lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)C(F)(F)C(=O)NCCC(=O)O)[C@@H](C)O
InChIKey: HSNZQPZGLHSZHV-UNIYACPOSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum serine protease subtilisin-like protease 1by fluorimetric assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 693.75, ALogP -2.18, HBA 10, HBD 9, PSA 275.22, QED 0.04
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1cccc(Cl)c1Cl)nn2C
InChIKey: FGPPFAATTBSUFK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in CHO cell membranes by [35S]-GTPgammaS radioligand competition assay
Measurement: IC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 386.26, ALogP 3.69, HBA 5, HBD 1, PSA 73.22, QED 0.74
Compound (SMILES): COc1cc2[nH]c(=O)[nH]c2cc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: RQWNFNYBAAPHTG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in CHO cell membranes by [35S]-GTPgammaS radioligand competition assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 388.23, ALogP 2.97, HBA 4, HBD 3, PSA 104.05, QED 0.64
Compound (SMILES): COc1cc2c(cc1NS(=O)(=O)c1cccc(Cl)c1Cl)[nH]c(=O)n2C
InChIKey: QXMHYDRJALDQHP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in CHO cell membranes by [35S]-GTPgammaS radioligand competition assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 402.26, ALogP 2.98, HBA 5, HBD 2, PSA 93.19, QED 0.7
Compound (SMILES): COc1cc2[nH]c(=O)n(C)c2cc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: GSOJBSUDYOOTBR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in CHO cell membranes by [35S]-GTPgammaS radioligand competition assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.26, ALogP 2.98, HBA 5, HBD 2, PSA 93.19, QED 0.7
Compound (SMILES): COc1cc2c(cc1NS(=O)(=O)c1cccc(Cl)c1Cl)n(C)c(=O)n2C
InChIKey: RTAFOJSIAMCXTI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in CHO cell membranes by [35S]-GTPgammaS radioligand competition assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 416.29, ALogP 2.99, HBA 6, HBD 1, PSA 82.33, QED 0.71
Compound (SMILES): COc1cc2c(cc1NS(=O)(=O)c1cccc(Cl)c1Cl)[nH]c(=O)n2CC(N)=O
InChIKey: RTKXXPLKGGWMEF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in CHO cell membranes by [35S]-GTPgammaS radioligand competition assay
Measurement: IC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 445.28, ALogP 1.93, HBA 6, HBD 3, PSA 136.28, QED 0.53
Compound (SMILES): COc1cc2[nH]c(=O)n(CC(N)=O)c2cc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: YUZGLBMXNPELSU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in CHO cell membranes by [35S]-GTPgammaS radioligand competition assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 445.28, ALogP 1.93, HBA 6, HBD 3, PSA 136.28, QED 0.53
Compound (SMILES): COc1cc2c(cc1NS(=O)(=O)c1cccc(Cl)c1Cl)[nH]c(=O)n2C(C)C
InChIKey: WBDQWOOWNCTXGC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in CHO cell membranes by [35S]-GTPgammaS radioligand competition assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 430.31, ALogP 4.03, HBA 5, HBD 2, PSA 93.19, QED 0.64
Compound (SMILES): COc1cc2c(cc1NS(=O)(=O)c1cccc(Cl)c1Cl)[nH]c(=O)n2C1COC1
InChIKey: CXYNNGVMXXERRL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in CHO cell membranes by [35S]-GTPgammaS radioligand competition assay
Measurement: IC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 444.3, ALogP 3.02, HBA 6, HBD 2, PSA 102.42, QED 0.63
Compound (SMILES): CCCn1c(=O)[nH]c2cc(NS(=O)(=O)c3cccc(Cl)c3Cl)c(OC)cc21
InChIKey: QNHDRILHIGVZDC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in CHO cell membranes by [35S]-GTPgammaS radioligand competition assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 430.31, ALogP 3.86, HBA 5, HBD 2, PSA 93.19, QED 0.62
Compound (SMILES): COc1cc2c(cc1NS(=O)(=O)c1cccc(Cl)c1Cl)[nH]c(=O)n2CCN(C)C
InChIKey: CGTRKNMCQHXJSM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in CHO cell membranes by [35S]-GTPgammaS radioligand competition assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 459.36, ALogP 3.01, HBA 6, HBD 2, PSA 96.43, QED 0.57
Compound (SMILES): COc1cc2c(cc1NS(=O)(=O)c1cccc(Cl)c1Cl)[nH]c(=O)n2C(CO)CO
InChIKey: SLRBDYYHLWNXHF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in CHO cell membranes by [35S]-GTPgammaS radioligand competition assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 462.31, ALogP 1.97, HBA 7, HBD 4, PSA 133.65, QED 0.42
