ALogP 2.13, HBA 4, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(Cl)c(C(=O)O)c1
InChIKey: IGCCKDSIYZVXOF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human Glycogen synthase kinase-3 alpha
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 387.74, ALogP 2.43, HBA 6, HBD 3, PSA 138.64, QED 0.41
Compound (SMILES): O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1ccc(Cl)c(C(=O)O)c1
InChIKey: QWDGTUJNIPWNGT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human Glycogen synthase kinase-3 alpha
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 387.74, ALogP 2.43, HBA 6, HBD 3, PSA 138.64, QED 0.41
Compound (SMILES): CC1(C)C=Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
InChIKey: MMLSXRYBGYGQEP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 294.28, ALogP 4.18, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): COCOC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
InChIKey: HXKRMSOKTIQJRY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to inhibit autophosphorylation of cytoplasmic domain of human epidermal growth factor receptor-2
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 451.28, ALogP 4.13, HBA 6, HBD 2, PSA 96.27, QED 0.34
Compound (SMILES): C[C@H]1c2cc3c(C(F)(F)F)cc(O)nc3cc2NC(C)(C)[C@H]1C
InChIKey: PDXCFTVMFXAKMC-BDAKNGLRSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 324.35, ALogP 4.9, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): CC1=C(C)C(C)(C)Nc2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: IJUMJWCKSDCFGS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells.
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 322.33, ALogP 4.96, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): CN1C(=O)C(Nc2ccccc2)=C(c2ccccc2)C1=O
InChIKey: VHMAXOKYWIMGCU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Effective concentration for Steroid receptor coactivator-1 (SRC1) recruitment to human LXRbeta (Liver X receptor)
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 278.31, ALogP 2.51, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): COc1ccc(C2=C(Nc3cccc(Cl)c3)C(=O)NC2=O)cc1
InChIKey: ANHNZYQVWLXJET-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 328.76, ALogP 2.83, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1ccccc1
InChIKey: YCZJWFJXVYDVJB-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 298.73, ALogP 2.82, HBA 3, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): Cc1nn2c(N3CCN(Cc4ccccc4)CC3)cccc2c1CN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: OHHKPQVUUXXVGV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (long) stably expressed in CHO cells by [3H]-Spiperone displacement.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 515.11, ALogP 4.94, HBA 6, HBD 0, PSA 30.26, QED 0.36
Compound (SMILES): O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1cccc(O)c1
InChIKey: RSOMSYHDLLNJGQ-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 314.73, ALogP 2.53, HBA 4, HBD 3, PSA 78.43, QED 0.76
Compound (SMILES): CN1C2CCC1CC(CCOC(c1ccccc1)c1ccc(Cl)cc1)C2
InChIKey: GCAHRQVSTZKWEH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat caudate-putamen tissue by [3H]WIN-35428 displacement.
Measurement: Ki = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 369.94, ALogP 5.71, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): Clc1ccc(N2CCN(Cc3cnn4c(N5CCN(Cc6ccccc6)CC5)cccc34)CC2)cc1
InChIKey: GYWHDZIJHYATFG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (long) stably expressed in CHO cells by [3H]-Spiperone displacement.
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 501.08, ALogP 4.63, HBA 6, HBD 0, PSA 30.26, QED 0.38
Compound (SMILES): C#Cc1cccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)c(C)nn12
InChIKey: RZAVUFOOSFLHIY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (long) stably expressed in CHO cells by [3H]-Spiperone displacement.
