lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=O)Cn2cc(CCNS(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1
InChIKey: LERCSXUOLSCXSO-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: IC50 = 38730 nM (pChEMBL 4.409999847412109)
Descriptors: MW 477.59, ALogP 4.12, HBA 5, HBD 2, PSA 89.43, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCc2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccccc23)cc1
InChIKey: PRTHIFIIWNJPMT-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: IC50 = 12920 nM (pChEMBL 4.889999866485596)
Descriptors: MW 482.01, ALogP 4.76, HBA 4, HBD 2, PSA 80.2, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)Cn2cc(CCNS(=O)(=O)c3ccc(OC)cc3)c3ccccc32)cc1
InChIKey: MUKRAIGNIIAMSO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in CHO cells by whole cell patch clamp technique
Measurement: IC50 = 10230 nM (pChEMBL 4.989999771118164)
Descriptors: MW 493.59, ALogP 3.82, HBA 6, HBD 2, PSA 98.66, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)NCCc2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccccc23)cc1
InChIKey: AMCKQOXYWRBHRT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in CHO cells by whole cell patch clamp technique
Measurement: IC50 = 11490 nM (pChEMBL 4.940000057220459)
Descriptors: MW 498, ALogP 4.46, HBA 5, HBD 2, PSA 89.43, QED 0.36
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)NCCc2cn(CC(=O)Nc3ccc(OC)cc3)c3ccccc23)cc1
InChIKey: KKOVFLLJOGLPHQ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: IC50 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 535.67, ALogP 4.99, HBA 6, HBD 2, PSA 98.66, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2cn(CC(=O)Nc3ccccc3)c3ccccc23)cc1
InChIKey: HBALBMFEZWSBHL-MFKUBSTISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in CHO cells by whole cell patch clamp technique
Measurement: IC50 = 43620 nM (pChEMBL 4.360000133514404)
Descriptors: MW 446.53, ALogP 3.9, HBA 5, HBD 2, PSA 92.56, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2cn(CC(=O)Nc3ccc(C)cc3C)c3ccccc23)cc1
InChIKey: NEJYOXOFYGUMKN-JFLMPSFJSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: IC50 = 24010 nM (pChEMBL 4.619999885559082)
Descriptors: MW 474.59, ALogP 4.52, HBA 5, HBD 2, PSA 92.56, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2cn(CC(=O)Nc3cc(C)ccc3C)c3ccccc23)cc1
InChIKey: SMPYWJJJANWBJJ-JFLMPSFJSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 474.59, ALogP 4.52, HBA 5, HBD 2, PSA 92.56, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2cn(CC(=O)Nc3ccc(C)c(C)c3)c3ccccc23)cc1
InChIKey: OLHGCAADGSVTJJ-JFLMPSFJSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: IC50 = 11240 nM (pChEMBL 4.949999809265137)
Descriptors: MW 474.59, ALogP 4.52, HBA 5, HBD 2, PSA 92.56, QED 0.3
Compound (SMILES): COc1ccc(NC(=O)Cn2cc(/C=N/NS(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1
InChIKey: YADSZAZCXUCMNL-CVKSISIWSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: IC50 = 16910 nM (pChEMBL 4.769999980926514)
Descriptors: MW 476.56, ALogP 3.91, HBA 6, HBD 2, PSA 101.79, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2cn(CC(=O)Nc3ccc(OC(F)(F)F)cc3)c3ccccc23)cc1
InChIKey: QDTLOXIHKMJTPT-IPPBACCNSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 530.53, ALogP 4.8, HBA 6, HBD 2, PSA 101.79, QED 0.25
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)OC)cc1
InChIKey: BRMKFAYWVMIHQZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: IC50 = 8370 nM (pChEMBL 5.079999923706055)
Descriptors: MW 430.53, ALogP 3.41, HBA 5, HBD 2, PSA 97.49, QED 0.38
Compound (SMILES): COC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(OC(C)C)cc1
InChIKey: OUKBNFKVLATDCH-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 416.5, ALogP 3.02, HBA 5, HBD 2, PSA 97.49, QED 0.55