Compound (SMILES): COc1cc2c(cc1NS(=O)(=O)c1cccc(Cl)c1Cl)[nH]c(=O)n2C1CNC1
InChIKey: VHZJKZRRBVRIEZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in CHO cell membranes by [35S]-GTPgammaS radioligand competition assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 443.31, ALogP 2.59, HBA 6, HBD 3, PSA 105.22, QED 0.56
Compound (SMILES): COc1cc2c(cc1NS(=O)(=O)c1cccc(Cl)c1Cl)[nH]c(=O)n2C1CN(C(C)=O)C1
InChIKey: DTXHONUTWZTYJE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in CHO cell membranes by [35S]-GTPgammaS radioligand competition assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 485.35, ALogP 2.85, HBA 6, HBD 2, PSA 113.5, QED 0.58
Compound (SMILES): COc1cc2[nH]c(=O)[nH]c2nc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: LAHSJYDEGNXQHI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in CHO cell membranes by [35S]-GTPgammaS radioligand competition assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 389.22, ALogP 2.37, HBA 5, HBD 3, PSA 116.94, QED 0.63
Compound (SMILES): COc1nc2[nH]c(=O)[nH]c2cc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: QSVQNPOYGWSGNM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in CHO cell membranes by [35S]-GTPgammaS radioligand competition assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 389.22, ALogP 2.37, HBA 5, HBD 3, PSA 116.94, QED 0.63
Compound (SMILES): COc1nc2[nH]c(=O)[nH]c2nc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: ZIMOCUQTEPBIOO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in CHO cell membranes by [35S]-GTPgammaS radioligand competition assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 390.21, ALogP 1.76, HBA 6, HBD 3, PSA 129.83, QED 0.62
Compound (SMILES): Cc1cccc(NNS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: NPMKLJOJVTWKPA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli using N-formylkynurenine as substrate incubated for 1 hr prior to NaOH addition measured after 4 hrs by spectrophotometry
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 340.43, ALogP 1.7, HBA 5, HBD 2, PSA 92.34, QED 0.81
Compound (SMILES): Cc1cccc(NNS(=O)(=O)c2ccc(C#N)cc2)c1
InChIKey: CFNBOFMVTNMRCH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli using N-formylkynurenine as substrate incubated for 1 hr prior to NaOH addition measured after 4 hrs by spectrophotometry
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 287.34, ALogP 2.17, HBA 4, HBD 2, PSA 81.99, QED 0.84
Compound (SMILES): Cc1cccc(NNS(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c1
InChIKey: RGOWDMHNPUZZHW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli using N-formylkynurenine as substrate incubated for 1 hr prior to NaOH addition measured after 4 hrs by spectrophotometry
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 423.42, ALogP 4.51, HBA 5, HBD 2, PSA 80.32, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNc2ccccc2)cc1
InChIKey: SFKQPNMGDSQORZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli using N-formylkynurenine as substrate incubated for 1 hr prior to NaOH addition measured after 4 hrs by spectrophotometry
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 305.36, ALogP 1.95, HBA 4, HBD 3, PSA 87.3, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNc2ccc(C)cc2)cc1
InChIKey: MRYZJTBCWQWLBP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli using N-formylkynurenine as substrate incubated for 1 hr prior to NaOH addition measured after 4 hrs by spectrophotometry
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 319.39, ALogP 2.26, HBA 4, HBD 3, PSA 87.3, QED 0.74
Compound (SMILES): COc1ccc(NNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
InChIKey: XQBPLHDYONJVBX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli using N-formylkynurenine as substrate incubated for 1 hr prior to NaOH addition measured after 4 hrs by spectrophotometry
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 335.39, ALogP 1.96, HBA 5, HBD 3, PSA 96.53, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNc2ccc(C#N)cc2)cc1
InChIKey: JGUNPORTVFLWLK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells after 24 hrs by spectrophotometry
Measurement: EC50 = 1393 nM (pChEMBL 5.860000133514404)
