lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCc1ccc2cc(O)ccc2c1)NC1=C(C(=O)O)CC(c2ccc(C(F)(F)F)nc2)CC1
InChIKey: RRXLYHOECPJXGO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CHO-KI cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 484.47, ALogP 5.31, HBA 4, HBD 3, PSA 99.52, QED 0.44
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccc(Cl)cc3)c(=O)c1n2C
InChIKey: ILHYLKIQDKOBBN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 343.84, ALogP 3.96, HBA 5, HBD 0, PSA 39.82, QED 0.55
Compound (SMILES): Cc1ccc(Cn2ncc3c4sc(C)cc4n(C)c3c2=O)cc1
InChIKey: UQLJAVZNLAIOKI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 323.42, ALogP 3.61, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccc(C(F)(F)F)cc3)c(=O)c1n2C
InChIKey: KAVDTTOWPCQQQQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 377.39, ALogP 4.33, HBA 5, HBD 0, PSA 39.82, QED 0.52
Compound (SMILES): COc1ccc(Cn2ncc3c4sc(C)cc4n(C)c3c2=O)cc1
InChIKey: KVSRPNXLXRZLOW-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 339.42, ALogP 3.32, HBA 6, HBD 0, PSA 49.05, QED 0.58
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccc(F)cc3F)c(=O)c1n2C
InChIKey: WPYJTJIDVZJTNR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 345.37, ALogP 3.58, HBA 5, HBD 0, PSA 39.82, QED 0.56
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3c(F)cccc3F)c(=O)c1n2C
InChIKey: ZBXCVGUUAANFDY-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 345.37, ALogP 3.58, HBA 5, HBD 0, PSA 39.82, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)CN(Cc2ccc(OC(C)(C)C(=O)O)cc2)Cc2ccco2)c(C)c1
InChIKey: OLAPRRPHWILKIM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPARalpha
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 450.54, ALogP 4.78, HBA 5, HBD 2, PSA 92.01, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)CN(Cc2ccccc2)Cc2ccc(OC(C)(C)C(=O)O)cc2)c(C)c1
InChIKey: CGRGAPDFXXSASA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPARalpha
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 460.57, ALogP 5.19, HBA 4, HBD 2, PSA 78.87, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)CN(Cc2ccc(OC(C)(C)C(=O)O)cc2)Cc2cccs2)c(C)c1
InChIKey: ZIDZJLMNJDVTDJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPARalpha
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 466.6, ALogP 5.25, HBA 5, HBD 2, PSA 78.87, QED 0.43
Compound (SMILES): O=C(CCc1nnnn1C1CC1)c1ccccc1
InChIKey: AJEOBDIJJRDKKW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 242.28, ALogP 1.82, HBA 5, HBD 0, PSA 60.67, QED 0.75
Compound (SMILES): O=C(CCc1cnnn1C1CCCC1)c1ccccc1
InChIKey: ZQLMKRUAFNTENI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 987 nM (pChEMBL 6.010000228881836)
Descriptors: MW 269.35, ALogP 3.21, HBA 4, HBD 0, PSA 47.78, QED 0.78
Compound (SMILES): O=C(CCc1cnnn1C1CCCCC1)c1ccccc1
InChIKey: WLQXLMATBGNCGA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 283.38, ALogP 3.6, HBA 4, HBD 0, PSA 47.78, QED 0.79
Compound (SMILES): O=C(CCc1cnnn1C1CCOCC1)c1ccccc1
InChIKey: DPLBXZCMHYXADN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 285.35, ALogP 2.45, HBA 5, HBD 0, PSA 57.01, QED 0.79
Compound (SMILES): O=C(CCc1nnnn1-c1ccccc1)Cc1ccccc1
InChIKey: FPYZSRILLJGVMX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 292.34, ALogP 2.41, HBA 5, HBD 0, PSA 60.67, QED 0.7
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(OCCN3CCN(C(N)=O)CC3)c(-c3ccnn3C)c2)c1
