lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNCc1cncc(/C=C/c2c[nH]nc2-c2nc(C(F)(F)F)c[nH]2)c1
InChIKey: KQMUZJKDXSIZDM-ONEGZZNKSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.36, ALogP 3.49, HBA 4, HBD 3, PSA 82.28, QED 0.63
Compound (SMILES): CN1CCN(CC(=O)Nc2cccc3c2Cc2c-3n[nH]c2-c2csc(C#CCOc3ccccc3)c2)CC1
InChIKey: OPPRLSONSGULSP-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 523.66, ALogP 4.33, HBA 6, HBD 2, PSA 73.49, QED 0.32
Compound (SMILES): CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: BZXULBWGROURAF-IKNLXHIFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine recombinant COX1 assessed as decrease in formation of PGE2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 45 mins by LC-MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 456.71, ALogP 7.23, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4[C@H]5CC[C@]43CC[C@@H]5O)[C@@H]1CC[C@@H]2O
InChIKey: UVRSJXSWWHQAGL-SMTUCEMLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human recombinant ERalpha expressed in HEK293 cells by transactivation assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 302.46, ALogP 3.67, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4[C@H]5CC[C@]43CC[C@H]5O)[C@@H]1CC[C@@H]2O
InChIKey: UVRSJXSWWHQAGL-QZTVOOIMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human recombinant ERalpha expressed in HEK293 cells by transactivation assay
Measurement: EC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 302.46, ALogP 3.67, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H]5CC[C@@]43CCO5)[C@@H]1CC[C@@H]2O
InChIKey: UVHWUYOWAZPFNN-NPBKEMFKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human recombinant ERalpha expressed in HEK293 cells by transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 302.46, ALogP 4.08, HBA 2, HBD 1, PSA 29.46, QED 0.68
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4[C@@H]5C(=O)CC[C@@]43C[C@H]5O)[C@@H]1CC[C@@H]2O
InChIKey: NOOXMSAWFFPGAB-KVLWCCCJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human recombinant ERalpha expressed in HEK293 cells by transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 316.44, ALogP 2.85, HBA 3, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4[C@@H]5C(=O)CC[C@@]43C[C@@H]5O)[C@@H]1CC[C@@H]2O
InChIKey: NOOXMSAWFFPGAB-WNGLNPKMSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human recombinant ERbeta expressed in HEK293 cells by transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 316.44, ALogP 2.85, HBA 3, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC4C5=CC(=O)CC[C@@]53C[C@H]4O)[C@@H]1CC[C@@H]2O
InChIKey: UUZZJVHPOGIHNG-JYGRZSPBSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human recombinant ERbeta expressed in HEK293 cells by transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 316.44, ALogP 2.85, HBA 3, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H]5CC[C@@]43CC(=O)O5)[C@@H]1CC[C@@H]2O
InChIKey: OWEPYNBKZRBVME-JYLNUJPASA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human recombinant ERbeta expressed in HEK293 cells by transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 316.44, ALogP 3.61, HBA 3, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4[C@H]5CC[C@]43CCC5=O)[C@@H]1CC[C@@H]2O
InChIKey: PFBVJMDFINYAJU-GXPUXGCPSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human recombinant ERbeta expressed in HEK293 cells by transactivation assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 300.44, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(NS(=O)(=O)c2ccccc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: DCONMFFSKIZACM-BOKRKPFNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in SF9 cells
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 462.55, ALogP 1.56, HBA 5, HBD 2, PSA 112.81, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccc([C@H](C(=O)N(C)C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: VWNSRUIIDNVZPN-OVXWWNFRSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 after 15 mins by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.6, ALogP 1.89, HBA 5, HBD 1, PSA 104.02, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)N(C)c2ccc([C@H](C(=O)N(C)C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: FULZQLOXVUCLHA-QOXGANSBSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 after 15 mins by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.55, ALogP 2.34, HBA 4, HBD 1, PSA 86.95, QED 0.73