Descriptors: MW 330.37, ALogP 1.82, HBA 5, HBD 3, PSA 111.09, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: CYJCRDHGXBEJHL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli using N-formylkynurenine as substrate incubated for 1 hr prior to NaOH addition measured after 4 hrs by spectrophotometry
Measurement: IC50 = 2475 nM (pChEMBL 5.610000133514404)
Descriptors: MW 384.44, ALogP 0.6, HBA 6, HBD 4, PSA 147.46, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNc2ccc(C(F)(F)F)cc2)cc1
InChIKey: SIHGQXZVZBAKAC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells after 24 hrs by spectrophotometry
Measurement: EC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 373.36, ALogP 2.97, HBA 4, HBD 3, PSA 87.3, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNc2ccc(F)cc2)cc1
InChIKey: HZXFIBLTQZFSDF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli using N-formylkynurenine as substrate incubated for 1 hr prior to NaOH addition measured after 4 hrs by spectrophotometry
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 323.35, ALogP 2.09, HBA 4, HBD 3, PSA 87.3, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNc2ccc(Cl)cc2)cc1
InChIKey: SHCHZTCQOIXJKI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells after 24 hrs by spectrophotometry
Measurement: EC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 339.8, ALogP 2.6, HBA 4, HBD 3, PSA 87.3, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNc2ccc(Br)cc2)cc1
InChIKey: DLOSSOASAIISHQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells after 24 hrs by spectrophotometry
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 384.26, ALogP 2.71, HBA 4, HBD 3, PSA 87.3, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNc2cccc(F)c2)cc1
InChIKey: FBIKKEGAUKWNCW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli using N-formylkynurenine as substrate incubated for 1 hr prior to NaOH addition measured after 4 hrs by spectrophotometry
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 323.35, ALogP 2.09, HBA 4, HBD 3, PSA 87.3, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNc2cccc(Br)c2)cc1
InChIKey: KAUXONHHBVMJGN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli using N-formylkynurenine as substrate incubated for 1 hr prior to NaOH addition measured after 4 hrs by spectrophotometry
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 384.26, ALogP 2.71, HBA 4, HBD 3, PSA 87.3, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNc2ccc(F)c(Br)c2)cc1
InChIKey: XTBMEQBOUUPJHJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli using N-formylkynurenine as substrate incubated for 1 hr prior to NaOH addition measured after 4 hrs by spectrophotometry
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 402.25, ALogP 2.85, HBA 4, HBD 3, PSA 87.3, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNc2ccc(F)c(Cl)c2)cc1
InChIKey: IQYRSDPKKQXLHW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli using N-formylkynurenine as substrate incubated for 1 hr prior to NaOH addition measured after 4 hrs by spectrophotometry
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 357.79, ALogP 2.74, HBA 4, HBD 3, PSA 87.3, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNc2ccc(Br)c(F)c2)cc1
InChIKey: AWXCTQPLYRKQAR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells after 24 hrs by spectrophotometry
Measurement: EC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 402.25, ALogP 2.85, HBA 4, HBD 3, PSA 87.3, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNc2ccc(Br)c(C)c2)cc1
InChIKey: JWGWRQGEMMHMSO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli using N-formylkynurenine as substrate incubated for 1 hr prior to NaOH addition measured after 4 hrs by spectrophotometry
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 398.28, ALogP 3.02, HBA 4, HBD 3, PSA 87.3, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNc2ccc(Cl)c(F)c2)cc1
InChIKey: UFXYZVUFYVFXBA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells after 24 hrs by spectrophotometry
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 357.79, ALogP 2.74, HBA 4, HBD 3, PSA 87.3, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNc2cc(F)cc(F)c2)cc1
InChIKey: UKQLPPSIPRJBHG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli using N-formylkynurenine as substrate incubated for 1 hr prior to NaOH addition measured after 4 hrs by spectrophotometry