InChIKey: UQDCPKVBJSRYAA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 478.55, ALogP 2.42, HBA 7, HBD 2, PSA 114.95, QED 0.51
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(OCCN3CCN(S(C)(=O)=O)CC3)c(-c3ccnn3C)c2)c1
InChIKey: BNCLJFZXGJBOMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 513.62, ALogP 2.3, HBA 8, HBD 1, PSA 106, QED 0.47
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(OCCNCCO)c(-c3ccnn3C)c2)c1
InChIKey: ICQZUCHSSMHLJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 410.47, ALogP 2.31, HBA 7, HBD 3, PSA 97.64, QED 0.44
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(OCCN)c(-c3ccnn3C)c2)c1
InChIKey: IKKJKPILQDHCDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 366.42, ALogP 2.69, HBA 6, HBD 2, PSA 91.4, QED 0.67
Compound (SMILES): CNC(=O)N1CCC(CN2C[C@@H](c3ccccc3)N(C3CCN(C4(C)CCN(C(=O)c5c(C)cc(C#N)nc5C)CC4)CC3)C2=O)CC1
InChIKey: JIJRESHTPMIRAN-YTTGMZPUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 654.86, ALogP 4.56, HBA 6, HBD 1, PSA 116.12, QED 0.49
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N3C(=O)N(C4CCOCC4)C[C@H]3c3ccccc3)CC2)CC1
InChIKey: CAXOWROVDBCIRL-NDEPHWFRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 560.74, ALogP 4.21, HBA 6, HBD 0, PSA 82.11, QED 0.55
Compound (SMILES): COC(=O)N1CCC(CN2C[C@@H](c3ccccc3)N(C3CCN(C4(C)CCN(C(=O)c5c(C)ncnc5C)CC4)CC3)C2=O)CC1
InChIKey: HMSKCYWJITUINI-PMERELPUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 631.82, ALogP 4.51, HBA 7, HBD 0, PSA 102.42, QED 0.46
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N3C(=O)N(CC4CCN(S(C)(=O)=O)CC4)C[C@H]3c3ccccc3)CC2)CC1
InChIKey: BFXOQLCQTRNAKB-PMERELPUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 651.88, ALogP 3.7, HBA 7, HBD 0, PSA 110.26, QED 0.45
Compound (SMILES): CNC(=O)N1CCC(CN2C[C@@H](c3ccccc3)N(C3CCN(C4(C)CCN(C(=O)c5c(C)ncnc5C)CC4)CC3)C2=O)CC1
InChIKey: PEYUSKSYYONOAP-PMERELPUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 630.84, ALogP 4.08, HBA 6, HBD 1, PSA 105.22, QED 0.52
Compound (SMILES): CO[C@H]1CC[C@H](CN2C[C@@H](c3ccccc3)N(C3CCN(C4(C)CCN(C(=O)c5c(C)ncnc5C)CC4)CC3)C2=O)CC1
InChIKey: NJZLCVZALWTNEZ-NAYUSWPISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 602.82, ALogP 5.24, HBA 6, HBD 0, PSA 82.11, QED 0.43
Compound (SMILES): CCO[C@H]1CC[C@H](CN2C[C@@H](c3ccccc3)N(C3CCN(C4(C)CCN(C(=O)c5c(C)ncnc5C)CC4)CC3)C2=O)CC1
InChIKey: XDWQGHWYCJPLGB-MHDHXZMLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 616.85, ALogP 5.63, HBA 6, HBD 0, PSA 82.11, QED 0.38
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N3C(=O)N(C[C@H]4CC[C@H](O)CC4)C[C@H]3c3ccccc3)CC2)CC1
InChIKey: QIFLDOWZTQMVPY-NSGJQZOKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 588.8, ALogP 4.58, HBA 6, HBD 1, PSA 93.11, QED 0.53
Compound (SMILES): Cc1cc(C#N)nc(C)c1C(=O)N1CCC(C)(N2CCC(N3C(=O)N(CC4CCOCC4)C[C@H]3c3ccccc3)CC2)CC1
InChIKey: VCDAYNSEVSLHGF-HKBQPEDESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 598.79, ALogP 4.93, HBA 6, HBD 0, PSA 93.01, QED 0.47
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N3C(=O)N(CCC4CCOCC4)C[C@H]3c3ccccc3)CC2)CC1
InChIKey: FGJLSESRUCPLFO-PMERELPUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 588.8, ALogP 4.85, HBA 6, HBD 0, PSA 82.11, QED 0.46
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N3C(=O)N(CC4CCOCC4)CC3c3ccccc3)CC2)CC1
InChIKey: LEIJVPCQIOHXMZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 574.77, ALogP 4.46, HBA 6, HBD 0, PSA 82.11, QED 0.51
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N3C(=O)N(CC4CCOCC4)C[C@H]3c3ccccc3)CC2)CC1