Compound (SMILES): COC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(OCC(C)C)cc1
InChIKey: BGMSQSFKFLJKDD-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 430.53, ALogP 3.27, HBA 5, HBD 2, PSA 97.49, QED 0.51
Compound (SMILES): COC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(OC2CCCC2)cc1
InChIKey: DRCFPAGSKHGZEF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in CHO cells by whole cell patch clamp technique
Measurement: IC50 = 9560 nM (pChEMBL 5.019999980926514)
Descriptors: MW 442.54, ALogP 3.55, HBA 5, HBD 2, PSA 97.49, QED 0.52
Compound (SMILES): COC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(OC)cc1
InChIKey: CSGNMXVDOWQCQD-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: IC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 388.45, ALogP 2.24, HBA 5, HBD 2, PSA 97.49, QED 0.61
Compound (SMILES): COC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C)cc1
InChIKey: UHSKSBWQSHLITK-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: IC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 372.45, ALogP 2.54, HBA 4, HBD 2, PSA 88.26, QED 0.65
Compound (SMILES): COC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1
InChIKey: PLRMNOWCTGLROO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in CHO cells by whole cell patch clamp technique
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 437.32, ALogP 2.99, HBA 4, HBD 2, PSA 88.26, QED 0.58
Compound (SMILES): COc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)NC(C)C)cc1
InChIKey: RWVPKZVHNKOTQF-XDOYNYLZSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1B10 expressed in Escherichia coli by fluorescence assay in presence of NADPH
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 352.39, ALogP 3.52, HBA 5, HBD 2, PSA 84.06, QED 0.75
Compound (SMILES): CCCCNC(=O)c1cc2ccc(O)cc2o/c1=N\c1ccc(OC)cc1
InChIKey: NQWSOKVRUVPYSN-LNVKXUELSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1B1 expressed in Escherichia coli by fluorescence assay in presence of NADPH
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 366.42, ALogP 3.91, HBA 5, HBD 2, PSA 84.06, QED 0.65
Compound (SMILES): COc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)NCC(C)C)cc1
InChIKey: ZNJRNZXFJKLDOI-LNVKXUELSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1B1 expressed in Escherichia coli by fluorescence assay in presence of NADPH
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 366.42, ALogP 3.77, HBA 5, HBD 2, PSA 84.06, QED 0.72
Compound (SMILES): COc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)NC2CCCCC2)cc1
InChIKey: ZLRZNGZTDMERMQ-BZZOAKBMSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1B1 expressed in Escherichia coli by fluorescence assay in presence of NADPH
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 392.46, ALogP 4.44, HBA 5, HBD 2, PSA 84.06, QED 0.69
Compound (SMILES): COc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)NCCO)cc1
InChIKey: GFTAMXNPASWXKC-VZCXRCSSSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1B1 expressed in Escherichia coli by fluorescence assay in presence of NADPH
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 354.36, ALogP 2.1, HBA 6, HBD 3, PSA 104.29, QED 0.65
Compound (SMILES): COc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)NCCCO)cc1
InChIKey: YLLFDRHTELGUAX-XDOYNYLZSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1B1 expressed in Escherichia coli by fluorescence assay in presence of NADPH
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 368.39, ALogP 2.49, HBA 6, HBD 3, PSA 104.29, QED 0.58
Compound (SMILES): COc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)NCc2ccccc2)cc1