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 364.88, ALogP 3.6, HBA 4, HBD 0, PSA 23.78, QED 0.66
Compound (SMILES): CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: FKNXQNWAXFXVNW-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 290.36, ALogP 2.04, HBA 4, HBD 4, PSA 85.35, QED 0.68
Compound (SMILES): CS(=O)(=O)CCNc1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cs1
InChIKey: LJOCIHRQARKISZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 584.1, ALogP 6.32, HBA 9, HBD 2, PSA 106.1, QED 0.2
Compound (SMILES): CS(=O)(=O)CCNc1nc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c3c2)cs1
InChIKey: PYTBGGBGRRJDNT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 555.69, ALogP 5.35, HBA 10, HBD 2, PSA 114.69, QED 0.25
Compound (SMILES): CN1CCC[C@H]1COc1cncc(C#Cc2ccccc2)c1
InChIKey: FVKMUNYZQFUOQQ-SFHVURJKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]epibatidine binding to rat Nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 292.38, ALogP 2.95, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(CC)c3ccc(F)cc3)c2)C[C@H]1C
InChIKey: QPUIXDWUCDQBIH-DUELTEGESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to mu opioid receptor of rat brain membranes
Measurement: Ki = 7.08 nM (pChEMBL 8.149999618530273)
Descriptors: MW 501.65, ALogP 5.87, HBA 4, HBD 1, PSA 47.02, QED 0.39
Compound (SMILES): Clc1ccc(N2CCN(Cc3cnn4c(-c5ccccc5)cccc34)CC2)cc1
InChIKey: XDYCBVKXSXIDCW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (long) stably expressed in CHO cells by [3H]-Spiperone displacement.
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 402.93, ALogP 4.98, HBA 4, HBD 0, PSA 23.78, QED 0.48
Compound (SMILES): N=C(NN)c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1
InChIKey: MDGUUQCANUIXCB-DEOSSOPVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory effect of compound was measured in bovine trypsin
Measurement: Ki = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 493.63, ALogP 2.92, HBA 5, HBD 4, PSA 128.38, QED 0.17
Compound (SMILES): CS(=O)(=O)CCNc1nc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)c(Cl)c4)c3c2)cs1
InChIKey: LYKORKBUGRQTBH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 566.11, ALogP 6.19, HBA 9, HBD 2, PSA 106.1, QED 0.21
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(CCC)c3ccc(F)cc3)c2)C[C@H]1C
InChIKey: BJPIPSKGIBDMDN-ULPIOCOXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to mu opioid receptor of rat brain membranes
Measurement: Ki = 7.06 nM (pChEMBL 8.149999618530273)
Descriptors: MW 515.67, ALogP 6.26, HBA 4, HBD 1, PSA 47.02, QED 0.34
Compound (SMILES): CCCc1ccccc1-c1nc2c(=O)n(CCC)c(=O)n(CCC)c2[nH]1
InChIKey: IYKFAALPORVMQX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Evaluated for binding affinity against Adenosine A1 receptor
Measurement: Ki = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 354.45, ALogP 3.33, HBA 5, HBD 1, PSA 72.68, QED 0.71
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)N(C)C(=O)OC(C)(C)C)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HZKDCDNLUYMXTA-BQYLNSIHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro ability to inhibit [125I]Bolton-Hunter-CCK-8 binding to Cholecystokinin type B receptor in guinea pig cortex
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 855.01, ALogP 4.25, HBA 8, HBD 7, PSA 245.36, QED 0.06
Compound (SMILES): COC(=O)C1=C(C)N(CCN(C)C)c2ccccc2SC1c1cccc([N+](=O)[O-])c1
InChIKey: JTOAMNKQXXGKQO-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of [3H]diltiazem binding to calcium channels of guinea pig myocardium
Measurement: Ki = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 427.53, ALogP 4.26, HBA 7, HBD 0, PSA 75.92, QED 0.39
Compound (SMILES): Cc1ccccc1NC(=O)N(C)CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QNCFQRIXQDHLMN-ZYADHFCISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro ability to inhibit [125I]Bolton-Hunter-CCK-8 binding to Cholecystokinin type B receptor in guinea pig cortex
Measurement: IC50 = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 840.98, ALogP 3.9, HBA 8, HBD 8, PSA 254.15, QED 0.06
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KONMZUWCOVKBMG-ZYADHFCISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Concentration required to inhibit 50% of specific binding to Cholecystokinin type B receptor in guinea pig cortex using [125I]Bolton-Hunter CCK-8
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 840.98, ALogP 3.9, HBA 8, HBD 8, PSA 254.15, QED 0.06
Compound (SMILES): CCC1(C)CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
InChIKey: AUDNGGNJSXQFMO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells.