InChIKey: LEIJVPCQIOHXMZ-LJAQVGFWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 574.77, ALogP 4.46, HBA 6, HBD 0, PSA 82.11, QED 0.51
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N3C(=O)N(CC4CCOCC4)C[C@@H]3c3ccccc3)CC2)CC1
InChIKey: LEIJVPCQIOHXMZ-GDLZYMKVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 574.77, ALogP 4.46, HBA 6, HBD 0, PSA 82.11, QED 0.51
Compound (SMILES): Cc1cc(C#N)nc(C)c1C(=O)N1CCC(C)(N2CCC(N3C(=O)N(C4CCOCC4)C[C@H]3c3ccccc3)CC2)CC1
InChIKey: CAWUSVSAJWVLIE-PMERELPUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 584.76, ALogP 4.69, HBA 6, HBD 0, PSA 93.01, QED 0.51
Compound (SMILES): Cc1cc(C#N)nc(C)c1C(=O)N1CCC(C)(N2CCC(N3C(=O)N(C[C@H]4CC[C@H](O)CC4)C[C@H]3c3ccccc3)CC2)CC1
InChIKey: IAGCLSUYXYTYDJ-GFLPGQDNSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 612.82, ALogP 5.06, HBA 6, HBD 1, PSA 104.01, QED 0.49
Compound (SMILES): Cc1nc(-c2cccs2)sc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: ASTAPGJBBBKTEX-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 419.62, ALogP 6.42, HBA 5, HBD 0, PSA 29.02, QED 0.37
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3cnc(-c4ccccc4)s3)ccc2c1
InChIKey: CRBTZFVQVOXBBO-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 399.56, ALogP 6.05, HBA 4, HBD 0, PSA 29.02, QED 0.41
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccc(-n4ccc(=O)cc4)cc3)ccc2c1
InChIKey: AFPODXVEPNVDCE-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 409.53, ALogP 5.08, HBA 4, HBD 0, PSA 38.13, QED 0.46
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccc(N4CCCCC4)cc3)ccc2c1
InChIKey: ZKIWXUBGHCOMER-OAQYLSRUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 399.58, ALogP 5.92, HBA 3, HBD 0, PSA 19.37, QED 0.53
Compound (SMILES): CC1CCN(c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)CC1
InChIKey: YAOWUNOWVQEGOW-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 337.51, ALogP 4.5, HBA 3, HBD 0, PSA 19.37, QED 0.82
Compound (SMILES): CNCCCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIKey: MFTRIVHFDLRKDH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET-mediated norepinephrine uptake in MDCK-Net6 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 335.4, ALogP 2.64, HBA 3, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): CNC(C)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIKey: AVTQGGVDIQOXSO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET-mediated norepinephrine uptake in MDCK-Net6 cells
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 349.43, ALogP 3.03, HBA 3, HBD 1, PSA 52.65, QED 0.9
Compound (SMILES): CNC[C@@H](C)CN1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIKey: AMRZCARGTNPWTE-CYBMUJFWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET-mediated norepinephrine uptake in MDCK-Net6 cells
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 349.43, ALogP 2.88, HBA 3, HBD 1, PSA 52.65, QED 0.9
Compound (SMILES): CNC[C@H](C)CN1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIKey: AMRZCARGTNPWTE-ZDUSSCGKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET-mediated norepinephrine uptake in MDCK-Net6 cells
Measurement: IC50 = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 349.43, ALogP 2.88, HBA 3, HBD 1, PSA 52.65, QED 0.9
Compound (SMILES): CNCCC(C)N1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIKey: OIHGHECQZMOUEI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET-mediated norepinephrine uptake in MDCK-Net6 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 349.43, ALogP 3.03, HBA 3, HBD 1, PSA 52.65, QED 0.9