InChIKey: QEQGIVVMPNNCOY-LCUIJRPUSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Competitive inhibition of human recombinant AKR1B10 W220Y mutant expressed in Escherichia coli using geraniol as substrate by double-reciprocal plot analysis in presence of NADP+
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 400.43, ALogP 4.31, HBA 5, HBD 2, PSA 84.06, QED 0.52
Compound (SMILES): COc1ccc(/N=c2\oc3c(O)cccc3cc2C(=O)Nc2ccccn2)cc1
InChIKey: ZKNWQBUIILUEBV-GYHWCHFESA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1B10 expressed in Escherichia coli by fluorescence assay in presence of NADPH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.4, ALogP 4.03, HBA 6, HBD 2, PSA 96.95, QED 0.55
Compound (SMILES): COc1ccc(/N=c2\oc3ccc(O)cc3cc2C(=O)Nc2ccccn2)cc1
InChIKey: HILILTBWCZVNFF-GYHWCHFESA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1B1 expressed in Escherichia coli by fluorescence assay in presence of NADPH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.4, ALogP 4.03, HBA 6, HBD 2, PSA 96.95, QED 0.55
Compound (SMILES): COc1ccc(/N=c2\oc3cccc(O)c3cc2C(=O)Nc2ccccn2)cc1
InChIKey: YJPGLTISBDUBNI-GYHWCHFESA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1B1 expressed in Escherichia coli by fluorescence assay in presence of NADPH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.39, ALogP 4.03, HBA 6, HBD 2, PSA 96.95, QED 0.55
Compound (SMILES): COc1ccc(/N=c2\oc3ccccc3cc2C(=O)Nc2ccccn2)cc1
InChIKey: FSPMMLXJYVKAHF-GYHWCHFESA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1B1 expressed in Escherichia coli by fluorescence assay in presence of NADPH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.4, ALogP 4.32, HBA 5, HBD 1, PSA 76.72, QED 0.58
Compound (SMILES): O=C(Nc1ccccn1)c1cc2ccc(O)cc2o/c1=N\c1ccc(O)cc1
InChIKey: LHPNUZXMXZJHCT-LNVKXUELSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1B1 expressed in Escherichia coli by fluorescence assay in presence of NADPH
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 373.37, ALogP 3.72, HBA 6, HBD 3, PSA 107.95, QED 0.51
Compound (SMILES): O=C(O)c1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2ccccn2)cc1
InChIKey: CWHACJJNROINNY-FLFQWRMESA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1B1 expressed in Escherichia coli by fluorescence assay in presence of NADPH
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 401.38, ALogP 3.72, HBA 6, HBD 3, PSA 125.02, QED 0.48
Compound (SMILES): Cc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2ccccn2)cc1
InChIKey: IAMAUDKQJHVKCU-GYHWCHFESA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1B1 expressed in Escherichia coli by fluorescence assay in presence of NADPH
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 371.4, ALogP 4.33, HBA 5, HBD 2, PSA 87.72, QED 0.56
Compound (SMILES): O=C(Nc1ccccn1)c1cc2ccc(O)cc2o/c1=N\c1ccc(Br)cc1
InChIKey: UILYKFFFBGSSBC-FLFQWRMESA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1B1 expressed in Escherichia coli by fluorescence assay in presence of NADPH
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 436.27, ALogP 4.78, HBA 5, HBD 2, PSA 87.72, QED 0.48
Compound (SMILES): O=C(Nc1ccccn1)c1cc2ccc(O)cc2o/c1=N\c1ccc(I)cc1
InChIKey: YFEMXNMSQVETGA-FLFQWRMESA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1B10 expressed in Escherichia coli by fluorescence assay in presence of NADPH
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 483.27, ALogP 4.62, HBA 5, HBD 2, PSA 87.72, QED 0.42
Compound (SMILES): O=C(O)Cc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2ccccn2)cc1
InChIKey: VDFQWTHPVPUSSE-BZZOAKBMSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1B1 expressed in Escherichia coli by fluorescence assay in presence of NADPH
