lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1nc(Cl)c2ccccc2c1O
InChIKey: PVDFWPDMZYPBMH-INIZCTEOSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Pseudomonas sp. (strain AK-1)
UniProt: P80193
Assay: Inhibition of Pseudomonas sp. AK1 BBOX using GBBF as substrate after 10 mins in presence of 2OG and Fe2+ using TBS-protected fluorescein probe by fluoride release assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 409.83, ALogP 3.5, HBA 4, HBD 4, PSA 115.31, QED 0.38
Compound (SMILES): CCN1C(=O)C(c2ccc(F)cc2)=C(c2ccc3c(c2)NC(=O)CO3)C1C
InChIKey: PORRNAABVGMIRR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-Testosterone from human AR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.39, ALogP 3.32, HBA 3, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): CC1C(c2ccc3c(c2)NC(=O)CO3)=C(c2ccc(F)cc2)C(=O)N1C1CC1
InChIKey: OHUSXUGFNIRYCY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-Testosterone from human AR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.4, ALogP 3.46, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): CC1C(c2ccc3c(c2)NC(=O)CO3)=C(c2ccc(F)cc2)C(=O)N1CCO
InChIKey: DUZYYZCQMINTFP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-Testosterone from human AR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.39, ALogP 2.29, HBA 4, HBD 2, PSA 78.87, QED 0.85
Compound (SMILES): CC1NC(=O)C(c2ccc(F)cc2)=C1c1ccc2c(c1)NC(=O)CO2
InChIKey: KSSVQFNXQVUTNB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-Testosterone from human AR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.34, ALogP 2.59, HBA 3, HBD 2, PSA 67.43, QED 0.88
Compound (SMILES): CC1NC(=O)C(c2ccc(F)cc2)=C1c1cc(F)c2c(c1)NC(=O)CO2
InChIKey: QKZAWMWPTSDSCF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-Testosterone from human AR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.33, ALogP 2.72, HBA 3, HBD 2, PSA 67.43, QED 0.87
Compound (SMILES): CC1NC(=O)C(c2ccc(F)cc2)=C1c1cc(Cl)c2c(c1)NC(=O)CO2
InChIKey: XWXVDWUFOLWWBG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-Testosterone from human AR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.78, ALogP 3.24, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): Cc1cc(C2=C(c3ccc(F)cc3)C(=O)NC2C)cc2c1OCC(=O)N2
InChIKey: DBJLPZIAKOMATO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-Progesterone from human PR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.37, ALogP 2.89, HBA 3, HBD 2, PSA 67.43, QED 0.87
Compound (SMILES): O=C1COc2ccc(C3=C(c4ccc(F)cc4)C(=O)OC3)cc2N1
InChIKey: GUKNLDXVUBZZLL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-Testosterone from human AR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.3, ALogP 2.62, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): O=C1COc2ccc(C3=C(c4ccc(F)cc4F)C(=O)OC3)cc2N1
InChIKey: YDHMBCOVDPWSQA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-Testosterone from human AR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.29, ALogP 2.76, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): Cc1cc(F)ccc1C1=C(c2ccc3c(c2)NC(=O)CO3)COC1=O
InChIKey: OGPDZTLPNGLBNC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-Testosterone from human AR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.32, ALogP 2.93, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): CC1(C)OC(=O)C(c2ccc(F)cc2)=C1c1ccc2c(c1)NC(=O)CO2
InChIKey: FZLMYAVKTHSKIZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-Testosterone from human AR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.35, ALogP 3.4, HBA 4, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): CC1OC(=O)C(c2ccc(F)cc2)=C1c1ccc2c(c1)NC(=O)CO2
InChIKey: FLUKKJOWQPEDIT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-Testosterone from human AR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.32, ALogP 3.01, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): CC1(F)OC(=O)C(c2ccc(F)cc2)=C1c1ccc2c(c1)NC(=O)CO2
InChIKey: QHCUVUNJGMKZDL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-Testosterone from human AR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.31, ALogP 3.31, HBA 4, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): CCC1OC(=O)C(c2ccc(F)cc2)=C1c1ccc2c(c1)NC(=O)CO2
InChIKey: KJNMSNXRKPQPBK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-Testosterone from human AR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.35, ALogP 3.4, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): CC1C(c2ccc3c(c2)NC(=O)CO3)=C(c2ccc(F)cc2)C(=O)N1C
InChIKey: NZDONLCAMPFJHQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-Testosterone from human AR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.37, ALogP 2.93, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCCCNC(=O)Cc3ccc4c(c3)C(C)(C)C3=[N+]4CCC4OC5CCN6C(=C5C=C34)C(C)(C)c3cc(S(=O)(=O)[O-])ccc36)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: SAQDJUVZVCJZBP-LWAVODEVSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to recombinant HSP90beta (unknown origin) by fluorescence polarization assay
Measurement: Kd = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1159.41
Compound (SMILES): Nc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIKey: WOMJYJBQSUKEIE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to recombinant HSP90beta (unknown origin) by fluorescence polarization assay