Measurement: IC50 = 1746 nM (pChEMBL 5.760000228881836)
Descriptors: MW 341.34, ALogP 2.23, HBA 4, HBD 3, PSA 87.3, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNc2ccc(F)cc2F)cc1
InChIKey: HYIAUSOJPNKYMF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli using N-formylkynurenine as substrate incubated for 1 hr prior to NaOH addition measured after 4 hrs by spectrophotometry
Measurement: IC50 = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 341.34, ALogP 2.23, HBA 4, HBD 3, PSA 87.3, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNc2ccc(Cl)c(Cl)c2)cc1
InChIKey: CZICMPCJNHRDMN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli using N-formylkynurenine as substrate incubated for 1 hr prior to NaOH addition measured after 4 hrs by spectrophotometry
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 374.25, ALogP 3.26, HBA 4, HBD 3, PSA 87.3, QED 0.7
Compound (SMILES): C=CCc1cc(/C=C2\SC(=O)N(CC=C(C)C)C2=O)c(OC)cc1O
InChIKey: XIMTVGYRONMPLO-YVLHZVERSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP substrate at 37 degC measured after 30 mins
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 359.45, ALogP 4.13, HBA 5, HBD 1, PSA 66.84, QED 0.61
Compound (SMILES): C=CCc1cc(/C=C2\SC(=O)N(CCCC)C2=O)c(OC)cc1O
InChIKey: GACCXYCHWHQTSU-YBEGLDIGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP substrate at 37 degC measured after 30 mins
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 347.44, ALogP 3.97, HBA 5, HBD 1, PSA 66.84, QED 0.6
Compound (SMILES): C=CCc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)c(OC)cc1O
InChIKey: BJEPUFBPADJOIK-ODLFYWEKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP substrate at 37 degC measured after 30 mins
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 381.45, ALogP 4.37, HBA 5, HBD 1, PSA 66.84, QED 0.59
Compound (SMILES): C=CCc1cc(/C=C2\SC(=O)NC2=O)c(OC)cc1O
InChIKey: QHWNCMRMPMZNKT-SDQBBNPISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP substrate at 37 degC measured after 30 mins
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 291.33, ALogP 2.45, HBA 5, HBD 2, PSA 75.63, QED 0.66
Compound (SMILES): O=C1CCS[C@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H](CO)N12
InChIKey: RVPBQMPBKKAUBW-DTLACOODSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase after 1 hr by ELISA plate reader analysis
Measurement: IC50 = 12880 nM (pChEMBL 4.889999866485596)
Descriptors: MW 249.29, ALogP -2.26, HBA 6, HBD 4, PSA 101.23, QED 0.42
Compound (SMILES): O=C1c2ccccc2S[C@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H](CO)N12
InChIKey: RZDAPPSQQVAYNK-NTGGNFCOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase after 1 hr by ELISA plate reader analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 297.33, ALogP -0.98, HBA 6, HBD 4, PSA 101.23, QED 0.53
Compound (SMILES): O=C1c2cccnc2S[C@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H](CO)N12
InChIKey: CUICHRZFNJIZLL-WZQRHETMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase after 1 hr by ELISA plate reader analysis
Measurement: IC50 = 31370 nM (pChEMBL 4.5)
Descriptors: MW 298.32, ALogP -1.59, HBA 7, HBD 4, PSA 114.12, QED 0.49
Compound (SMILES): O=C1CCS[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N12
InChIKey: RVPBQMPBKKAUBW-RZNRLUQXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase after 1 hr by ELISA plate reader analysis
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 249.29, ALogP -2.26, HBA 6, HBD 4, PSA 101.23, QED 0.42
Compound (SMILES): O=C1c2cccnc2S[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N12
InChIKey: CUICHRZFNJIZLL-DXJNRASMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase after 1 hr by ELISA plate reader analysis
Measurement: IC50 = 53820 nM (pChEMBL 4.269999980926514)
Descriptors: MW 298.32, ALogP -1.59, HBA 7, HBD 4, PSA 114.12, QED 0.49
Compound (SMILES): O=C1CCS[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H](CO)N12
InChIKey: RVPBQMPBKKAUBW-GFBSKYMVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase after 1 hr by ELISA plate reader analysis
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 249.29, ALogP -2.26, HBA 6, HBD 4, PSA 101.23, QED 0.42
Compound (SMILES): O=C1c2ccccc2S[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H](CO)N12