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(N(C)C(=O)c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: KEMZMVSLNSKJNB-PSLBYKFTSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 after 15 mins by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.51, ALogP 2.17, HBA 4, HBD 1, PSA 86.95, QED 0.72
Compound (SMILES): C[C@@H](c1ccc(N(C)C(=O)c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: SIMGLNUVLFUZJE-HRFCLUMMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in SF9 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 401.46, ALogP 3.1, HBA 3, HBD 1, PSA 66.64, QED 0.84
Compound (SMILES): CC(=O)Nc1ccc([C@H](C(=O)N(C)C)[C@H](N)C(=O)N2CC[C@H](F)C2)cc1.O=C(O)C(F)(F)F
InChIKey: GESQYJAAULOVER-GEUPQXMHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in SF9 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 364.42, ALogP 0.71, HBA 4, HBD 2, PSA 95.74, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)cc1.O=C(O)C(F)(F)F
InChIKey: IXRVDPVECAMYGS-YGXWFPJOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP expressed in SF9 cells
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 307.37, ALogP 1.65, HBA 3, HBD 2, PSA 75.43, QED 0.89
Compound (SMILES): CC(=O)N(C)c1ccc([C@H](C(=O)N(C)C)[C@H](N)C(=O)N2CC[C@H](F)C2)cc1.O=C(O)C(F)(F)F
InChIKey: DINMLGRFKXWTOX-BDURURIASA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 after 15 mins by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.45, ALogP 0.74, HBA 4, HBD 1, PSA 86.95, QED 0.82
Compound (SMILES): CC(=O)N(C)c1ccc([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)cc1.O=C(O)C(F)(F)F
InChIKey: MRYZFDCGUDMFIO-PKODKHHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in SF9 cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 321.4, ALogP 1.67, HBA 3, HBD 1, PSA 66.64, QED 0.92
Compound (SMILES): Cl.N[C@H](C(=O)N1CC[C@H](F)C1)C1CCC(NS(=O)(=O)c2ccc(F)cc2F)CC1
InChIKey: AHSLUCGXSOQBKT-MEASGTRMSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 after 15 mins by continuous fluorescent assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 419.47, ALogP 1.7, HBA 4, HBD 2, PSA 92.5, QED 0.76
Compound (SMILES): CN(C)C(=O)[C@@H](C1CCC(NS(=O)(=O)c2ccc(F)cc2F)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1.Cl
InChIKey: CTJQEVSYGBFELN-CYCYLAOFSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 after 15 mins by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.58, ALogP 1.4, HBA 5, HBD 2, PSA 112.81, QED 0.58
Compound (SMILES): C[C@@H](C1CCC(NS(=O)(=O)c2ccc(F)cc2F)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1.Cl
InChIKey: SSJWNUXYAWJNSH-OGZDXTKKSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 after 15 mins by continuous fluorescent assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 447.52, ALogP 2.34, HBA 4, HBD 2, PSA 92.5, QED 0.7
Compound (SMILES): CN(C)C(=O)[C@@H](C1CCC(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1.Cl
InChIKey: KJUADZOFIOFFDS-QHFFDDKCSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 after 15 mins by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.59, ALogP 2.02, HBA 6, HBD 2, PSA 122.04, QED 0.48
Compound (SMILES): C[C@@H](C1CCC(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1.Cl
InChIKey: GMMGPZXUOPZPNS-QXYSRPRQSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 after 15 mins by continuous fluorescent assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 495.54, ALogP 2.96, HBA 5, HBD 2, PSA 101.73, QED 0.57
Compound (SMILES): CN(C)C(=O)[C@@H](C1CCC(N(C)C(=O)c2cccc(F)c2)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1.Cl
InChIKey: GCLBQCNQEWDNKF-YBBJJKRYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in SF9 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 464.56, ALogP 2.06, HBA 4, HBD 1, PSA 86.95, QED 0.7
Compound (SMILES): C[C@@H](C1CCC(N(C)C(=O)c2cccc(F)c2)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1.Cl