Measurement: Kd = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 859.68, ALogP 6.55, HBA 13, HBD 5, PSA 199.88, QED 0.05
Compound (SMILES): CN(C)c1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2
InChIKey: RVJIQAYFTOPTKK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90beta (unknown origin)
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 442.59, ALogP 3.6, HBA 9, HBD 2, PSA 90.46, QED 0.54
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3cccc(C)c3)C2)nc1C
InChIKey: OYDVLTHFEYJJPT-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) expressed in CHO cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 456.52, ALogP 1.83, HBA 8, HBD 1, PSA 129.46, QED 0.62
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(Cl)cc3)C2)nc1C
InChIKey: FZGNWTQJSVKAPD-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human whole blood assessed as inhibition of ADP-induced platelet aggregation after 5 mins by residual platelet count assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 476.94, ALogP 2.17, HBA 8, HBD 1, PSA 129.46, QED 0.6
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3)C2)nc1C
InChIKey: GKUTXOAQZPNFCB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human whole blood assessed as inhibition of ADP-induced platelet aggregation after 5 mins by residual platelet count assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 460.49, ALogP 1.66, HBA 8, HBD 1, PSA 129.46, QED 0.62
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(C)cc3)C2)nc1C
InChIKey: FIXSKMNOWATHBV-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human whole blood assessed as inhibition of ADP-induced platelet aggregation after 5 mins by residual platelet count assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 456.52, ALogP 1.83, HBA 8, HBD 1, PSA 129.46, QED 0.62
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C
InChIKey: NEMHKCNXXRQYRF-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]AZ11931285 from human P2Y12 receptor expressed in CHOK1 cell membrane after 30 seconds
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 470.55, ALogP 2.3, HBA 8, HBD 1, PSA 129.46, QED 0.61
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3)CC2)nc1C
InChIKey: LMMAPNCJSSIUOS-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human whole blood assessed as inhibition of ADP-induced platelet aggregation after 5 mins by residual platelet count assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 488.54, ALogP 2.44, HBA 8, HBD 1, PSA 129.46, QED 0.59
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(OC)cc3)CC2)nc1C
InChIKey: QSJSWBPRIPCKFT-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human whole blood assessed as inhibition of ADP-induced platelet aggregation after 5 mins by residual platelet count assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 500.58, ALogP 2.31, HBA 9, HBD 1, PSA 138.69, QED 0.54
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(C)cc3)CC2)nc1C
InChIKey: XSAIJRMURHASGT-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human whole blood assessed as inhibition of ADP-induced platelet aggregation after 5 mins by residual platelet count assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 484.58, ALogP 2.61, HBA 8, HBD 1, PSA 129.46, QED 0.59
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(C(C)C)cc3)CC2)nc1C
InChIKey: MRWKTKIMIMOEBX-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) expressed in CHO cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 512.63, ALogP 3.42, HBA 8, HBD 1, PSA 129.46, QED 0.53
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3F)CC2)nc1C
InChIKey: AHQASDPCJPXGHL-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human whole blood assessed as inhibition of ADP-induced platelet aggregation after 5 mins by residual platelet count assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 506.53, ALogP 2.58, HBA 8, HBD 1, PSA 129.46, QED 0.57
Compound (SMILES): CCOC(=O)c1cnc(N2CC(C(=O)NS(=O)(=O)c3ccc(Cl)s3)C2)c(Cl)c1
InChIKey: NSNYUHLSOAUSPF-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) expressed in CHO cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 464.35, ALogP 2.57, HBA 8, HBD 1, PSA 105.67, QED 0.66
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)c3ccc(Cl)s3)C2)nc1C
InChIKey: VUULCTWERJCIOD-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) expressed in CHO cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 468.94, ALogP 2.09, HBA 9, HBD 1, PSA 129.46, QED 0.64
Compound (SMILES): CCOC(=O)c1cnc(N2CCC(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1
InChIKey: ATMSUCFFJIUPRV-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) expressed in CHO cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 492.41, ALogP 3.35, HBA 8, HBD 1, PSA 105.67, QED 0.62
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)nc1C
InChIKey: YVEPQWPFZNTAAE-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) expressed in CHO cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 497, ALogP 2.87, HBA 9, HBD 1, PSA 129.46, QED 0.6
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccccc3)C2)nc1C