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 310.32, ALogP 4.49, HBA 3, HBD 2, PSA 45.15, QED 0.82
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
InChIKey: LDCYZAJDBXYCGN-VIFPVBQESA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 220.23, ALogP 0.83, HBA 3, HBD 4, PSA 99.34, QED 0.62
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)C
InChIKey: XTYCUPSISNRJRG-BQYLNSIHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro ability to inhibit [125I]Bolton-Hunter-CCK-8 binding to Cholecystokinin type B receptor in guinea pig cortex
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 855.01, ALogP 4.16, HBA 8, HBD 8, PSA 240.16, QED 0.06
Compound (SMILES): CCC1(CC)CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
InChIKey: HFBYUYLUJPFCHQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells.
Measurement: IC50 = 2708 nM (pChEMBL 5.570000171661377)
Descriptors: MW 324.35, ALogP 4.88, HBA 3, HBD 2, PSA 45.15, QED 0.83
Compound (SMILES): COc1cccc(C2=C(Nc3cccc(Cl)c3)C(=O)NC2=O)c1
InChIKey: IKLOROWNYFUEKV-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 328.76, ALogP 2.83, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): CC12CCCN1c1cc3nc(O)cc(C(F)(F)F)c3cc1CC2
InChIKey: KULRLQMNNXXRGL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.33, ALogP 4.26, HBA 3, HBD 1, PSA 36.36, QED 0.79
Compound (SMILES): COc1ccccc1C1=C(Nc2cccc(Cl)c2)C(=O)NC1=O
InChIKey: DQYDZCRLDYVZKY-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 328.76, ALogP 2.83, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): CC1CC(C)(C)Nc2cc3c(cc21)c(C(F)(F)F)cc(=O)n3C
InChIKey: SBYAKKSXEUEBBN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells.
Measurement: IC50 = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 324.35, ALogP 4.26, HBA 3, HBD 1, PSA 34.03, QED 0.79
Compound (SMILES): C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCc2nnn[nH]2)C(=O)O)C(=O)O)cc1
InChIKey: DPSPMVODFYBBCW-ZEQRLZLVSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Compound was evaluated for the inhibition of Thymidylate synthase in experiment 2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 629.63, ALogP 0.55, HBA 10, HBD 6, PSA 236.25, QED 0.1
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c(F)c1
InChIKey: PIGKKMGHDBPLME-ZEQRLZLVSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Compound was evaluated for the inhibition of Thymidylate synthase in experiment 2
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 637.62, ALogP 2.13, HBA 9, HBD 6, PSA 219.35, QED 0.13
Compound (SMILES): Cc1c2c(cc3c(C(F)(F)F)cc(O)nc13)C(C)CC(C)(C)N2
InChIKey: VMUAEYMUOWCJPI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells.
Measurement: IC50 = 3726 nM (pChEMBL 5.429999828338623)
Descriptors: MW 324.35, ALogP 4.97, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)Nc1ccccc1C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: PJPRIFHEPRLDKT-ZYADHFCISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro ability to inhibit [125I]Bolton-Hunter-CCK-8 binding to Cholecystokinin type B receptor in guinea pig cortex
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 840.98, ALogP 3.82, HBA 8, HBD 9, PSA 248.95, QED 0.06
Compound (SMILES): COc1ccccc1C1=C(Nc2ccc(SC)cc2)C(=O)NC1=O
InChIKey: IDSINMBICXAPEL-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 340.4, ALogP 2.9, HBA 5, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): CSc1ccc(NC2=C(c3ccccc3Cl)C(=O)NC2=O)cc1
InChIKey: XMKRZXOTGFXMPH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MKNK1 by Kinomescan method relative to control
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 344.82, ALogP 3.54, HBA 4, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): CCn1c(=O)cc(C(F)(F)F)c2cc3c(cc21)NC(C)(C)C=C3C
InChIKey: SUOLVBXOGKTSDU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells.