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 415.41, ALogP 3.65, HBA 6, HBD 3, PSA 125.02, QED 0.46
Compound (SMILES): O=C(Nc1ccccn1)c1cc2ccc(O)cc2o/c1=N\c1ccccc1
InChIKey: FZFWFVUOKSKHOO-LNVKXUELSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1B1 expressed in Escherichia coli by fluorescence assay in presence of NADPH
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 357.37, ALogP 4.02, HBA 5, HBD 2, PSA 87.72, QED 0.58
Compound (SMILES): O=P(O)(O)C(Nc1cccc2ccccc12)P(=O)(O)O
InChIKey: MDQNHUVXMAEAFD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 317.17, ALogP 1.89, HBA 3, HBD 5, PSA 127.09, QED 0.54
Compound (SMILES): O=P(O)(O)C(Nc1ccc(Oc2ccccc2)cc1)P(=O)(O)O
InChIKey: GPHBFHLZRQMFLJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.21, ALogP 2.53, HBA 4, HBD 5, PSA 136.32, QED 0.5
Compound (SMILES): O=P(O)(O)C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)P(=O)(O)O
InChIKey: VRCNSKZUURJQAN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.66, ALogP 3.18, HBA 4, HBD 5, PSA 136.32, QED 0.47
Compound (SMILES): O=P(O)(O)C(Nc1ccc(Oc2ccc(Br)cc2)cc1)P(=O)(O)O
InChIKey: ZSBBJNVNCGRSOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.11, ALogP 3.29, HBA 4, HBD 5, PSA 136.32, QED 0.43
Compound (SMILES): O=P(O)(O)C(Nc1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: ADHSWFUIIRWNHD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336, ALogP 2.04, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): O=[N+]([O-])c1cc(NC(P(=O)(O)O)P(=O)(O)O)ccc1F
InChIKey: GSMGLRFAXIPFLS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.1, ALogP 0.78, HBA 5, HBD 5, PSA 170.23, QED 0.3
Compound (SMILES): O=P(O)(O)C(Nc1cccc(C(F)(F)F)c1)P(=O)(O)O
InChIKey: SENUMOHBDKDZCG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.11, ALogP 1.76, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): O=P(O)(O)C(Nc1cccc(F)c1)P(=O)(O)O
InChIKey: SCLGFWTXZFUITP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.1, ALogP 0.88, HBA 3, HBD 5, PSA 127.09, QED 0.52
Compound (SMILES): N#Cc1ccc(NC(P(=O)(O)O)P(=O)(O)O)cc1
InChIKey: ZEZSYIYQVUYORL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.12, ALogP 0.61, HBA 4, HBD 5, PSA 150.88, QED 0.51
Compound (SMILES): O=P(O)(O)C(Nc1ccc(O)cc1)P(=O)(O)O
InChIKey: XQVNOYYFZWUDCV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.11, ALogP 0.44, HBA 4, HBD 6, PSA 147.32, QED 0.34
Compound (SMILES): Cc1ccc(NC(P(=O)(O)O)P(=O)(O)O)cc1
InChIKey: FVJHDPVFVSTFKH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: IC50 = 5932 nM (pChEMBL 5.230000019073486)
Descriptors: MW 281.14, ALogP 1.05, HBA 3, HBD 5, PSA 127.09, QED 0.52
Compound (SMILES): O=P(O)(O)C(Nc1ccc(C(F)(F)F)cc1)P(=O)(O)O
InChIKey: RBHODZPTKHWXDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: IC50 = 6082 nM (pChEMBL 5.21999979019165)
Descriptors: MW 335.11, ALogP 1.76, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): O=P(O)(O)C(Nc1ccc(Br)cc1)P(=O)(O)O
InChIKey: AXIAQHKDCQVIKV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 346.01, ALogP 1.5, HBA 3, HBD 5, PSA 127.09, QED 0.52
Compound (SMILES): O=c1nc2n(-c3ccc(Cl)c(Cl)c3)c3c(C(F)(F)F)cccc3cc-2c(=O)[nH]1
InChIKey: GZQBRMWMHNFFII-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged HDM2 (unknown origin) assessed as p53 ubiquitination by Western blot analysis
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 426.18, ALogP 4.5, HBA 4, HBD 1, PSA 67.75, QED 0.46
Compound (SMILES): O=c1nc2n(-c3cccc(Cl)c3)c3c(C(F)(F)F)cccc3cc-2c(=O)[nH]1
InChIKey: YLJJLQRZYDGAKB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged HDM2 (unknown origin) assessed as p53 ubiquitination by Western blot analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 391.74, ALogP 3.85, HBA 4, HBD 1, PSA 67.75, QED 0.5