InChIKey: AOOWVFPXPVQQGP-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human whole blood assessed as inhibition of ADP-induced platelet aggregation after 5 mins by residual platelet count assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 442.5, ALogP 1.52, HBA 8, HBD 1, PSA 129.46, QED 0.64
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cc2ccncc2o1
InChIKey: IPFCGFBLRONVPM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes using (S)-warfarin as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 392.44, ALogP 3.59, HBA 5, HBD 1, PSA 89.27, QED 0.56
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)N1Cc2ccncc2C1
InChIKey: BGECQVFGWHCTBJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes using (S)-warfarin as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 393.47, ALogP 3.14, HBA 4, HBD 1, PSA 79.37, QED 0.74
Compound (SMILES): Nc1cc2c(cn1)CN(C(=O)NCc1ccc(S(=O)(=O)c3ccccc3)cc1)C2
InChIKey: VHOOFVPYTQBXPY-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT using NAM/PRPP as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrometric analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 408.48, ALogP 2.72, HBA 5, HBD 2, PSA 105.39, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccc(CNC(=O)N3Cc4ccncc4C3)cc2)cn1
InChIKey: AXOSMMGWCJFHKI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.48, ALogP 2.84, HBA 5, HBD 1, PSA 92.26, QED 0.72
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(CNC(=O)N3Cc4ccncc4C3)cc2)cn1
InChIKey: NMNMXZAMLXAEMU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.47, ALogP 2.12, HBA 6, HBD 2, PSA 118.28, QED 0.68
Compound (SMILES): CC(C)n1cc(S(=O)(=O)c2ccc(CNC(=O)N3Cc4ccncc4C3)cc2)cn1
InChIKey: GBWFXYVAVDSWDW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.51, ALogP 2.92, HBA 6, HBD 1, PSA 97.19, QED 0.68
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)C2CCCCC2)cc1)N1Cc2ccncc2C1
InChIKey: FSKWZBIVMXYVIB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes using (S)-warfarin as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 399.52, ALogP 3.41, HBA 4, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)C2CCOCC2)cc1)N1Cc2ccncc2C1
InChIKey: VWYNHNYUIGBWGN-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzymatic Reaction Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mixture was incubated for 15 min at rt, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 min at rt, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 66.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 401.49, ALogP 2.26, HBA 5, HBD 1, PSA 88.6, QED 0.85
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)C2CCN(C3COC3)CC2)cc1)N1Cc2ccncc2C1
InChIKey: PFMSCDXGGGWGEB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.57, ALogP 1.94, HBA 6, HBD 1, PSA 91.84, QED 0.74
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)C2CCN(C3CCOCC3)CC2)cc1)N1Cc2ccncc2C1
InChIKey: QBTMLSOSPORBBU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.62, ALogP 2.72, HBA 6, HBD 1, PSA 91.84, QED 0.7
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VYUZFKRVLLXBRD-JZIKEGBGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1184.27
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCC1
InChIKey: KTVJZUAZYBDWSQ-CDFUTJIBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 1224.34
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: OXXARYIRJZWVPQ-IZYRQKRSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 1198.3
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: TWBCIHKYFTWYCV-KVJHGWDUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 1210.31
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MJOXRJQZLVVZCL-DZGOFYRVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1000.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CJYLEVUNMXXSAG-ZTNHBREUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 981.99, ALogP 5.13, HBA 9, HBD 8, PSA 233.84, QED 0.04
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: NTYJRAGMLUHRNV-DZGOFYRVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 965.95, ALogP 4.59, HBA 9, HBD 7, PSA 225.05, QED 0.05
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: DSXDZHLLPRAKKT-XCRGKUJJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 925.88, ALogP 3.72, HBA 9, HBD 8, PSA 233.84, QED 0.04
Compound (SMILES): CN(C)c1ccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc2n1
InChIKey: UJIFQMYFKSXDML-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with recombinant baculovirus containing full length human ACC1 cDNA, were suspended in ice-cold lysis buffer (25 mM Tris, pH 7.5; 150 mM NaCl; 10% glycerol; 5 mM imidazole (EMD Bioscience; Gibbstown, N.J.); 2 mM TCEP (BioVectra; Charlottetown, Canada); Benzonase nuclease (10000 U/100 g cell paste; Novagen; Madison, Wis.); EDTA-free protease inhibitor cocktail (1 tab/50 mL; Roche Diagnostics; Mannheim, Germany). Cells were lysed by 3 cycles of freeze-thaw and centrifuged at 40,000xg for 40 minutes (4 C.). Supernatant was directly loaded onto a HisTrap FF crude column (GE Healthcare; Piscataway, N.J.) and eluted with an imidazole gradient up to 0.5 M over 20 column volumes (CV). ACC1-containing fractions were pooled and diluted 1:5 with 25 mM Tris, pH 7.5, 2 mM TCEP, 10% glycerol and direct loaded onto a CaptoQ (GE Healthcare) column and eluted with an NaCl gradient up to 1 M over 20 CV's.