Measurement: IC50 = 1763 nM (pChEMBL 5.75)
Descriptors: MW 336.36, ALogP 4.65, HBA 3, HBD 1, PSA 34.03, QED 0.82
Compound (SMILES): C[C@@H]1c2cc3c(C(F)(F)F)cc(O)nc3cc2NC(C)(C)[C@H]1C
InChIKey: PDXCFTVMFXAKMC-IUCAKERBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells.
Measurement: IC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 324.35, ALogP 4.9, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N/N=C/c2cccc[n+]2[O-])cc1OC
InChIKey: DKBAGGIUMQKJEB-XNTDXEJSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.36, ALogP 0.65, HBA 6, HBD 1, PSA 103.93, QED 0.36
Compound (SMILES): CCCC1(C)CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
InChIKey: OZOCEQJJPURLNT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells.
Measurement: IC50 = 1144 nM (pChEMBL 5.940000057220459)
Descriptors: MW 324.35, ALogP 4.88, HBA 3, HBD 2, PSA 45.15, QED 0.83
Compound (SMILES): CC1=CC(C)(C)N(C)c2cc3c(cc21)c(C(F)(F)F)cc(=O)n3C
InChIKey: FYCXKGHEYHXTOX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells.
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 336.36, ALogP 4.19, HBA 3, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): Cc1nn2c(-c3ccccc3)cccc2c1CN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: JQBYEGVGELAAOI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (long) stably expressed in CHO cells by [3H]-Spiperone displacement.
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.96, ALogP 5.29, HBA 4, HBD 0, PSA 23.78, QED 0.45
Compound (SMILES): Cc1nn2c(-c3ccc(F)cc3)cccc2c1CN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: NSRMSZBPAQTJBS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (long) stably expressed in CHO cells by [3H]-Spiperone displacement.
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 434.95, ALogP 5.42, HBA 4, HBD 0, PSA 23.78, QED 0.43
Compound (SMILES): C=C(C)CCl
InChIKey: OHXAOPZTJOUYKM-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 90.55, ALogP 1.8, HBA 0, HBD 0, PSA 0, QED 0.34
Compound (SMILES): CC1c2cc3c(C(F)(F)F)cc(O)nc3cc2NC(C)(C)C1(C)C
InChIKey: RJAYIUMTPVLORX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells.
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 338.37, ALogP 5.29, HBA 3, HBD 2, PSA 45.15, QED 0.69
Compound (SMILES): CC(C)C1CC(C)(C)Nc2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: VDLLXEPXPVSVBG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells.
Measurement: IC50 = 3162 nM (pChEMBL 5.5)
Descriptors: MW 338.37, ALogP 5.29, HBA 3, HBD 2, PSA 45.15, QED 0.74
Compound (SMILES): CC1=CC(C)(C)Nc2cc3c(cc21)c(C(F)(F)F)cc(=O)n3C
InChIKey: XCZSJKKONDGKDF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells.
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 322.33, ALogP 4.16, HBA 3, HBD 1, PSA 34.03, QED 0.79
Compound (SMILES): CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
InChIKey: FJLGEFLZQAZZCD-JUFISIKESA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Activation of human SIRT6 in human HepG2 cells assessed as decrease in H3K56 acetylation
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 411.47, ALogP 4.63, HBA 4, HBD 3, PSA 82.69, QED 0.5
Compound (SMILES): CS(=O)(=O)CCNc1nc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cs1
InChIKey: XQUZETKLGCMJIF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 477.97, ALogP 4.75, HBA 8, HBD 2, PSA 96.87, QED 0.4
Compound (SMILES): CC1(C)Cc2cc3c(C(F)(F)F)cc(O)nc3cc2NC1(C)C
InChIKey: CKHBTRYMEBPKMF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells.