InChIKey: RZDAPPSQQVAYNK-HIEHBEHPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase after 1 hr by ELISA plate reader analysis
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 297.33, ALogP -0.98, HBA 6, HBD 4, PSA 101.23, QED 0.53
Compound (SMILES): O=C1c2cccnc2S[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H](CO)N12
InChIKey: CUICHRZFNJIZLL-YVMHYEQRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase after 1 hr by ELISA plate reader analysis
Measurement: IC50 = 26820 nM (pChEMBL 4.570000171661377)
Descriptors: MW 298.32, ALogP -1.59, HBA 7, HBD 4, PSA 114.12, QED 0.49
Compound (SMILES): O=C1c2ccccc2S[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N12
InChIKey: RZDAPPSQQVAYNK-RKTSIZJPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase after 1 hr by ELISA plate reader analysis
Measurement: IC50 = 19720 nM (pChEMBL 4.710000038146973)
Descriptors: MW 297.33, ALogP -0.98, HBA 6, HBD 4, PSA 101.23, QED 0.53
Compound (SMILES): O=C(c1ccccc1O)c1cc(-c2ccccc2)ccc1O
InChIKey: WBDOHKCDPBLZOB-UHFFFAOYSA-N
Target: Glutathione S-transferase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08263
Assay: Inhibition of human GSTA1 activity assessed as conjugation between CDNB and GSH
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 290.32, ALogP 4, HBA 3, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): O=C(NN=C(c1ccccc1O)c1ccccc1O)c1ccccc1
InChIKey: MVJBEPLPPOMRIL-UHFFFAOYSA-N
Target: Glutathione S-transferase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08263
Assay: Inhibition of human GSTA1 activity assessed as conjugation between CDNB and GSH
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 332.36, ALogP 3.28, HBA 4, HBD 3, PSA 81.92, QED 0.51
Compound (SMILES): O=C(c1ccccc1O)c1cc(Br)ccc1O
InChIKey: PMWHELZQDIMHBK-UHFFFAOYSA-N
Target: Glutathione S-transferase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08263
Assay: Inhibition of human GSTA1 activity assessed as conjugation between CDNB and GSH
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 293.12, ALogP 3.09, HBA 3, HBD 2, PSA 57.53, QED 0.84
Compound (SMILES): CC(=O)N/N=C(/c1ccccc1O)c1cc(Br)ccc1O
InChIKey: DMQSEOCYTDGKGA-SDXDJHTJSA-N
Target: Glutathione S-transferase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08263
Assay: Inhibition of human GSTA1 activity assessed as conjugation between CDNB and GSH
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 349.18, ALogP 2.75, HBA 4, HBD 3, PSA 81.92, QED 0.59
Compound (SMILES): N=C1NC(=O)[C@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)S1
InChIKey: UADFNVXVJZELQM-UXDJRKLDSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b at pH 6.8 assessed as inorganic phosphate release
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 264.26, ALogP -3.05, HBA 8, HBD 6, PSA 143.1, QED 0.3
Compound (SMILES): O=C(/N=C1/NC(=O)[C@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)S1)c1ccccc1
InChIKey: FROKMWINLHSJAI-XKJBLICVSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b at pH 6.8 assessed as inorganic phosphate release
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 368.37, ALogP -1.78, HBA 8, HBD 5, PSA 148.68, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)/N=C2/NC(=O)[C@]3(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)S2)cc1
InChIKey: QXBIXBDKPICVQG-KEBCXIEDSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b at pH 6.8 assessed as inorganic phosphate release
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 382.39, ALogP -1.48, HBA 8, HBD 5, PSA 148.68, QED 0.42
Compound (SMILES): O=C(/N=C1/NC(=O)[C@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)S1)c1cccc2ccccc12
InChIKey: UVSATTPGCONCTF-ULPMNANESA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b at pH 6.8 assessed as inorganic phosphate release
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 418.43, ALogP -0.63, HBA 8, HBD 5, PSA 148.68, QED 0.43
Compound (SMILES): O=C(/N=C1/NC(=O)[C@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)S1)c1ccc2ccccc2c1
InChIKey: YJXSIZXIPBKFHB-ULPMNANESA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b at pH 6.8 assessed as inorganic phosphate release
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 418.43, ALogP -0.63, HBA 8, HBD 5, PSA 148.68, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=C2/NC(=O)[C@]3(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)S2)cc1