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(Cl)cc(C(F)(F)F)c2)cc1-c1nc2c(cnn2Cc2ccccc2)[nH]1
InChIKey: PEQOJKVNARNXKZ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human cRAF using [33P-ATP] as a substrate by scintillation counting
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 524.93, ALogP 7.1, HBA 4, HBD 3, PSA 87.63, QED 0.23
Compound (SMILES): CC(C)N(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: STMSGZQNLAWSTI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 553.58, ALogP 7.45, HBA 4, HBD 0, PSA 55.2, QED 0.21
Compound (SMILES): CCCCN(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: HREMNIGLVBCLQV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 567.61, ALogP 7.85, HBA 4, HBD 0, PSA 55.2, QED 0.18
Compound (SMILES): O=S(=O)(Cc1ccccc1)Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: DXBJGDVBQPEMOB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 525.53, ALogP 6.79, HBA 4, HBD 1, PSA 63.99, QED 0.25
Compound (SMILES): CN(C)CCCNS(=O)(=O)c1ccc(Nc2nccc(-c3ccsc3)n2)cc1
InChIKey: LPTGWJNQHKOQKB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of FLAG-tagged IKK-beta after 30 mins
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 417.56, ALogP 3.18, HBA 7, HBD 2, PSA 87.22, QED 0.52
Compound (SMILES): CN(C)CCCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccsc2CC3)cc1
InChIKey: QXKCVFCSUZQYJJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of FLAG-tagged IKK-beta after 30 mins
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 443.6, ALogP 3.28, HBA 7, HBD 2, PSA 87.22, QED 0.52
Compound (SMILES): O=S(=O)(NCCO)c1ccc(Nc2nccc(-c3ccsc3)n2)cc1
InChIKey: MOVHRTSSQBZCDC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of FLAG-tagged IKK-beta after 30 mins
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 376.46, ALogP 2.22, HBA 7, HBD 3, PSA 104.21, QED 0.58
Compound (SMILES): O=S(=O)(NCCO)c1ccc(Nc2ncc3c(n2)-c2ccsc2CC3)cc1
InChIKey: OLRRJHAWXDSFED-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of FLAG-tagged IKK-beta after 30 mins
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 402.5, ALogP 2.32, HBA 7, HBD 3, PSA 104.21, QED 0.58
Compound (SMILES): CC(C)Oc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: HSRUEFWMMBYMIL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 324.47, ALogP 3.66, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): c1ccc(C(Cc2ccccc2OC2CC2)N2CCNCC2)cc1
InChIKey: NSVJPFSJIISEIG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 322.45, ALogP 3.42, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): c1ccc(C(Cc2ccccc2OCC2CC2)N2CCNCC2)cc1
InChIKey: AQGRUVIDIWOMIH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 336.48, ALogP 3.66, HBA 3, HBD 1, PSA 24.5, QED 0.83
Compound (SMILES): c1ccc(C(Cc2cccc3c2OCC3)N2CCNCC2)cc1
InChIKey: JLTIELDULXFJCW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 308.43, ALogP 2.81, HBA 3, HBD 1, PSA 24.5, QED 0.94
Compound (SMILES): FC(F)Oc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: VCVDPONUNCPTCQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 332.39, ALogP 3.48, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): CC(=O)NC[C@@H]1CCCc2cc(S(=O)(=O)c3ccccc3)cc(F)c21
InChIKey: VDBMDXVKPMDOPB-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 361.44, ALogP 3.21, HBA 3, HBD 1, PSA 63.24, QED 0.91