Measurement: IC50 = 876 nM (pChEMBL 6.059999942779541)
Descriptors: MW 324.35, ALogP 4.73, HBA 3, HBD 2, PSA 45.15, QED 0.74
Compound (SMILES): O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1ccc(Cl)c(C(=O)O)c1
InChIKey: ONVZFCHLOZUXRP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 377.18, ALogP 3.17, HBA 4, HBD 3, PSA 95.5, QED 0.71
Compound (SMILES): CS(=O)(=O)CCNc1nc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)cc4)c3c2)cs1
InChIKey: LFJRDQBYPYZMLW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 531.66, ALogP 5.53, HBA 9, HBD 2, PSA 106.1, QED 0.24
Compound (SMILES): Fc1ccc(-c2cccc3c(CN4CCN(c5ccc(Cl)cc5)CC4)cnn23)cc1
InChIKey: LAZCWDPLJFPPDI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (long) stably expressed in CHO cells by [3H]-Spiperone displacement.
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 420.92, ALogP 5.12, HBA 4, HBD 0, PSA 23.78, QED 0.46
Compound (SMILES): NC(=O)C1CCS[C@@H]2C[C@]3(CCCN3C(=O)[C@@H]3CCCN3)C(=O)N12
InChIKey: WAMSRMUXQPANBA-UTEDSILMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibitor constant of compound for low affinity component of [3H]spiroperidol/N-propylnorapomorphine binding to Dopamine receptor D2 in absence of Gpp(NH)p
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 352.46, ALogP -0.35, HBA 5, HBD 2, PSA 95.74, QED 0.71
Compound (SMILES): CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PELWGACKPBLEMU-YRCZKMHPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro ability to inhibit [125I]Bolton-Hunter-CCK-8 binding to Cholecystokinin type B receptor in guinea pig cortex
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 740.86, ALogP 2.26, HBA 7, HBD 9, PSA 236.64, QED 0.06
Compound (SMILES): O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1ccc(O)c(Cl)c1
InChIKey: YYGKSMKAYKZSBC-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 36587.9 nM (pChEMBL 4.440000057220459)
Descriptors: MW 349.17, ALogP 3.18, HBA 4, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): CCC1CC(C)(C)Nc2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: KXRGUCHKDGYOHL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells.
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 324.35, ALogP 5.05, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): CCC1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2NC1(C)C
InChIKey: AETQCZVPWXCWNA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells.
Measurement: IC50 = 2334 nM (pChEMBL 5.630000114440918)
Descriptors: MW 324.35, ALogP 4.73, HBA 3, HBD 2, PSA 45.15, QED 0.8
Compound (SMILES): COc1ccccc1C1=C(Nc2ccc(O)cc2)C(=O)NC1=O
InChIKey: YWMNFLBWYIYERG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 310.31, ALogP 1.88, HBA 5, HBD 3, PSA 87.66, QED 0.59
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NQWFBQBJSJTMCW-BQYLNSIHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro ability to inhibit [125I]Bolton-Hunter-CCK-8 binding to Cholecystokinin type B receptor in guinea pig cortex
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 855.01, ALogP 4.25, HBA 8, HBD 7, PSA 245.36, QED 0.06
Compound (SMILES): O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1ccc(O)c(Cl)c1
InChIKey: SWAZORFPVNPJJA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration was determined against human glycogen synthase kinase-3 alpha
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 359.73, ALogP 2.43, HBA 6, HBD 3, PSA 121.57, QED 0.33
Compound (SMILES): C/C(C#Cc1ccc(C)cc1)=C/CO/N=C1\CN2CCC1C2
InChIKey: XUFIACFPXOFBTM-ZDWRFWLISA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonistic efficacy in human m2 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 294.4, ALogP 3, HBA 3, HBD 0, PSA 24.83, QED 0.49
Compound (SMILES): CC1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2NC1(C)C
InChIKey: CAEHKTJNVMDKLN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells.