InChIKey: QGDPGWZAMXXRGM-BJIWRROBSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b at pH 6.8 assessed as inorganic phosphate release
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 418.45, ALogP -1.93, HBA 9, HBD 5, PSA 165.75, QED 0.38
Compound (SMILES): O=C1N/C(=N/S(=O)(=O)c2cccc3ccccc23)S[C@@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
InChIKey: QAMHOLOWAHOZLN-BWOYXGKQSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b at pH 6.8 assessed as inorganic phosphate release
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 454.48, ALogP -1.08, HBA 9, HBD 5, PSA 165.75, QED 0.39
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NC)cc1
InChIKey: OMFMVJIFYJSQOU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 298.41, ALogP 1.86, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1
InChIKey: SNSNLYSCMWMQKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 366.53, ALogP 3.56, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2C)cc1
InChIKey: VUYLXSIKSNZOAD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 380.55, ALogP 3.81, HBA 3, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCCN2CCOCC2)cc1
InChIKey: KFMAJMBHFFUEFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 397.54, ALogP 1.56, HBA 5, HBD 1, PSA 78.95, QED 0.65
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2)cc1
InChIKey: VVYMBKMZCNOTEC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 360.48, ALogP 3.75, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccccn2)cc1
InChIKey: HOEQKFRDLOUDDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 361.47, ALogP 3.14, HBA 4, HBD 1, PSA 79.37, QED 0.78
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1)c1ccncc1
InChIKey: FDFDWHTXHDGTDI-OVCLIPMQSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Competitive inhibition of bovine xanthine oxidase using varying levels of xanthine as substrate preincubated for 10 mins followed by substrate addition measured for 15 mins by Lineweaver-Burk plot/Dixon plot analysis
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 257.25, ALogP 1.26, HBA 5, HBD 3, PSA 94.81, QED 0.44
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNc2cc(Cl)cc(Cl)c2)cc1
InChIKey: NIBGCIAABYMHBE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli using N-formylkynurenine as substrate incubated for 1 hr prior to NaOH addition measured after 4 hrs by spectrophotometry
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 374.25, ALogP 3.26, HBA 4, HBD 3, PSA 87.3, QED 0.7
Compound (SMILES): O=S(=O)(NNc1ccc(Br)cc1)c1ccccc1
InChIKey: RKBFGGAELMSVGA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells after 24 hrs by spectrophotometry
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 327.2, ALogP 2.75, HBA 3, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): O=S(=O)(NNc1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: WWYQFUUHPILXKG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli using N-formylkynurenine as substrate incubated for 1 hr prior to NaOH addition measured after 4 hrs by spectrophotometry
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 406.1, ALogP 3.52, HBA 3, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)NNc2ccc(Br)cc2)cc1
InChIKey: IUWXGYUVFSGCGI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells after 24 hrs by spectrophotometry
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 357.23, ALogP 2.76, HBA 4, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): N#Cc1ccc(S(=O)(=O)NNc2ccc(Br)cc2)cc1
InChIKey: ONETXJYFHGFVAI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells after 24 hrs by spectrophotometry
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 352.21, ALogP 2.63, HBA 4, HBD 2, PSA 81.99, QED 0.83
Compound (SMILES): COC(=O)CCc1ccc(S(=O)(=O)NNc2ccc(Br)cc2)cc1
InChIKey: MCQHCDLTXPDSRD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli using N-formylkynurenine as substrate incubated for 1 hr prior to NaOH addition measured after 4 hrs by spectrophotometry
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 413.29, ALogP 2.86, HBA 5, HBD 2, PSA 84.5, QED 0.54
Compound (SMILES): CCCC(=O)Nc1ccc(S(=O)(=O)NNc2ccc(Br)cc2)cc1
InChIKey: OSOZIMKAUGFLIM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli using N-formylkynurenine as substrate incubated for 1 hr prior to NaOH addition measured after 4 hrs by spectrophotometry