Compound (SMILES): Cn1nccc1C1CCC(NC(=O)CCc2ccc3cc(O)ccc3c2)=C(C(=O)O)C1
InChIKey: GJTMXIQJSWMHLR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CHO-KI cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 419.48, ALogP 3.63, HBA 5, HBD 3, PSA 104.45, QED 0.57
Compound (SMILES): Cn1cc(C2CCC(NC(=O)CCc3ccc4cc(O)ccc4c3)=C(C(=O)O)C2)cn1
InChIKey: KINPGVXSEYCUPV-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CHO-KI cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 419.48, ALogP 3.63, HBA 5, HBD 3, PSA 104.45, QED 0.57
Compound (SMILES): O=C(CCc1ccc(-c2ccc(O)cc2)cc1)NC1=C(C(=O)O)CC(c2cccnc2F)CC1
InChIKey: CHKUMLQAKBGMAW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CHO-KI cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 460.51, ALogP 4.95, HBA 4, HBD 3, PSA 99.52, QED 0.43
Compound (SMILES): O=C(CCc1ccc(-c2ccc(O)cc2)cc1)Nc1ccccc1C(=O)O
InChIKey: VBPMQBZODXGVDD-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109A receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 361.4, ALogP 4.33, HBA 3, HBD 3, PSA 86.63, QED 0.61
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3cccc(F)c3F)c(=O)c1n2C
InChIKey: HCQNYJDVPCTEMQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 345.37, ALogP 3.58, HBA 5, HBD 0, PSA 39.82, QED 0.56
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3c(F)cccc3Cl)c(=O)c1n2C
InChIKey: SHVSKAPAJUEYRS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 361.83, ALogP 4.1, HBA 5, HBD 0, PSA 39.82, QED 0.54
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccc(F)c(F)c3F)c(=O)c1n2C
InChIKey: NOZQDFSANILJNV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 363.36, ALogP 3.72, HBA 5, HBD 0, PSA 39.82, QED 0.51
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3c(F)c(F)cc(F)c3F)c(=O)c1n2C
InChIKey: PYWNMCQNRVDUCK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 381.35, ALogP 3.86, HBA 5, HBD 0, PSA 39.82, QED 0.39
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3cccc(C)c3F)c(=O)c1n2C
InChIKey: UWMMRQQGHBJVJX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 341.41, ALogP 3.75, HBA 5, HBD 0, PSA 39.82, QED 0.56
Compound (SMILES): COc1ccc(CN(CC(=O)Nc2ccc(C)cc2C)Cc2ccc(OC(C)(C)C(=O)O)cc2)cc1
InChIKey: FKRNCCUIXAQJMV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPARalpha
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 490.6, ALogP 5.19, HBA 5, HBD 2, PSA 88.1, QED 0.38
Compound (SMILES): CCCN(CC(=O)Nc1ccc(C)cc1C)Cc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: BOKABWIDLFTABK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPARalpha
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 412.53, ALogP 4.4, HBA 4, HBD 2, PSA 78.87, QED 0.6
Compound (SMILES): CCCCN(CC(=O)Nc1ccc(C)cc1C)Cc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: OOYXWGZCUHJLKA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPARalpha
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 426.56, ALogP 4.79, HBA 4, HBD 2, PSA 78.87, QED 0.54
Compound (SMILES): CCCCCCCN(CC(=O)Nc1ccc(C)cc1C)Cc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: OVFOBBSNKZOIAS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPARalpha
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 468.64, ALogP 5.96, HBA 4, HBD 2, PSA 78.87, QED 0.33
Compound (SMILES): O=C(CCc1ccccc1)CCc1nnnn1-c1ccccc1
InChIKey: HLLGNDVUCCRCKE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 987 nM (pChEMBL 6.010000228881836)