InChIKey: STEJFOMUMNPOJT-VGHUEMAXSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 after 15 mins by continuous fluorescent assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 407.51, ALogP 2.99, HBA 3, HBD 1, PSA 66.64, QED 0.82
Compound (SMILES): COc1ccc(C(=O)NC2CCC([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)CC2)cc1.Cl
InChIKey: MXQRHRALNYCLAX-WFEVUFNZSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 after 15 mins by continuous fluorescent assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 405.51, ALogP 2.52, HBA 4, HBD 2, PSA 84.66, QED 0.76
Compound (SMILES): COc1ccc(C(=O)N(C)C2CCC([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)CC2)cc1.Cl
InChIKey: FIYXBPHSDDBTIA-UBFWKJJLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 after 15 mins by continuous fluorescent assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 419.54, ALogP 2.86, HBA 4, HBD 1, PSA 75.87, QED 0.77
Compound (SMILES): CC(=O)N(C)C1CCC([C@H](C(=O)N(C)C)[C@H](N)C(=O)N2CC[C@H](F)C2)CC1.Cl
InChIKey: WJFVMOVUOJLPSL-QASVYFJGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in SF9 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 384.5, ALogP 0.63, HBA 4, HBD 1, PSA 86.95, QED 0.75
Compound (SMILES): CC(=O)N(C)C1CCC([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)CC1.Cl
InChIKey: ILKWIICWNCOHIV-AWCXNFNGSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 after 15 mins by continuous fluorescent assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.44, ALogP 1.56, HBA 3, HBD 1, PSA 66.64, QED 0.85
Compound (SMILES): C[C@@H](C1CCC(N(C)C(=O)C2CC2)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1.Cl
InChIKey: DRMUQMMLDVXKGM-YMBIKIKRSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 after 15 mins by continuous fluorescent assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 353.48, ALogP 1.95, HBA 3, HBD 1, PSA 66.64, QED 0.82
Compound (SMILES): O=C(NO)C(c1ccccc1)c1ccccc1
InChIKey: OFSBBVCLWMCGNY-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant N-terminal FLAG-tagged HDAC5 (620-1122) expressed in baculovirus after 10 mins by fluorimetric analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 227.26, ALogP 2.32, HBA 2, HBD 2, PSA 49.33, QED 0.62
Compound (SMILES): O=C(/C=C/c1cccc2ccccc12)NO
InChIKey: AOXOYUCWJCCUDO-CMDGGOBGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 by [3H]acetyl histone peptide assay
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 213.24, ALogP 2.36, HBA 2, HBD 2, PSA 49.33, QED 0.46
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2cc(NC(=O)c3cccc(C(C)C)c3)ccc2C)n1
InChIKey: OPXHUNQHIWEERC-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 autophosphorylation in EA.hy926 cells after 2.5 hrs
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 454.53, ALogP 5.45, HBA 7, HBD 2, PSA 101.92, QED 0.38
Compound (SMILES): CNc1cc(-c2cccnc2Oc2cc(NC(=O)c3cccc(C(C)C)c3)ccc2C)ccn1
InChIKey: VWYXMUBOMREMIL-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 autophosphorylation in EA.hy926 cells after 2.5 hrs
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 452.56, ALogP 6.66, HBA 5, HBD 2, PSA 76.14, QED 0.33
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2cccc(NC(=O)c3cccc(C(C)C)c3)c2)n1
InChIKey: ROJPTCGXRHNIRD-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 autophosphorylation in EA.hy926 cells after 2.5 hrs
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 440.51, ALogP 5.14, HBA 7, HBD 2, PSA 101.92, QED 0.41
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2cc(NC(=O)c3cccc(OC(F)(F)F)c3)ccc2C)n1
InChIKey: CLLIAZGFVKRLRZ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 autophosphorylation in EA.hy926 cells after 2.5 hrs
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 496.45, ALogP 5.23, HBA 8, HBD 2, PSA 111.15, QED 0.36
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2cc(NC(=O)c3cccc(-n4cccc4)c3)ccc2C)n1
InChIKey: DHZLFQDEWDADBD-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 autophosphorylation in EA.hy926 cells after 2.5 hrs
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 477.53, ALogP 5.12, HBA 8, HBD 2, PSA 106.85, QED 0.34