Compound (SMILES): O=c1nc2n(-c3ccc(Cl)cc3)c3c(C(F)(F)F)cccc3cc-2c(=O)[nH]1
InChIKey: QOOGGDZVCDQTKW-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged HDM2 (unknown origin) assessed as p53 ubiquitination by Western blot analysis
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 391.74, ALogP 3.85, HBA 4, HBD 1, PSA 67.75, QED 0.5
Compound (SMILES): O=c1nc2n(-c3ccc(Cl)cc3)c3cc(C(F)(F)F)ccc3cc-2c(=O)[nH]1
InChIKey: NYIFOXKMKUWWOA-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged HDM2 (unknown origin) assessed as p53 ubiquitination by Western blot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.74, ALogP 3.85, HBA 4, HBD 1, PSA 67.75, QED 0.5
Compound (SMILES): O=c1nc2n(-c3ccc(Cl)cc3)c3cccc(C(F)(F)F)c3cc-2c(=O)[nH]1
InChIKey: BWCGEEAHYQFUJF-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged HDM2 (unknown origin) assessed as p53 ubiquitination by Western blot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.74, ALogP 3.85, HBA 4, HBD 1, PSA 67.75, QED 0.5
Compound (SMILES): O=c1nc2n(-c3ccccc3F)c3cc(C(F)(F)F)ccc3cc-2c(=O)[nH]1
InChIKey: RXVPFWHBXQPMFQ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged HDM2 (unknown origin) assessed as p53 ubiquitination by Western blot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.28, ALogP 3.34, HBA 4, HBD 1, PSA 67.75, QED 0.41
Compound (SMILES): O=c1nc2n(-c3ccccc3)c3c(C(F)(F)F)cccc3cc-2c(=O)[nH]1
InChIKey: BPHRPHHEZDJQER-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged HDM2 (unknown origin) assessed as p53 ubiquitination by Western blot analysis
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 357.29, ALogP 3.2, HBA 4, HBD 1, PSA 67.75, QED 0.53
Compound (SMILES): O=c1nc2n(-c3ccc(Cl)cc3)c3c([N+](=O)[O-])cccc3cc-2c(=O)[nH]1
InChIKey: GGLFTRAUPCFQDK-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged HDM2 (unknown origin) assessed as p53 ubiquitination by Western blot analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.74, ALogP 2.74, HBA 6, HBD 1, PSA 110.89, QED 0.33
Compound (SMILES): O=c1nc2n(-c3ccccc3F)c3c([N+](=O)[O-])cccc3cc-2c(=O)[nH]1
InChIKey: XSYUDYQSRHQEMM-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged HDM2 (unknown origin) assessed as p53 ubiquitination by Western blot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.28, ALogP 2.23, HBA 6, HBD 1, PSA 110.89, QED 0.34
Compound (SMILES): CCCCN1CCC(CNC(=O)c2c3n(c4cc(O)ccc24)CCCO3)CC1
InChIKey: BBTVQUWEONDCQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [125I]SB207710 from 5-HT4 receptor in guinea pig brain membranes
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 385.51, ALogP 3.37, HBA 5, HBD 2, PSA 66.73, QED 0.8
Compound (SMILES): O=C(NCC1CCNCC1)c1c2n(c3ccccc13)CCCO2
InChIKey: XCEAESKIYSJHOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [125I]SB207710 from 5-HT4 receptor in guinea pig brain membranes
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 313.4, ALogP 2.15, HBA 4, HBD 2, PSA 55.29, QED 0.91
Compound (SMILES): CC(O)CCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: BHQIBLIRLOZADN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [125I]SB207710 from 5-HT4 receptor in guinea pig brain membranes
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 385.51, ALogP 2.64, HBA 5, HBD 2, PSA 66.73, QED 0.8
Compound (SMILES): CCc1cc2c(c(CC)n1)CCC(=O)N2Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1.Cl
InChIKey: NAGGAAHTUXEGFG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [tyrosyl-3,5-3H]angiotensin-2 from AT1 receptor (unknown origin) expressed in QBI-HEK293A cells after 2 hrs
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 438.54, ALogP 4.53, HBA 5, HBD 1, PSA 87.66, QED 0.48