Descriptors: MW 306.37, ALogP 2.8, HBA 5, HBD 0, PSA 60.67, QED 0.67
Compound (SMILES): O=C(CCc1cnnn1-c1ccccc1)c1cccc(F)c1
InChIKey: YGWRRBDEDJRXTH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 295.32, ALogP 3.22, HBA 4, HBD 0, PSA 47.78, QED 0.68
Compound (SMILES): O=C(CCc1nnnn1-c1ccccc1)c1ccc(F)cc1
InChIKey: SQDMTZSHSSMTQR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 296.31, ALogP 2.62, HBA 5, HBD 0, PSA 60.67, QED 0.68
Compound (SMILES): O=C(CCc1cnnn1-c1ccccc1)c1cccc(Cl)c1
InChIKey: AGULYBLZVBCKNH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 311.77, ALogP 3.74, HBA 4, HBD 0, PSA 47.78, QED 0.67
Compound (SMILES): O=C(CCc1cnnn1-c1ccccc1)c1ccc(Cl)cc1
InChIKey: OYFOBZKWSAXHNZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 311.77, ALogP 3.74, HBA 4, HBD 0, PSA 47.78, QED 0.67
Compound (SMILES): COc1cccc(C(=O)CCc2cnnn2-c2ccccc2)c1
InChIKey: VKEUKZZJQSNGRK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 307.35, ALogP 3.09, HBA 5, HBD 0, PSA 57.01, QED 0.66
Compound (SMILES): Cc1cc(C#N)nc(C)c1C(=O)N1CCC(C)(N2CCC(N3C(=O)N(C)C[C@H]3c3ccccc3)CC2)CC1
InChIKey: UAQHXCHBMPJOKD-SANMLTNESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 514.67, ALogP 4.14, HBA 5, HBD 0, PSA 83.78, QED 0.61
Compound (SMILES): Cc1cc(C#N)nc(C)c1C(=O)N1CCC(C)(N2CCC(N3C(=O)N(CC4CCOCC4)C[C@@H]3c3ccccn3)CC2)CC1
InChIKey: MTYIHUHFILXRRS-SSEXGKCCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 599.78, ALogP 4.33, HBA 7, HBD 0, PSA 105.9, QED 0.49
Compound (SMILES): CCO[C@H]1CC[C@H](CN2C[C@H](c3ccccn3)N(C3CCN(C4(C)CCN(C(=O)c5c(C)cc(C#N)nc5C)CC4)CC3)C2=O)CC1
InChIKey: SWLYMHKXSNTLKZ-INJYMACJSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 641.86, ALogP 5.5, HBA 7, HBD 0, PSA 105.9, QED 0.37
Compound (SMILES): CCCCC1CN(CC2CCOCC2)C(=O)N1C1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)CC1
InChIKey: WWQMRSATUNQSKQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 554.78, ALogP 4.28, HBA 6, HBD 0, PSA 82.11, QED 0.48
Compound (SMILES): CCCCC1CN(C2CCOCC2)C(=O)N1C1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)CC1
InChIKey: HWJLBUCAKPCIRM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 540.75, ALogP 4.03, HBA 6, HBD 0, PSA 82.11, QED 0.52
Compound (SMILES): CCCCC1CN(C2CCOCC2)C(=O)N1C1CCN(C2(C)CCN(C(=O)c3c(C)cc(C#N)nc3C)CC2)CC1
InChIKey: QHLYRYUVLUPASE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 564.78, ALogP 4.5, HBA 6, HBD 0, PSA 93.01, QED 0.48
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)nc1)Nc1cccc2[nH]ncc12
InChIKey: YXJBIGBSPDMPJT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 335.29, ALogP 3.3, HBA 3, HBD 3, PSA 82.7, QED 0.69
Compound (SMILES): Cc1cc(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)nc(-c2ccccc2)n1
InChIKey: PDKGFOSJNKVHSS-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 408.55, ALogP 5.69, HBA 4, HBD 0, PSA 41.91, QED 0.43
Compound (SMILES): COc1ncc(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)cn1
InChIKey: SRXOZHFYOQRTMB-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 348.45, ALogP 3.73, HBA 5, HBD 0, PSA 51.14, QED 0.7
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3cncnc3)ccc2c1
InChIKey: IBAYEFUGCWIWRD-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 318.42, ALogP 3.72, HBA 4, HBD 0, PSA 41.91, QED 0.74
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3cccs3)ccc2c1