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2cc(NC(=O)c3cccc(OC(F)(F)C(F)F)c3)ccc2C)n1
InChIKey: GHRNBCMJJKMYNR-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 autophosphorylation in EA.hy926 cells after 2.5 hrs
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 528.47, ALogP 5.57, HBA 8, HBD 2, PSA 111.15, QED 0.27
Compound (SMILES): CNc1cc(-c2cccnc2Oc2cc(NC(=O)c3cccc(OC(F)(F)C(F)F)c3)ccc2C)ccn1
InChIKey: BOECRTNECUVVNV-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 autophosphorylation in EA.hy926 cells after 2.5 hrs
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 526.49, ALogP 6.78, HBA 6, HBD 2, PSA 85.37, QED 0.23
Compound (SMILES): CC[C@@H](NC(=O)N1CC(=O)NC[C@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1
InChIKey: ZQCPJAZKZATEMD-HNAYVOBHSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 502.96, ALogP 2.61, HBA 6, HBD 4, PSA 151.06, QED 0.42
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)C[C@H]3NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: GHIFQOQBENAQBR-LJQANCHMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki = 567 nM (pChEMBL 6.25)
Descriptors: MW 404.43, ALogP 2.66, HBA 5, HBD 3, PSA 109.42, QED 0.55
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)CC[C@H]3NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: MKDLVNDURLPYMP-HXUWFJFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 418.45, ALogP 3.05, HBA 5, HBD 3, PSA 109.42, QED 0.51
Compound (SMILES): O=C(O)C(CS)C1CCNCC1
InChIKey: AYOUKDACKXEDFA-UHFFFAOYSA-N
Target: Carboxypeptidase N catalytic chain (SINGLE PROTEIN), Homo sapiens
UniProt: P15169
Assay: Inhibition of human carboxypeptidase N
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 189.28, ALogP 0.62, HBA 3, HBD 3, PSA 49.33, QED 0.57
Compound (SMILES): N=C(N)N1CCCC(C(CS)C(=O)O)C1
InChIKey: HNBJSRXHGCYXNR-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Sus scrofa
UniProt: P09955
Assay: Inhibition of porcine pancreatic carboxypeptidase B
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 231.32, ALogP 0.22, HBA 3, HBD 4, PSA 90.41, QED 0.32
Compound (SMILES): O=C(O)C(CS)C1CCCNC1
InChIKey: ZEKJYPSRDZCIDP-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Sus scrofa
UniProt: P09955
Assay: Inhibition of porcine pancreatic carboxypeptidase B
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 189.28, ALogP 0.62, HBA 3, HBD 3, PSA 49.33, QED 0.57
Compound (SMILES): N=C(N)N1CCC(C(CS)C(=O)O)CC1
InChIKey: NDKUATGVOUGBIH-UHFFFAOYSA-N
Target: Carboxypeptidase N catalytic chain (SINGLE PROTEIN), Homo sapiens
UniProt: P15169
Assay: Inhibition of human carboxypeptidase N
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 231.32, ALogP 0.22, HBA 3, HBD 4, PSA 90.41, QED 0.32
Compound (SMILES): CC(=N)N1CCC(C(CS)C(=O)O)CC1
InChIKey: ODTIDKLOSIANQV-UHFFFAOYSA-N
Target: Carboxypeptidase N catalytic chain (SINGLE PROTEIN), Homo sapiens
UniProt: P15169
Assay: Inhibition of human carboxypeptidase N
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 230.33, ALogP 1.33, HBA 3, HBD 3, PSA 64.39, QED 0.39
Compound (SMILES): NCC(=O)N1CCC(C(CS)C(=O)O)CC1
InChIKey: NPCZDASYWFJQJA-UHFFFAOYSA-N
Target: Carboxypeptidase N catalytic chain (SINGLE PROTEIN), Homo sapiens
UniProt: P15169
Assay: Inhibition of human carboxypeptidase N
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 246.33, ALogP -0.19, HBA 4, HBD 3, PSA 83.63, QED 0.6
Compound (SMILES): N=C(N)Nc1cccc(C(CS)C(=O)O)c1
InChIKey: YHBCRXAIIVZWEW-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated thrombin activatable fibrinolysis inhibitor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 239.3, ALogP 1.09, HBA 3, HBD 5, PSA 99.2, QED 0.31
Compound (SMILES): N=C(N)Nc1ccc(Cl)c(C(CS)C(=O)O)c1
InChIKey: DDXTYELBFUMBFH-UHFFFAOYSA-N
Target: Carboxypeptidase N catalytic chain (SINGLE PROTEIN), Homo sapiens
UniProt: P15169
Assay: Inhibition of human carboxypeptidase N
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 273.75, ALogP 1.74, HBA 3, HBD 5, PSA 99.2, QED 0.33
Compound (SMILES): Nc1cccc(C(CS)C(=O)O)c1
InChIKey: WOYCAJIRNXWVLG-UHFFFAOYSA-N