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 460.58, ALogP 3.21, HBA 6, HBD 1, PSA 83.36, QED 0.64
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4[nH]nc(C(F)(F)F)c4c3)CC1)C2
InChIKey: UFLZNSPAWUYFIQ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with recombinant baculovirus containing full length human ACC1 cDNA, were suspended in ice-cold lysis buffer (25 mM Tris, pH 7.5; 150 mM NaCl; 10% glycerol; 5 mM imidazole (EMD Bioscience; Gibbstown, N.J.); 2 mM TCEP (BioVectra; Charlottetown, Canada); Benzonase nuclease (10000 U/100 g cell paste; Novagen; Madison, Wis.); EDTA-free protease inhibitor cocktail (1 tab/50 mL; Roche Diagnostics; Mannheim, Germany). Cells were lysed by 3 cycles of freeze-thaw and centrifuged at 40,000xg for 40 minutes (4 C.). Supernatant was directly loaded onto a HisTrap FF crude column (GE Healthcare; Piscataway, N.J.) and eluted with an imidazole gradient up to 0.5 M over 20 column volumes (CV). ACC1-containing fractions were pooled and diluted 1:5 with 25 mM Tris, pH 7.5, 2 mM TCEP, 10% glycerol and direct loaded onto a CaptoQ (GE Healthcare) column and eluted with an NaCl gradient up to 1 M over 20 CV's.
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 474.49, ALogP 3.49, HBA 5, HBD 2, PSA 95.91, QED 0.56
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4[nH]nc(Cl)c4c3)CC1)C2
InChIKey: HJYPOOSQUPLKLU-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with recombinant baculovirus containing full length human ACC1 cDNA, were suspended in ice-cold lysis buffer (25 mM Tris, pH 7.5; 150 mM NaCl; 10% glycerol; 5 mM imidazole (EMD Bioscience; Gibbstown, N.J.); 2 mM TCEP (BioVectra; Charlottetown, Canada); Benzonase nuclease (10000 U/100 g cell paste; Novagen; Madison, Wis.); EDTA-free protease inhibitor cocktail (1 tab/50 mL; Roche Diagnostics; Mannheim, Germany). Cells were lysed by 3 cycles of freeze-thaw and centrifuged at 40,000xg for 40 minutes (4 C.). Supernatant was directly loaded onto a HisTrap FF crude column (GE Healthcare; Piscataway, N.J.) and eluted with an imidazole gradient up to 0.5 M over 20 column volumes (CV). ACC1-containing fractions were pooled and diluted 1:5 with 25 mM Tris, pH 7.5, 2 mM TCEP, 10% glycerol and direct loaded onto a CaptoQ (GE Healthcare) column and eluted with an NaCl gradient up to 1 M over 20 CV's.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 440.94, ALogP 3.13, HBA 5, HBD 2, PSA 95.91, QED 0.61
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4[nH]cc(Cl)c4c3)CC1)C2
InChIKey: VYPZARKEEPAWLF-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with recombinant baculovirus containing full length human ACC1 cDNA, were suspended in ice-cold lysis buffer (25 mM Tris, pH 7.5; 150 mM NaCl; 10% glycerol; 5 mM imidazole (EMD Bioscience; Gibbstown, N.J.); 2 mM TCEP (BioVectra; Charlottetown, Canada); Benzonase nuclease (10000 U/100 g cell paste; Novagen; Madison, Wis.); EDTA-free protease inhibitor cocktail (1 tab/50 mL; Roche Diagnostics; Mannheim, Germany). Cells were lysed by 3 cycles of freeze-thaw and centrifuged at 40,000xg for 40 minutes (4 C.). Supernatant was directly loaded onto a HisTrap FF crude column (GE Healthcare; Piscataway, N.J.) and eluted with an imidazole gradient up to 0.5 M over 20 column volumes (CV). ACC1-containing fractions were pooled and diluted 1:5 with 25 mM Tris, pH 7.5, 2 mM TCEP, 10% glycerol and direct loaded onto a CaptoQ (GE Healthcare) column and eluted with an NaCl gradient up to 1 M over 20 CV's.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 439.95, ALogP 3.73, HBA 4, HBD 2, PSA 83.02, QED 0.61
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4c(Cl)c[nH]c4c3)CC1)C2
InChIKey: NBERUINIYGXIFE-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition measured after 20 mins by liquid scintillation counting analysis in presence of NaH[14C]O3
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 439.95, ALogP 3.73, HBA 4, HBD 2, PSA 83.02, QED 0.61
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3cnc4c(Cl)c[nH]c4c3)CC1)C2