Compound (SMILES): O=C(NCC1CCN(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)CC1)c1c2n(c3ccccc13)CCCO2
InChIKey: GYBXYPTXYXLSOH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [tyrosyl-3,5-3H]angiotensin-2 from AT1 receptor (unknown origin) expressed in QBI-HEK293A cells after 2 hrs
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 547.66, ALogP 4.91, HBA 7, HBD 2, PSA 100.96, QED 0.3
Compound (SMILES): O=C(OCC1CCN(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)CC1)c1c2n(c3ccccc13)CCCO2
InChIKey: UTKUAUJCYKQTFS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [tyrosyl-3,5-3H]angiotensin-2 from AT1 receptor (unknown origin) expressed in QBI-HEK293A cells after 2 hrs
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 548.65, ALogP 5.34, HBA 8, HBD 1, PSA 98.16, QED 0.27
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(CN2CCC(CNC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1
InChIKey: NEKKYMCJXYGHCV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [tyrosyl-3,5-3H]angiotensin-2 from AT1 receptor (unknown origin) expressed in QBI-HEK293A cells after 2 hrs
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 537.66, ALogP 5.52, HBA 6, HBD 1, PSA 72.8, QED 0.31
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CN2CCC(CNC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1
InChIKey: SHEXWQSFLBWHAH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [tyrosyl-3,5-3H]angiotensin-2 from AT1 receptor (unknown origin) expressed in QBI-HEK293A cells after 2 hrs
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 523.63, ALogP 5.43, HBA 5, HBD 2, PSA 83.8, QED 0.34
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(CN2CCC(COC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1.CS(=O)(=O)O
InChIKey: VIUCIGMTDYRZPT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [tyrosyl-3,5-3H]angiotensin-2 from AT1 receptor (unknown origin) expressed in QBI-HEK293A cells after 2 hrs
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 538.64, ALogP 5.95, HBA 7, HBD 0, PSA 70, QED 0.27
Compound (SMILES): CS(=O)(=O)O.O=C(O)c1ccccc1-c1ccc(CN2CCC(COC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1
InChIKey: JHPRTZIJFXCEMC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [tyrosyl-3,5-3H]angiotensin-2 from AT1 receptor (unknown origin) expressed in QBI-HEK293A cells after 2 hrs
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 524.62, ALogP 5.86, HBA 6, HBD 1, PSA 81, QED 0.31
Compound (SMILES): N#Cc1ccccc1CN1C(=O)N(Cc2cccc(F)c2)S(=O)(=O)n2cccc21
InChIKey: WKQJTNOVUMQINS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as inhibition of biotinylated dUTP incorporation after 1 hr by ELISA
Measurement: IC50 = 58300 nM (pChEMBL 4.230000019073486)
Descriptors: MW 410.43, ALogP 3.23, HBA 5, HBD 0, PSA 86.41, QED 0.66
Compound (SMILES): N#Cc1ccccc1CN1C(=O)N(Cc2ccccc2)S(=O)(=O)n2cccc21
InChIKey: SCFLJYVNNYEDPE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as inhibition of biotinylated dUTP incorporation after 1 hr by ELISA
Measurement: IC50 = 56900 nM (pChEMBL 4.25)
Descriptors: MW 392.44, ALogP 3.1, HBA 5, HBD 0, PSA 86.41, QED 0.68
Compound (SMILES): COc1ccc(O[C@H]2CC[C@H]3CN[C@H](C(=O)O)C[C@H]3C2)c(C(=O)O)c1.Cl
InChIKey: NGHIBYPPZYWJAD-VGFDZMLQSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Binding affinity to GluA2 receptor (unknown origin)
Measurement: Ki = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 349.38, ALogP 2, HBA 5, HBD 3, PSA 105.09, QED 0.75
Compound (SMILES): Cc1ccc(O[C@H]2CC[C@H]3CN[C@H](C(=O)O)C[C@H]3C2)c(C(=O)O)c1.Cl
InChIKey: JXCHHRGYUKCZFV-AHIVOZEXSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity to GluK1 receptor (unknown origin)