Target: Carboxypeptidase N catalytic chain (SINGLE PROTEIN), Homo sapiens
UniProt: P15169
Assay: Inhibition of human carboxypeptidase N
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 197.26, ALogP 1.37, HBA 3, HBD 3, PSA 63.32, QED 0.51
Compound (SMILES): N=C(N)c1ccc(C(CS)C(=O)O)cc1
InChIKey: RIFDSZLUNQNXHW-UHFFFAOYSA-N
Target: Carboxypeptidase N catalytic chain (SINGLE PROTEIN), Homo sapiens
UniProt: P15169
Assay: Inhibition of human carboxypeptidase N
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 224.28, ALogP 1.07, HBA 3, HBD 4, PSA 87.17, QED 0.35
Compound (SMILES): O=C(O)C(CS)CC1CCCNC1
InChIKey: XILWRBHKVRYWMD-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Sus scrofa
UniProt: P09955
Assay: Inhibition of porcine pancreatic carboxypeptidase B
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 203.31, ALogP 1.01, HBA 3, HBD 3, PSA 49.33, QED 0.6
Compound (SMILES): O=C(O)C(CS)CC1CCNCC1
InChIKey: ZYVSJXROQJSTDA-UHFFFAOYSA-N
Target: Carboxypeptidase N catalytic chain (SINGLE PROTEIN), Homo sapiens
UniProt: P15169
Assay: Inhibition of human carboxypeptidase N
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 203.31, ALogP 1.01, HBA 3, HBD 3, PSA 49.33, QED 0.6
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N[C@H](C)C(=O)O)c2C#N)cc1
InChIKey: SXFYSRMCZRZBKE-MRXNPFEDSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 455.49, ALogP 5.86, HBA 5, HBD 2, PSA 95.24, QED 0.36
Compound (SMILES): Cc1c(CN(CCc2ccc(Cl)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(F)cc2)n1C
InChIKey: GKXOETCIZGEUHB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 receptor assessed as inhibition of eotaxin-induced eosinophil shape change
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 597.08, ALogP 5.9, HBA 5, HBD 0, PSA 50.48, QED 0.25
Compound (SMILES): Cc1ccccc1Cn1cnnc1-c1cccc(Cl)c1Cl
InChIKey: SVYVANGGEXSFSF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Activity at rat P2X7 receptor expressed in HEK cells assessed as effect on BzATP-induced ethidium uptake
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 318.21, ALogP 4.61, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)CC3NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: GHIFQOQBENAQBR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 404.43, ALogP 2.66, HBA 5, HBD 3, PSA 109.42, QED 0.55
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)C[C@@H]3NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: GHIFQOQBENAQBR-IBGZPJMESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 404.43, ALogP 2.66, HBA 5, HBD 3, PSA 109.42, QED 0.55
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)CC3NC(=O)N(C)C3=O)cc2)c2ccccc2n1
InChIKey: XTOUSIOCVVYRQR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 418.45, ALogP 3, HBA 5, HBD 2, PSA 100.63, QED 0.6
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)CC3C(=O)NC(=O)N3C)cc2)c2ccccc2n1
InChIKey: LGAMIUMXRWOVGN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 418.45, ALogP 3, HBA 5, HBD 2, PSA 100.63, QED 0.6
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC[C@H]3NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: PFPQINANHHJKFH-LJQANCHMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 404.43, ALogP 2.06, HBA 5, HBD 3, PSA 109.42, QED 0.55
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC(C)C3NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: RWKNBRIIHLUCGT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 418.45, ALogP 2.45, HBA 5, HBD 3, PSA 109.42, QED 0.53
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@@H]3CCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: UEOYACNTKVVWRI-HFZDXXHNSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 458.52, ALogP 3.83, HBA 5, HBD 3, PSA 109.42, QED 0.5
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: UEOYACNTKVVWRI-QFQXNSOFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 458.52, ALogP 3.83, HBA 5, HBD 3, PSA 109.42, QED 0.5
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)C[C@H]3CCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: SSOHCNKODIJGFS-XHCCPWGMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 472.55, ALogP 4.22, HBA 5, HBD 3, PSA 109.42, QED 0.47