InChIKey: OGEMYMVKDPFQRH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with recombinant baculovirus containing full length human ACC1 cDNA, were suspended in ice-cold lysis buffer (25 mM Tris, pH 7.5; 150 mM NaCl; 10% glycerol; 5 mM imidazole (EMD Bioscience; Gibbstown, N.J.); 2 mM TCEP (BioVectra; Charlottetown, Canada); Benzonase nuclease (10000 U/100 g cell paste; Novagen; Madison, Wis.); EDTA-free protease inhibitor cocktail (1 tab/50 mL; Roche Diagnostics; Mannheim, Germany). Cells were lysed by 3 cycles of freeze-thaw and centrifuged at 40,000xg for 40 minutes (4 C.). Supernatant was directly loaded onto a HisTrap FF crude column (GE Healthcare; Piscataway, N.J.) and eluted with an imidazole gradient up to 0.5 M over 20 column volumes (CV). ACC1-containing fractions were pooled and diluted 1:5 with 25 mM Tris, pH 7.5, 2 mM TCEP, 10% glycerol and direct loaded onto a CaptoQ (GE Healthcare) column and eluted with an NaCl gradient up to 1 M over 20 CV's.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 440.94, ALogP 3.13, HBA 5, HBD 2, PSA 95.91, QED 0.61
Compound (SMILES): COc1cc2cc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)ccc2cn1
InChIKey: CKSGXKWTIWDGQU-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with recombinant baculovirus containing full length human ACC1 cDNA, were suspended in ice-cold lysis buffer (25 mM Tris, pH 7.5; 150 mM NaCl; 10% glycerol; 5 mM imidazole (EMD Bioscience; Gibbstown, N.J.); 2 mM TCEP (BioVectra; Charlottetown, Canada); Benzonase nuclease (10000 U/100 g cell paste; Novagen; Madison, Wis.); EDTA-free protease inhibitor cocktail (1 tab/50 mL; Roche Diagnostics; Mannheim, Germany). Cells were lysed by 3 cycles of freeze-thaw and centrifuged at 40,000xg for 40 minutes (4 C.). Supernatant was directly loaded onto a HisTrap FF crude column (GE Healthcare; Piscataway, N.J.) and eluted with an imidazole gradient up to 0.5 M over 20 column volumes (CV). ACC1-containing fractions were pooled and diluted 1:5 with 25 mM Tris, pH 7.5, 2 mM TCEP, 10% glycerol and direct loaded onto a CaptoQ (GE Healthcare) column and eluted with an NaCl gradient up to 1 M over 20 CV's.
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 447.54, ALogP 3.16, HBA 6, HBD 1, PSA 89.35, QED 0.65
Compound (SMILES): COc1ccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc2n1
InChIKey: ZXUGLISADYYLBK-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with recombinant baculovirus containing full length human ACC1 cDNA, were suspended in ice-cold lysis buffer (25 mM Tris, pH 7.5; 150 mM NaCl; 10% glycerol; 5 mM imidazole (EMD Bioscience; Gibbstown, N.J.); 2 mM TCEP (BioVectra; Charlottetown, Canada); Benzonase nuclease (10000 U/100 g cell paste; Novagen; Madison, Wis.); EDTA-free protease inhibitor cocktail (1 tab/50 mL; Roche Diagnostics; Mannheim, Germany). Cells were lysed by 3 cycles of freeze-thaw and centrifuged at 40,000xg for 40 minutes (4 C.). Supernatant was directly loaded onto a HisTrap FF crude column (GE Healthcare; Piscataway, N.J.) and eluted with an imidazole gradient up to 0.5 M over 20 column volumes (CV). ACC1-containing fractions were pooled and diluted 1:5 with 25 mM Tris, pH 7.5, 2 mM TCEP, 10% glycerol and direct loaded onto a CaptoQ (GE Healthcare) column and eluted with an NaCl gradient up to 1 M over 20 CV's.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 447.54, ALogP 3.16, HBA 6, HBD 1, PSA 89.35, QED 0.65
Compound (SMILES): COc1nccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12