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 333.38, ALogP 2.3, HBA 4, HBD 3, PSA 95.86, QED 0.78
Compound (SMILES): O=C(O)c1cc(Cl)ccc1N[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@H]2C1
InChIKey: JOKSROGBNNAGGJ-HOZXKAFVSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Binding affinity to GluA2 receptor (unknown origin)
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 352.82, ALogP 2.68, HBA 4, HBD 4, PSA 98.66, QED 0.66
Compound (SMILES): Cc1cccc(Cn2cc(CSC(=S)N3CCN(C(=O)OC(C)(C)C)CC3)nn2)c1
InChIKey: SIYHLWLLJDAJRY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 43300 nM (pChEMBL 4.360000133514404)
Descriptors: MW 447.63, ALogP 3.71, HBA 7, HBD 0, PSA 63.49, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3ccccc3Br)nn2)CC1
InChIKey: GMESCQZKCAQSRQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 512.5, ALogP 4.16, HBA 7, HBD 0, PSA 63.49, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3ccc(O)cc3)nn2)CC1
InChIKey: RJEZSNGDMYOZMR-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 70700 nM (pChEMBL 4.150000095367432)
Descriptors: MW 449.6, ALogP 3.1, HBA 8, HBD 1, PSA 83.72, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3ccccc3O)nn2)CC1
InChIKey: DAPOKJKWBFOCJM-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 69200 nM (pChEMBL 4.159999847412109)
Descriptors: MW 449.6, ALogP 3.1, HBA 8, HBD 1, PSA 83.72, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3cccc(O)c3)nn2)CC1
InChIKey: YHZSPCRPRRGNEB-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 77100 nM (pChEMBL 4.110000133514404)
Descriptors: MW 449.6, ALogP 3.1, HBA 8, HBD 1, PSA 83.72, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3ccc(O)cc3O)nn2)CC1
InChIKey: VPLCTYGZIHXJNH-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 81300 nM (pChEMBL 4.090000152587891)
Descriptors: MW 465.6, ALogP 2.81, HBA 9, HBD 2, PSA 103.95, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3c(F)cccc3F)nn2)CC1
InChIKey: AENZEKNZUBXLLB-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 51200 nM (pChEMBL 4.289999961853027)
Descriptors: MW 469.58, ALogP 3.68, HBA 7, HBD 0, PSA 63.49, QED 0.63
Compound (SMILES): Cc1ccc(Cn2cc(CSC(=S)N3CCN(CCO)CC3)nn2)cc1
InChIKey: GVOKJIGEMPBQRV-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 83400 nM (pChEMBL 4.079999923706055)
Descriptors: MW 391.57, ALogP 1.76, HBA 7, HBD 1, PSA 57.42, QED 0.75
Compound (SMILES): Cc1ccc(Cn2cc(CSC(=S)N3CCN(c4ccccc4)CC3)nn2)cc1
InChIKey: ZRAZRQHZKCLZFV-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 423.61, ALogP 3.98, HBA 6, HBD 0, PSA 37.19, QED 0.58
Compound (SMILES): Cc1ccc(Cn2cc(CSC(=S)N3CCN(c4ncccn4)CC3)nn2)cc1
InChIKey: FCCNNRHAXBQTTC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 425.59, ALogP 2.77, HBA 8, HBD 0, PSA 62.97, QED 0.58
Compound (SMILES): Fc1ccccc1Cn1cc(CSC(=S)N2CCN(c3ncccn3)CC2)nn1
InChIKey: XIFGEEBASLYKLS-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 39800 nM (pChEMBL 4.400000095367432)
Descriptors: MW 429.55, ALogP 2.6, HBA 8, HBD 0, PSA 62.97, QED 0.57
Compound (SMILES): Fc1ccc(Cn2cc(CSC(=S)N3CCN(c4ncccn4)CC3)nn2)cc1
InChIKey: FYQXMTUDGGQDRO-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 43900 nM (pChEMBL 4.360000133514404)
Descriptors: MW 429.55, ALogP 2.6, HBA 8, HBD 0, PSA 62.97, QED 0.57
Compound (SMILES): Cc1ccc(Cn2cc(CSC(=S)N3CCN(S(C)(=O)=O)CC3)nn2)cc1
InChIKey: VOVCCTWKKUDEGJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 425.61, ALogP 1.73, HBA 7, HBD 0, PSA 71.33, QED 0.68
Compound (SMILES): CS(=O)(=O)N1CCN(C(=S)SCc2cn(Cc3ccccc3F)nn2)CC1
InChIKey: ZVSCNLIQPZKSFR-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 45700 nM (pChEMBL 4.340000152587891)