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 310.32, ALogP 4.34, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1ccc(O)cc1
InChIKey: WYXRJHQCPFMVDM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 314.73, ALogP 2.53, HBA 4, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2cccc(O)c2)c2cccc(C(=O)N(CC)CC)c2)C[C@H]1C
InChIKey: ZAQXRMIJMOHAKE-SWYRRKHMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to mu opioid receptor of rat brain membranes
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 435.61, ALogP 4.54, HBA 4, HBD 1, PSA 47.02, QED 0.62
Compound (SMILES): O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1cc(Cl)c(O)c(Cl)c1
InChIKey: WHASIRNOCBFBSL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration was determined against human glycogen synthase kinase-3 alpha
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 383.62, ALogP 3.83, HBA 4, HBD 3, PSA 78.43, QED 0.56
Compound (SMILES): O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cc(Cl)c(O)c(Cl)c1
InChIKey: QOJSERWVVHZZPL-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 32609 nM (pChEMBL 4.489999771118164)
Descriptors: MW 394.17, ALogP 3.09, HBA 6, HBD 3, PSA 121.57, QED 0.32
Compound (SMILES): C#Cc1cccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)cnn12
InChIKey: NVYMBZSBOQRSFH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (long) stably expressed in CHO cells by [3H]-Spiperone displacement.
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 350.85, ALogP 3.29, HBA 4, HBD 0, PSA 23.78, QED 0.68
Compound (SMILES): CC1=CC(C)(C)Nc2c1cc1c(C(F)(F)F)cc(O)nc1c2C
InChIKey: WKPDFIDLZGAWOW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells.
Measurement: IC50 = 3346 nM (pChEMBL 5.46999979019165)
Descriptors: MW 322.33, ALogP 4.88, HBA 3, HBD 2, PSA 45.15, QED 0.73
Compound (SMILES): O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1cc(Cl)c(O)c(Cl)c1
InChIKey: IYVZGXAXYHRGQR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration was determined against human glycogen synthase kinase-3 alpha
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 394.17, ALogP 3.09, HBA 6, HBD 3, PSA 121.57, QED 0.32
Compound (SMILES): COc1ccccc1C1=C(Nc2cc(Cl)c(O)c(Cl)c2)C(=O)NC1=O
InChIKey: PYBQDPOCAWUSJF-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 379.2, ALogP 3.19, HBA 5, HBD 3, PSA 87.66, QED 0.56
Compound (SMILES): COc1cccc(C#C/C(C)=C/CO/N=C2/CN3CCC2C3)c1
InChIKey: RQLWUVFUIBMGAI-LFMLCPNBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonistic efficacy in human m2 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 310.4, ALogP 2.7, HBA 4, HBD 0, PSA 34.06, QED 0.49
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC(=O)O)c(I)c1
InChIKey: BBJNWOVHBXFYFH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Concentration required to inhibit 50% of binding of [125I]T3 to human Thyroid hormone receptor beta 1 in CHO-K1 cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 604.18, ALogP 5.68, HBA 4, HBD 1, PSA 76.74, QED 0.26
Compound (SMILES): CC1=CC(C)(C)Nc2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: REOPBPDUXSVBMY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 308.3, ALogP 4.57, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1cc(Cl)c(O)c(Cl)c1
InChIKey: LLELAEGDEATZFN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 383.62, ALogP 3.83, HBA 4, HBD 3, PSA 78.43, QED 0.56