InChIKey: OCEWFIAYJGXWPY-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with recombinant baculovirus containing full length human ACC1 cDNA, were suspended in ice-cold lysis buffer (25 mM Tris, pH 7.5; 150 mM NaCl; 10% glycerol; 5 mM imidazole (EMD Bioscience; Gibbstown, N.J.); 2 mM TCEP (BioVectra; Charlottetown, Canada); Benzonase nuclease (10000 U/100 g cell paste; Novagen; Madison, Wis.); EDTA-free protease inhibitor cocktail (1 tab/50 mL; Roche Diagnostics; Mannheim, Germany). Cells were lysed by 3 cycles of freeze-thaw and centrifuged at 40,000xg for 40 minutes (4 C.). Supernatant was directly loaded onto a HisTrap FF crude column (GE Healthcare; Piscataway, N.J.) and eluted with an imidazole gradient up to 0.5 M over 20 column volumes (CV). ACC1-containing fractions were pooled and diluted 1:5 with 25 mM Tris, pH 7.5, 2 mM TCEP, 10% glycerol and direct loaded onto a CaptoQ (GE Healthcare) column and eluted with an NaCl gradient up to 1 M over 20 CV's.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 447.54, ALogP 3.16, HBA 6, HBD 1, PSA 89.35, QED 0.65
Compound (SMILES): CNc1ccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc2n1
InChIKey: BEABMQUGYQOCDN-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with recombinant baculovirus containing full length human ACC1 cDNA, were suspended in ice-cold lysis buffer (25 mM Tris, pH 7.5; 150 mM NaCl; 10% glycerol; 5 mM imidazole (EMD Bioscience; Gibbstown, N.J.); 2 mM TCEP (BioVectra; Charlottetown, Canada); Benzonase nuclease (10000 U/100 g cell paste; Novagen; Madison, Wis.); EDTA-free protease inhibitor cocktail (1 tab/50 mL; Roche Diagnostics; Mannheim, Germany). Cells were lysed by 3 cycles of freeze-thaw and centrifuged at 40,000xg for 40 minutes (4 C.). Supernatant was directly loaded onto a HisTrap FF crude column (GE Healthcare; Piscataway, N.J.) and eluted with an imidazole gradient up to 0.5 M over 20 column volumes (CV). ACC1-containing fractions were pooled and diluted 1:5 with 25 mM Tris, pH 7.5, 2 mM TCEP, 10% glycerol and direct loaded onto a CaptoQ (GE Healthcare) column and eluted with an NaCl gradient up to 1 M over 20 CV's.
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 446.56, ALogP 3.19, HBA 6, HBD 2, PSA 92.15, QED 0.63
Compound (SMILES): CNc1nccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12
InChIKey: FMDTZKACBQCRLG-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with recombinant baculovirus containing full length human ACC1 cDNA, were suspended in ice-cold lysis buffer (25 mM Tris, pH 7.5; 150 mM NaCl; 10% glycerol; 5 mM imidazole (EMD Bioscience; Gibbstown, N.J.); 2 mM TCEP (BioVectra; Charlottetown, Canada); Benzonase nuclease (10000 U/100 g cell paste; Novagen; Madison, Wis.); EDTA-free protease inhibitor cocktail (1 tab/50 mL; Roche Diagnostics; Mannheim, Germany). Cells were lysed by 3 cycles of freeze-thaw and centrifuged at 40,000xg for 40 minutes (4 C.). Supernatant was directly loaded onto a HisTrap FF crude column (GE Healthcare; Piscataway, N.J.) and eluted with an imidazole gradient up to 0.5 M over 20 column volumes (CV). ACC1-containing fractions were pooled and diluted 1:5 with 25 mM Tris, pH 7.5, 2 mM TCEP, 10% glycerol and direct loaded onto a CaptoQ (GE Healthcare) column and eluted with an NaCl gradient up to 1 M over 20 CV's.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 446.56, ALogP 3.19, HBA 6, HBD 2, PSA 92.15, QED 0.63
Compound (SMILES): CCCNc1ccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc2n1
InChIKey: AXAMDFHPDDXWOH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with recombinant baculovirus containing full length human ACC1 cDNA, were suspended in ice-cold lysis buffer (25 mM Tris, pH 7.5; 150 mM NaCl; 10% glycerol; 5 mM imidazole (EMD Bioscience; Gibbstown, N.J.); 2 mM TCEP (BioVectra; Charlottetown, Canada); Benzonase nuclease (10000 U/100 g cell paste; Novagen; Madison, Wis.); EDTA-free protease inhibitor cocktail (1 tab/50 mL; Roche Diagnostics; Mannheim, Germany). Cells were lysed by 3 cycles of freeze-thaw and centrifuged at 40,000xg for 40 minutes (4 C.). Supernatant was directly loaded onto a HisTrap FF crude column (GE Healthcare; Piscataway, N.J.) and eluted with an imidazole gradient up to 0.5 M over 20 column volumes (CV). ACC1-containing fractions were pooled and diluted 1:5 with 25 mM Tris, pH 7.5, 2 mM TCEP, 10% glycerol and direct loaded onto a CaptoQ (GE Healthcare) column and eluted with an NaCl gradient up to 1 M over 20 CV's.