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 412.31, ALogP 3.49, HBA 4, HBD 3, PSA 87.3, QED 0.61
Compound (SMILES): O=C(O)CCc1ccc(S(=O)(=O)NNc2ccc(Br)cc2)cc1
InChIKey: QPEULQGQPJSUHK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli using N-formylkynurenine as substrate incubated for 1 hr prior to NaOH addition measured after 4 hrs by spectrophotometry
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 399.27, ALogP 2.77, HBA 4, HBD 3, PSA 95.5, QED 0.62
Compound (SMILES): O=C(O)COc1ccc(S(=O)(=O)NNc2ccc(Br)cc2)cc1
InChIKey: JRANKDFHLDTFGH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli using N-formylkynurenine as substrate incubated for 1 hr prior to NaOH addition measured after 4 hrs by spectrophotometry
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 401.24, ALogP 2.22, HBA 5, HBD 3, PSA 104.73, QED 0.61
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)NNc2ccc(Br)cc2)cc1
InChIKey: XHKFTHFLUUCVDW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli using N-formylkynurenine as substrate incubated for 1 hr prior to NaOH addition measured after 4 hrs by spectrophotometry
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 371.21, ALogP 2.45, HBA 4, HBD 3, PSA 95.5, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NN(C)c2ccc(Br)cc2)cc1
InChIKey: SCTSJKKYCAATBH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli using N-formylkynurenine as substrate incubated for 1 hr prior to NaOH addition measured after 4 hrs by spectrophotometry
Measurement: IC50 = 4055 nM (pChEMBL 5.389999866485596)
Descriptors: MW 398.28, ALogP 2.74, HBA 4, HBD 2, PSA 78.51, QED 0.76
Compound (SMILES): CCCC(C)NS(=O)(=O)c1ccc(C)cc1
InChIKey: ODMWZCBRHGGIGM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of CA-12 (unknown origin) after 15 mins by CO2 hydration assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 241.36, ALogP 2.46, HBA 2, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: SWOITTWWCRUZRI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of CA-12 (unknown origin) after 15 mins by CO2 hydration assay
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 275.33, ALogP 2.69, HBA 3, HBD 1, PSA 63.24, QED 0.87
Compound (SMILES): Cn1c(=O)c(C(C)(NN)Nc2ccccc2)c(O)c2ccccc21
InChIKey: CQVCXTKZKADVPP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 using H-Gly-Pro-para-Nitroanilide as substrate incubated for 20 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 324.38, ALogP 1.99, HBA 6, HBD 4, PSA 92.31, QED 0.33
Compound (SMILES): CCn1c(=O)c(C(C)(NN)Nc2ccc(C)cc2)c(O)c2ccccc21
InChIKey: PXRUCGAFZBTGEV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 using H-Gly-Pro-para-Nitroanilide as substrate incubated for 20 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 352.44, ALogP 2.78, HBA 6, HBD 4, PSA 92.31, QED 0.32
Compound (SMILES): Br.Cc1ccc(=N)n(Cc2cccc(F)c2)c1
InChIKey: RYMOBVDMNAKRGV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 using H-Gly-Pro-para-Nitroanilide as substrate incubated for 20 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 34650 nM (pChEMBL 4.460000038146973)
Descriptors: MW 216.26, ALogP 2.46, HBA 2, HBD 1, PSA 28.78, QED 0.8
Compound (SMILES): N=CC(C(=O)c1ccccc1)c1ccccc1
InChIKey: GYYRCNNQEVBKNR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 using H-Gly-Pro-para-Nitroanilide as substrate incubated for 20 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 223.28, ALogP 3.3, HBA 2, HBD 1, PSA 40.92, QED 0.63
Compound (SMILES): C[C@@H](c1ncncc1F)[C@](O)(Cn1ccnn1)c1ccc(F)cc1F
InChIKey: DDDMLZABRFSWRF-MGPLVRAMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human hepatocytes using testosterone as substrate by HPLC/MS/MS method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 349.32, ALogP 2.18, HBA 6, HBD 1, PSA 76.72, QED 0.76
Compound (SMILES): C[C@@H](c1ncncc1F)[C@](O)(Cn1cnnn1)c1ccc(F)cc1F
InChIKey: ZJDSMAHFPFFPMR-BJOHPYRUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human hepatocytes using testosterone as substrate by HPLC/MS/MS method
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 350.3, ALogP 1.57, HBA 7, HBD 1, PSA 89.61, QED 0.75
Compound (SMILES): C[C@@H](c1ncncc1F)[C@](O)(Cn1ccnc1)c1ccc(F)cc1F