Descriptors: MW 429.57, ALogP 1.56, HBA 7, HBD 0, PSA 71.33, QED 0.67
Compound (SMILES): CS(=O)(=O)N1CCN(C(=S)SCc2cn(Cc3ccc(F)cc3)nn2)CC1
InChIKey: OPSFJFHAFAOANF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 55100 nM (pChEMBL 4.260000228881836)
Descriptors: MW 429.57, ALogP 1.56, HBA 7, HBD 0, PSA 71.33, QED 0.67
Compound (SMILES): FC(F)(F)c1ccc(Cn2cc(CSC(=S)N3CCNCC3)nn2)cc1
InChIKey: YVJDGLNNWCBKTK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 87400 nM (pChEMBL 4.059999942779541)
Descriptors: MW 401.48, ALogP 2.77, HBA 6, HBD 1, PSA 45.98, QED 0.8
Compound (SMILES): CCOC(=O)N1CCN(C(=S)SCc2cn(Cc3ccc(C)cc3)nn2)CC1
InChIKey: OZRJPRDZSGRZRX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 419.58, ALogP 2.93, HBA 7, HBD 0, PSA 63.49, QED 0.69
Compound (SMILES): Cc1ccc(Cn2cc(CSC(=S)N3CCN(C(=O)OC(C)C)CC3)nn2)cc1
InChIKey: SLZQTABPQSVMEP-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 433.6, ALogP 3.32, HBA 7, HBD 0, PSA 63.49, QED 0.67
Compound (SMILES): CC(=O)N1CCN(C(=S)SCc2cn(Cc3ccccc3F)nn2)CC1
InChIKey: NSEJHSOIBOFXAC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 393.51, ALogP 2.15, HBA 6, HBD 0, PSA 54.26, QED 0.74
Compound (SMILES): CC(=O)N1CCN(C(=S)SCc2cn(Cc3ccc(F)cc3)nn2)CC1
InChIKey: BAHLEDGQBYOOLQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 47100 nM (pChEMBL 4.329999923706055)
Descriptors: MW 393.51, ALogP 2.15, HBA 6, HBD 0, PSA 54.26, QED 0.74
Compound (SMILES): CC(=O)N1CCN(C(=S)SCc2cn(Cc3ccc(C)cc3)nn2)CC1
InChIKey: GBRIUXUSCQCNFY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.55, ALogP 2.32, HBA 6, HBD 0, PSA 54.26, QED 0.75
Compound (SMILES): O=[N+]([O-])c1ccc(NC(P(=O)(O)O)P(=O)(O)O)cc1
InChIKey: HTWBLJFKBSZUAN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 312.11, ALogP 0.65, HBA 5, HBD 5, PSA 170.23, QED 0.3
Compound (SMILES): O=P(O)(O)C(Nc1ccc(Cl)cc1)P(=O)(O)O
InChIKey: PPOZCMYPJMEBPT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.56, ALogP 1.39, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): O=P(O)(O)C(Nc1ccccc1)P(=O)(O)O
InChIKey: XVNZXEWQQDCZSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.11, ALogP 0.74, HBA 3, HBD 5, PSA 127.09, QED 0.51
Compound (SMILES): O=P(O)(O)C(Nc1ccc(F)cc1)P(=O)(O)O
InChIKey: CXOBNZQSLVRTMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.1, ALogP 0.88, HBA 3, HBD 5, PSA 127.09, QED 0.52
Compound (SMILES): O=C(Nc1nc(C(F)F)cs1)c1cc(F)cc(Oc2cncnc2)c1
InChIKey: SIHGQEFXKAKJNH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 366.32, ALogP 4.05, HBA 6, HBD 1, PSA 77, QED 0.74
Compound (SMILES): O=C(Nc1nc(C(F)(F)F)cs1)c1cc(F)cc(Oc2cncnc2)c1
InChIKey: QFGZDSNEPZPSFG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 384.31, ALogP 4.14, HBA 6, HBD 1, PSA 77, QED 0.68
Compound (SMILES): CCCc1csc(NC(=O)c2cc(Cl)cc(Oc3cncnc3)c2)n1
InChIKey: HAUVOMIPSJIHDS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 374.85, ALogP 4.58, HBA 6, HBD 1, PSA 77, QED 0.68
Compound (SMILES): Cc1nc(NC(=O)c2cc(Cl)cc(Oc3cncnc3)c2)sc1F
InChIKey: JSXSIONECLGBMY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 364.79, ALogP 4.08, HBA 6, HBD 1, PSA 77, QED 0.75
Compound (SMILES): O=C(Nc1nc(CF)cs1)c1cc(Cl)cc(Oc2cncnc2)c1
InChIKey: LZVLEJKOSAWKJZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 364.79, ALogP 4.1, HBA 6, HBD 1, PSA 77, QED 0.74
Compound (SMILES): O=C(Nc1nc(C(F)F)cs1)c1cc(Cl)cc(Oc2cncnc2)c1
InChIKey: RHBKFPUYOPACQF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 382.78, ALogP 4.57, HBA 6, HBD 1, PSA 77, QED 0.7
Compound (SMILES): O=C(Nc1nc(C(F)(F)F)cs1)c1cc(Cl)cc(Oc2cncnc2)c1
InChIKey: IFMDONYDLPCROE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 400.77, ALogP 4.65, HBA 6, HBD 1, PSA 77, QED 0.69