InChIKey: WCQVQORJCDHBCN-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 322.48, ALogP 4.99, HBA 3, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): CNCC(F)(F)CN1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIKey: QWFUAOOOLIDWBY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 371.38, ALogP 2.88, HBA 3, HBD 1, PSA 52.65, QED 0.88
Compound (SMILES): CNCCCCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIKey: YFXILLLEWBTOSN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 349.43, ALogP 3.03, HBA 3, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): CNCC(O)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIKey: PHSDSMUCNUCJGQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET-mediated norepinephrine uptake in MDCK-Net6 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 365.43, ALogP 2, HBA 4, HBD 2, PSA 72.88, QED 0.82
Compound (SMILES): CNCC(=O)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIKey: BXRBQSOCONPANY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET-mediated norepinephrine uptake in MDCK-Net6 cells
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 363.41, ALogP 2.21, HBA 4, HBD 1, PSA 69.72, QED 0.85
Compound (SMILES): CNCC(O)CCN1c2ccccc2N(c2ccccc2)S1(=O)=O
InChIKey: OIFBYCGNUDQJBL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET-mediated norepinephrine uptake in MDCK-Net6 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 347.44, ALogP 1.86, HBA 4, HBD 2, PSA 72.88, QED 0.84
Compound (SMILES): Oc1cc(O)cc(Oc2c(O)cc(O)cc2Oc2c(O)cc(O)cc2O)c1
InChIKey: OXFVHFABBAINFL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Noncompetitive inhibition of human recombinant BACE1 after 60 mins by Dixon plot analysis
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 374.3, ALogP 3.21, HBA 9, HBD 7, PSA 160.07, QED 0.36
Compound (SMILES): O=C(Nc1ccc(-c2nc3c(cnn3Cc3ccccc3)[nH]2)cc1)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIKey: SVAFJSOEFDZBGK-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human cRAF using [33P-ATP] as a substrate by scintillation counting
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 510.91, ALogP 6.79, HBA 4, HBD 3, PSA 87.63, QED 0.24
Compound (SMILES): CC(C)S(=O)(=O)Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: MZSMYRLAADFCTA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 477.48, ALogP 6, HBA 4, HBD 1, PSA 63.99, QED 0.36
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIKey: CUAQXNPFHHZWMK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 595.5, ALogP 7.55, HBA 5, HBD 1, PSA 73.22, QED 0.21
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2ccc(-c3ccc4c(cnn4-c4ccc(F)cc4)c3)c(C(F)(F)F)c2)c1
InChIKey: ZAMZOCCQUCFOFO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 541.53, ALogP 6.66, HBA 5, HBD 1, PSA 73.22, QED 0.24
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIKey: QUSYRLKUNDKEBI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 579.5, ALogP 7.67, HBA 4, HBD 1, PSA 63.99, QED 0.22
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1)c1ccsc1
InChIKey: YDGNXSOLWOOFRO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 517.53, ALogP 6.71, HBA 5, HBD 1, PSA 63.99, QED 0.26
Compound (SMILES): Cc1ccccc1-c1ccc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)cc1
InChIKey: SDDPQRKDOGENES-HYBUGGRVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 347.5, ALogP 5.7, HBA 1, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): Cc1ccccc1-c1ccc(C(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)cc1