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 474.61, ALogP 3.97, HBA 6, HBD 2, PSA 92.15, QED 0.6
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)O2
InChIKey: MDLAYXJCVDNKAB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by patch-clamp assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 407.47, ALogP 3.15, HBA 6, HBD 1, PSA 93.11, QED 0.67
Compound (SMILES): Cc1n[nH]c2c(C)cc(C(=O)N3CCC4(CC3)Cc3cn(C5CCC5)nc3C(=O)N4)cc12
InChIKey: XWOUDZDOYRSZQK-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition Assay: Preparation of rhACC2. Human ACC2 inhibition was measured using purified recombinant human ACC2 (hrACC2). Briefly, a full length Cytomax clone of ACC2 was purchased from Cambridge Bioscience Limited and was sequenced and subcloned into PCDNA5 FRT TO-TOPO (Invitrogen, Carlsbad, Calif.). The ACC2 was expressed in CHO cells by tetracycline induction and harvested in 5 liters of DMEM/F12 with glutamine, biotin, hygromycin and blasticidin with 1 ug/mL tetracycline (Invitrogen, Carlsbad, Calif.). The conditioned medium containing ACC2 was then applied to a Softlink Soft Release Avidin column (Promega, Madison, Wis.) and eluted with 5 mM biotin. 4 mgs of ACC2 were eluted at a concentration of 0.05 mg/mL (determined by A280) with an estimated purity of 95% (determined by A280). The purified ACC2 was dialyzed in 50 mM Tris, 200 mM NaCl, 4 mM DTT, 2 mM EDTA, and 5% glycerol. The pooled protein was frozen and stored at -80 C., with no loss of activity upon thawing.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 432.53, ALogP 3.06, HBA 5, HBD 2, PSA 95.91, QED 0.65
Compound (SMILES): Cc1[nH]nc2c(C)cc(C(=O)N3CCC4(CC3)Cc3cnn(C(C)(C)C)c3C(=O)N4)cc12
InChIKey: NMQRSNGVNQRDDW-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with recombinant baculovirus containing full length human ACC1 cDNA, were suspended in ice-cold lysis buffer (25 mM Tris, pH 7.5; 150 mM NaCl; 10% glycerol; 5 mM imidazole (EMD Bioscience; Gibbstown, N.J.); 2 mM TCEP (BioVectra; Charlottetown, Canada); Benzonase nuclease (10000 U/100 g cell paste; Novagen; Madison, Wis.); EDTA-free protease inhibitor cocktail (1 tab/50 mL; Roche Diagnostics; Mannheim, Germany). Cells were lysed by 3 cycles of freeze-thaw and centrifuged at 40,000xg for 40 minutes (4 C.). Supernatant was directly loaded onto a HisTrap FF crude column (GE Healthcare; Piscataway, N.J.) and eluted with an imidazole gradient up to 0.5 M over 20 column volumes (CV). ACC1-containing fractions were pooled and diluted 1:5 with 25 mM Tris, pH 7.5, 2 mM TCEP, 10% glycerol and direct loaded onto a CaptoQ (GE Healthcare) column and eluted with an NaCl gradient up to 1 M over 20 CV's.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 434.54, ALogP 3.09, HBA 5, HBD 2, PSA 95.91, QED 0.62
Compound (SMILES): Cc1n[nH]c2c(C)cc(C(=O)N3CCC4(CC3)Cc3cnn(C(C)C)c3C(=O)N4)cc12
InChIKey: UYUARKZGQUFSSK-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with recombinant baculovirus containing full length human ACC1 cDNA, were suspended in ice-cold lysis buffer (25 mM Tris, pH 7.5; 150 mM NaCl; 10% glycerol; 5 mM imidazole (EMD Bioscience; Gibbstown, N.J.); 2 mM TCEP (BioVectra; Charlottetown, Canada); Benzonase nuclease (10000 U/100 g cell paste; Novagen; Madison, Wis.); EDTA-free protease inhibitor cocktail (1 tab/50 mL; Roche Diagnostics; Mannheim, Germany). Cells were lysed by 3 cycles of freeze-thaw and centrifuged at 40,000xg for 40 minutes (4 C.). Supernatant was directly loaded onto a HisTrap FF crude column (GE Healthcare; Piscataway, N.J.) and eluted with an imidazole gradient up to 0.5 M over 20 column volumes (CV). ACC1-containing fractions were pooled and diluted 1:5 with 25 mM Tris, pH 7.5, 2 mM TCEP, 10% glycerol and direct loaded onto a CaptoQ (GE Healthcare) column and eluted with an NaCl gradient up to 1 M over 20 CV's.