Compound (SMILES): COc1ccccc1C1=C(Nc2ccc(O)c(Cl)c2)C(=O)NC1=O
InChIKey: IDPHPRPMCOPJNX-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 344.75, ALogP 2.53, HBA 5, HBD 3, PSA 87.66, QED 0.59
Compound (SMILES): O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1ccc(O)c(Cl)c1
InChIKey: TVXWKAUMIVTQTA-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 349.17, ALogP 3.18, HBA 4, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): COc1cccc(C#C/C(C)=C/CO/N=C2\CN3CCC2C3)c1
InChIKey: RQLWUVFUIBMGAI-CIGHJNMPSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonistic efficacy in human m2 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 310.4, ALogP 2.7, HBA 4, HBD 0, PSA 34.06, QED 0.49
Compound (SMILES): COc1cccc(C#C/C(C)=C\CO/N=C2\CN3CCC2C3)c1
InChIKey: RQLWUVFUIBMGAI-KZHUEHDYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonistic efficacy in human m2 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 310.4, ALogP 2.7, HBA 4, HBD 0, PSA 34.06, QED 0.49
Compound (SMILES): O=C1NC(=O)C(c2ccc([N+](=O)[O-])cc2)=C1Nc1cc(Cl)c(O)c(Cl)c1
InChIKey: YTOGUEKUZBZZGH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration was determined against human glycogen synthase kinase-3 alpha
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 394.17, ALogP 3.09, HBA 6, HBD 3, PSA 121.57, QED 0.32
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCc2nnn[nH]2)C(=O)O)C(=O)O)c(F)c1
InChIKey: WVIKBEPPBZWZDN-ZEQRLZLVSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Compound was evaluated for the inhibition of Thymidylate synthase in experiment 2
Measurement: IC50 = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 661.65, ALogP 1.41, HBA 11, HBD 6, PSA 236.51, QED 0.1
Compound (SMILES): CS(=O)(=O)CCNc1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(C(F)(F)F)c5)cc4)c3c2)cs1
InChIKey: VTMJQSPPJIJGNW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 599.66, ALogP 6.55, HBA 9, HBD 2, PSA 106.1, QED 0.19
Compound (SMILES): C/C(C#Cc1ccc(F)cc1)=C\CO/N=C1/CN2CCC1C2
InChIKey: SIZVWQSFKCMAHJ-SOBFFKKOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonistic efficacy in human m2 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 298.36, ALogP 2.83, HBA 3, HBD 0, PSA 24.83, QED 0.49
Compound (SMILES): C/C(C#Cc1ccc(F)cc1)=C/CO/N=C1/CN2CCC1C2
InChIKey: SIZVWQSFKCMAHJ-XNSDCXBGSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonistic efficacy in human m2 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 298.36, ALogP 2.83, HBA 3, HBD 0, PSA 24.83, QED 0.49
Compound (SMILES): CC1CC(C)(C)Nc2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: SWMIPBWORQVDRL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells.
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 310.32, ALogP 4.66, HBA 3, HBD 2, PSA 45.15, QED 0.74
Compound (SMILES): CC1=CC(C)(C)Nc2cc3nc(O)cc(C)c3cc21
InChIKey: UOYTXPZOHZGXMV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells.
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 254.33, ALogP 3.86, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): OCc1ccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)cnn2c1
InChIKey: SAPCLYRXCUDCRV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (long) stably expressed in CHO cells by [3H]-Spiperone displacement.