InChIKey: SDDPQRKDOGENES-RDPSFJRHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 347.5, ALogP 5.7, HBA 1, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): Cc1ccccc1-c1ccc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)c(Cl)c1
InChIKey: SCNLVBYDEIZTGQ-HOYKHHGWSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 381.95, ALogP 6.36, HBA 1, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): COc1c(F)cccc1CC(c1ccccc1)N1CCNCC1
InChIKey: RANMCMHHAKTCAZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 314.4, ALogP 3.02, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): COc1cccc(F)c1CC(c1ccccc1)N1CCNCC1
InChIKey: FWSGTPZWDAUURJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 314.4, ALogP 3.02, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): Fc1cccc(OC(F)F)c1CC(c1ccccc1)N1CCNCC1
InChIKey: FNRNKAMBXVROAU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 350.38, ALogP 3.62, HBA 3, HBD 1, PSA 24.5, QED 0.86
Compound (SMILES): COc1ccccc1CC(c1ccccc1F)N1CCNCC1
InChIKey: CLUGYQSXBJPTPD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 314.4, ALogP 3.02, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): COc1ccccc1CC(c1cccc(F)c1)N1CCNCC1
InChIKey: WHMNJJQFCNBWSW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 314.4, ALogP 3.02, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): COc1ccccc1CC(c1ccc(F)cc1)N1CCNCC1
InChIKey: FGLZNYXYSDQEEU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 314.4, ALogP 3.02, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): CCCC1CCC(NC(=O)CCc2nc(-c3ccc(O)cn3)no2)=C(C(=O)O)C1
InChIKey: QERFVSMMOJIQCG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CHO-KI cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 400.44, ALogP 2.82, HBA 7, HBD 3, PSA 138.44, QED 0.61
Compound (SMILES): O=C(CCc1nc(-c2ccc(O)cn2)no1)NC1=C(C(=O)O)CC(c2cccc(F)c2)CC1
InChIKey: BPWZRSNPRSKPQW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CHO-KI cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 452.44, ALogP 3.33, HBA 7, HBD 3, PSA 138.44, QED 0.5
Compound (SMILES): O=C(CCc1nc(-c2ccc(O)cn2)no1)NC1=C(C(=O)O)CC(c2ccc(F)nc2)CC1
InChIKey: SCKBCMJBTSDLKX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CHO-KI cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 453.43, ALogP 2.73, HBA 8, HBD 3, PSA 151.33, QED 0.46
Compound (SMILES): Cc1ccc(Cn2ncc3c4sc(C)cc4n(C)c3c2=O)c(F)c1
InChIKey: QIZMMFFCHBCEAA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 341.41, ALogP 3.75, HBA 5, HBD 0, PSA 39.82, QED 0.56
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccc(C(F)(F)F)cc3F)c(=O)c1n2C
InChIKey: GRPGTKQXMLJTDC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 395.38, ALogP 4.46, HBA 5, HBD 0, PSA 39.82, QED 0.47
Compound (SMILES): COc1ccc(Cn2ncc3c4sc(C)cc4n(C)c3c2=O)cc1F
InChIKey: AMSOYQJUEOSAIM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 357.41, ALogP 3.45, HBA 6, HBD 0, PSA 49.05, QED 0.56
Compound (SMILES): COc1cccc(Cn2ncc3c4sc([S+](C)[O-])cc4n(C)c3c2=O)c1
InChIKey: MORBXZMIXGYQDB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 115.7 nM (pChEMBL 6.940000057220459)
Descriptors: MW 387.49, ALogP 2.74, HBA 7, HBD 0, PSA 72.11, QED 0.5
Compound (SMILES): Cn1c2cc([S+](C)[O-])sc2c2cnn(Cc3cccc(N)c3)c(=O)c21
InChIKey: ZWKJWVSEDISQIS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 expressed in Escherichia coli BL21 at 4 uM incubated for 50 mins measured over 40 mins
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 372.48, ALogP 2.32, HBA 7, HBD 1, PSA 88.9, QED 0.44