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 420.52, ALogP 2.92, HBA 5, HBD 2, PSA 95.91, QED 0.67
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)N/N=C/c4ccc(F)cc4F)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: PSTHAQGLUUIJDB-CHSHITCJSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using poly(Glu,Tyr) as substrate after 30 mins by HTRF assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 621.66, ALogP 7.11, HBA 7, HBD 2, PSA 97.31, QED 0.11
Compound (SMILES): O=C(CCc1cccc(F)c1)N(Cc1nc2c(c(=O)[nH]1)COCC2)Cc1cccs1
InChIKey: CMYIYDBMFYWLTB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Biochemical Assay: The autoparsylation activity of the TNKS 1/2 or PARP1/2 enzymes was measured by the liquid chromatography-mass spectrometry (LC/MS) detection of nicotinamide as readout. Compound activity in inhibiting the TNKS and PARP autoparsylation was evaluated by IC50 measurements. In the compound screening assays, the reaction is composed of 5 uL of compound in beta-point serial dilutions with concentrations ranging from 0.0086 to 18.75 uM, 20 nM of purified enzyme, and 250 nM of beta-NAD+ in the 1x Assay Buffer. After 60 min incubation at room temperature, the reactions were quenched by the addition of 10 uL of 5x quenching solution (20% formic acid and 500 nM [d4]-nicotinamide in water). For the background control wells, 10 uL of the 5x quenching solution per well was added prior to the addition of beta-NAD+.
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 427.5, ALogP 3.2, HBA 5, HBD 1, PSA 75.29, QED 0.63
Compound (SMILES): O=C(CCc1ccc(F)cc1)N(Cc1nc2c(c(=O)[nH]1)COCC2)Cc1cccs1
InChIKey: WMOFKDNPUXQKFI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Biochemical Assay: The autoparsylation activity of the TNKS 1/2 or PARP1/2 enzymes was measured by the liquid chromatography-mass spectrometry (LC/MS) detection of nicotinamide as readout. Compound activity in inhibiting the TNKS and PARP autoparsylation was evaluated by IC50 measurements. In the compound screening assays, the reaction is composed of 5 uL of compound in beta-point serial dilutions with concentrations ranging from 0.0086 to 18.75 uM, 20 nM of purified enzyme, and 250 nM of beta-NAD+ in the 1x Assay Buffer. After 60 min incubation at room temperature, the reactions were quenched by the addition of 10 uL of 5x quenching solution (20% formic acid and 500 nM [d4]-nicotinamide in water). For the background control wells, 10 uL of the 5x quenching solution per well was added prior to the addition of beta-NAD+.
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 427.5, ALogP 3.2, HBA 5, HBD 1, PSA 75.29, QED 0.63
Compound (SMILES): O=C(CCc1ccccc1O)N(Cc1nc2c(c(=O)[nH]1)COCC2)Cc1cccs1
InChIKey: WGLKXYJVBRQOLA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Biochemical Assay: The autoparsylation activity of the TNKS 1/2 or PARP1/2 enzymes was measured by the liquid chromatography-mass spectrometry (LC/MS) detection of nicotinamide as readout. Compound activity in inhibiting the TNKS and PARP autoparsylation was evaluated by IC50 measurements. In the compound screening assays, the reaction is composed of 5 uL of compound in beta-point serial dilutions with concentrations ranging from 0.0086 to 18.75 uM, 20 nM of purified enzyme, and 250 nM of beta-NAD+ in the 1x Assay Buffer. After 60 min incubation at room temperature, the reactions were quenched by the addition of 10 uL of 5x quenching solution (20% formic acid and 500 nM [d4]-nicotinamide in water). For the background control wells, 10 uL of the 5x quenching solution per well was added prior to the addition of beta-NAD+.
Measurement: IC50 = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 425.51, ALogP 2.77, HBA 6, HBD 2, PSA 95.52, QED 0.61
Compound (SMILES): O=C(CCc1cccc(O)c1)N(Cc1nc2c(c(=O)[nH]1)COCC2)Cc1cccs1
InChIKey: AHJJFIGHBOPXKV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 425.51, ALogP 2.77, HBA 6, HBD 2, PSA 95.52, QED 0.61