InChIKey: AOTCSTMPIJCZDF-APPDUMDISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human hepatocytes using testosterone as substrate by HPLC/MS/MS method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 348.33, ALogP 2.78, HBA 5, HBD 1, PSA 63.83, QED 0.77
Compound (SMILES): C[C@@H](c1ncncc1F)[C@](O)(Cn1ncnn1)c1ccc(F)cc1F
InChIKey: UUTCNLFZEMSWPT-BJOHPYRUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human hepatocytes using testosterone as substrate by HPLC/MS/MS method
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 350.3, ALogP 1.57, HBA 7, HBD 1, PSA 89.61, QED 0.75
Compound (SMILES): CC1(C)CCn2nc(OCc3ccccc3)cc2C1=O
InChIKey: NAZKXYZVTNBTGD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 270.33, ALogP 3.07, HBA 4, HBD 0, PSA 44.12, QED 0.86
Compound (SMILES): O=C1c2cc(OCc3ccccc3)nn2CCC1c1ccc(F)cc1
InChIKey: MJMDGAOVNJPSIR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 336.37, ALogP 3.97, HBA 4, HBD 0, PSA 44.12, QED 0.72
Compound (SMILES): c1ccc(CNC2CCCn3nc(OCc4ccccc4)cc32)cc1
InChIKey: FGUFFVPXTSHUIM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 333.44, ALogP 4.09, HBA 4, HBD 1, PSA 39.08, QED 0.74
Compound (SMILES): O=C1CCCc2nc(COc3ccccc3)sc21
InChIKey: XKTDQENHRXIRMV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 259.33, ALogP 3.24, HBA 4, HBD 0, PSA 39.19, QED 0.85
Compound (SMILES): FC1(F)CCCn2nc(COc3ccccc3)cc21
InChIKey: SNLKWQLCKVFTJP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 264.27, ALogP 3.35, HBA 3, HBD 0, PSA 27.05, QED 0.85
Compound (SMILES): COc1cc(CNC(C)c2ccccc2)cc(Br)c1OCc1ccccc1Cl
InChIKey: GBNFXGVUSNPSHS-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QWJ9
Assay: Inhibition of biotinylated VEGF-A165 from rat recombinant NRP-1 Fc domain
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 460.8, ALogP 6.54, HBA 3, HBD 1, PSA 30.49, QED 0.41
Compound (SMILES): CCOc1cc(CNCc2ccccc2)cc(Cl)c1OCc1ccccc1Cl
InChIKey: WEBMSXRKAAPFGL-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QWJ9
Assay: Inhibition of biotinylated VEGF-A165 from rat recombinant NRP-1 Fc domain
Measurement: Ki = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 416.35, ALogP 6.26, HBA 3, HBD 1, PSA 30.49, QED 0.45
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nncs2)cc1
InChIKey: OJSIBCVIMJNEPU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 368.48, ALogP 2.6, HBA 6, HBD 1, PSA 92.26, QED 0.77
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2cccc(Cl)c2)cc1
InChIKey: ZFVVCDUGNZUROZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 394.92, ALogP 4.4, HBA 3, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: ALEMMLGEOXVXAN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 394.92, ALogP 4.4, HBA 3, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: ZRDFCKONTVQAEC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 405.48, ALogP 3.66, HBA 5, HBD 1, PSA 109.62, QED 0.51
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2[N+](=O)[O-])cc1
InChIKey: YVLKZDGETCKFNH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 405.48, ALogP 3.66, HBA 5, HBD 1, PSA 109.62, QED 0.51
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: UATOAAYTUTXGEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 375.49, ALogP 3.33, HBA 4, HBD 2, PSA 92.5, QED 0.69
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NGNZQSPFQJCBJQ-DWCHZDDLSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of fMLP-induced calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 785.98, ALogP 4.72, HBA 7, HBD 6, PSA 192.03, QED 0.09
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MJBDSSQEKPWUKT-KAVNOODHSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of intracellular calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 709.89, ALogP 3.5, HBA 7, HBD 6, PSA 192.03, QED 0.14
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GGIVJYIFEJQWQT-CWZUQRNKSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of intracellular calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 743.9, ALogP 3.7, HBA 7, HBD 6, PSA 192.03, QED 0.11
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SEXLISKHCUYDGI-KAVNOODHSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of intracellular calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method
Measurement: Kd = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 709.89, ALogP 3.5, HBA 7, HBD 6, PSA 192.03, QED 0.14