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.86, ALogP 2.8, HBA 5, HBD 1, PSA 44.01, QED 0.78
Compound (SMILES): Cc1oc2ccccc2c1C(=O)c1cc(I)c(OCC(=O)O)c(I)c1
InChIKey: LCTMPMFLXABADB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Concentration required to inhibit 50% of binding of [125I]T3 to human Thyroid hormone receptor beta 1 in CHO-K1 cells
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 562.1, ALogP 4.64, HBA 4, HBD 1, PSA 76.74, QED 0.36
Compound (SMILES): COc1ccc(C#C/C(C)=C/CO/N=C2\CN3CCC2C3)cc1OC
InChIKey: IXFZALYIIGAARV-FREDXINFSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonistic efficacy in human m2 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 340.42, ALogP 2.71, HBA 5, HBD 0, PSA 43.29, QED 0.47
Compound (SMILES): CN1CCc2cccc3[nH]cc(c23)C1
InChIKey: UNYZCCDZGZDKJH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for Dopamine receptor D2
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 186.26, ALogP 2.16, HBA 1, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): CO/C(O)=C1\C(C)=Nc2ccccc2SC1c1cccc([N+](=O)[O-])c1
InChIKey: VZLQGKDGWRSDGQ-FBMGVBCBSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Reduction in amplitude of calcium-dependent slow-response action potential by blocking voltage sensitive calcium channel
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 356.4, ALogP 4.95, HBA 6, HBD 1, PSA 84.96, QED 0.48
Compound (SMILES): Cc1cccn2ncc(CN3CCN(c4ccc(Cl)cc4)CC3)c12
InChIKey: FVQOIDZBAPLYGQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (long) stably expressed in CHO cells by [3H]-Spiperone displacement.
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 340.86, ALogP 3.62, HBA 4, HBD 0, PSA 23.78, QED 0.73
Compound (SMILES): OCc1cccn2ncc(CN3CCN(c4ccc(Cl)cc4)CC3)c12
InChIKey: AYTNWERJAAXIPL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (long) stably expressed in CHO cells by [3H]-Spiperone displacement.
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 356.86, ALogP 2.8, HBA 5, HBD 1, PSA 44.01, QED 0.78
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)N(C)C(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DBHIXXTUDXPKHG-ZYADHFCISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro ability to inhibit [125I]Bolton-Hunter-CCK-8 binding to Cholecystokinin type B receptor in guinea pig cortex
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 840.98, ALogP 3.9, HBA 8, HBD 8, PSA 254.15, QED 0.06
Compound (SMILES): CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1C)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HEURYSWBWQAXDP-CUPIEXAXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro ability to inhibit [125I]Bolton-Hunter-CCK-8 binding to Cholecystokinin type B receptor in guinea pig cortex
Measurement: IC50 = 69200 nM (pChEMBL 4.159999847412109)
Descriptors: MW 754.89, ALogP 2.6, HBA 7, HBD 8, PSA 227.85, QED 0.06
Compound (SMILES): C[Si](C)(C)c1cccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)cnn12
InChIKey: VLCYCTQMMKCUDI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (long) stably expressed in CHO cells by [3H]-Spiperone displacement.
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 399.01
Compound (SMILES): O=C1NC(=O)C(c2ccccc2)=C1Nc1ccccc1
InChIKey: ACQZMAJVOPRMQJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 264.28, ALogP 2.17, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): O=C(CCCCCN1CCN(c2noc3ccccc23)CC1)c1ccccc1O
InChIKey: BWXABDUNWUIBLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to the rat 5-hydroxytryptamine 1A receptor
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 393.49, ALogP 4.1, HBA 6, HBD 1, PSA 69.81, QED 0.46
Compound (SMILES): O=C(O)c1ccc(-c2cc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: IOTPUQIURNWCBL-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity determined by reduction in binding of 125 I-glucagon to the human glucagon receptor expressed on CHO cells in absence of Mg+2
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 358.37, ALogP 5.25, HBA 2, HBD 2, PSA 65.98, QED 0.52
Compound (SMILES): COC(=O)/C(OC(C)=O)=C(\NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C
InChIKey: CMQGPOIKXLWVHT-BMGMVSBWSA-N
Target: S-formylglutathione hydrolase (SINGLE PROTEIN), Sus scrofa
UniProt: Q9GJT2
Assay: Tested for inhibition of substrate hydrolysis in the presence of porcine kidney esterase at a concentration of 45 nM
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 762.24, ALogP 1.79, HBA 11, HBD 4, PSA 223.45, QED 0.13