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)C[C@@H]3CCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: SSOHCNKODIJGFS-UZTOHYMASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 4946 nM (pChEMBL 5.306000232696533)
Descriptors: MW 472.55, ALogP 4.22, HBA 5, HBD 3, PSA 109.42, QED 0.47
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)C[C@H]3CCCC[C@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: SSOHCNKODIJGFS-WINIVTDRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 472.55, ALogP 4.22, HBA 5, HBD 3, PSA 109.42, QED 0.47
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: FXJADKGLMYYRPW-AJTFRIOCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 472.55, ALogP 4.22, HBA 5, HBD 3, PSA 109.42, QED 0.48
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: SXQXJOREJVFQQR-ATIYNZHBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 458.52, ALogP 3.37, HBA 5, HBD 3, PSA 109.42, QED 0.51
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@H]3CCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: SXQXJOREJVFQQR-BKMJKUGQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 458.52, ALogP 3.37, HBA 5, HBD 3, PSA 109.42, QED 0.51
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CCCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: UTQFFMUHRGYGFM-YIXXDRMTSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 472.55, ALogP 3.76, HBA 5, HBD 3, PSA 109.42, QED 0.49
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)CC34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: BNMNXPAFKBDIBX-WIZGVZBGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 545.6, ALogP 3.05, HBA 7, HBD 3, PSA 138.96, QED 0.42
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CNCC34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: CVQRCKDPFUCDTJ-CGHJUBPDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 445.48, ALogP 1.4, HBA 6, HBD 4, PSA 121.45, QED 0.44
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)C(C)C)CC34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: ATCZHZRQAQJGGH-YFIOFSHDSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 515.57, ALogP 2.3, HBA 6, HBD 3, PSA 129.73, QED 0.43
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1ccccc1CCc1ccccc1
InChIKey: XGSWAPNRKGOSKD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human recombinant LXRbeta expressed in HEK293 cells assessed as inhibition of T0901317-induced transcriptional activation by luciferase assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 327.38, ALogP 4.27, HBA 2, HBD 0, PSA 37.38, QED 0.67
Compound (SMILES): C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)cc1
InChIKey: YVXGRBGGZCGCQZ-ZDUSSCGKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 586.01, ALogP 4.64, HBA 6, HBD 1, PSA 114.45, QED 0.4
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1
InChIKey: TUJUZVJICDSNLY-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 404.9, ALogP 3.83, HBA 7, HBD 3, PSA 119, QED 0.45
Compound (SMILES): CSc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1
InChIKey: UVZVWLFSZNPMBS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 416.55, ALogP 3.9, HBA 8, HBD 3, PSA 119, QED 0.32
Compound (SMILES): Cc1ccc(Oc2ccc(F)cc2CN(C)C)c(N)c1
InChIKey: RFEHSKWKBMZDQP-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat brain
Measurement: Ki = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 274.34, ALogP 3.57, HBA 3, HBD 1, PSA 38.49, QED 0.87
Compound (SMILES): CN(C)Cc1cc(Cl)ccc1Oc1ccc(F)cc1N
InChIKey: VGWZWTUCXSHPLP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain
Measurement: Ki = 2.06 nM (pChEMBL 8.6899995803833)
Descriptors: MW 294.76, ALogP 3.92, HBA 3, HBD 1, PSA 38.49, QED 0.87
Compound (SMILES): Cc1ccc(Sc2ccc(F)cc2CN(C)C)c(N)c1
InChIKey: AXPUUJUJROBSFI-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat brain
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 290.41, ALogP 3.93, HBA 3, HBD 1, PSA 29.26, QED 0.87
Compound (SMILES): CN(C)Cc1cc(F)ccc1Sc1ccc(Cl)cc1N
InChIKey: OHJFVDWSPOXOQQ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat brain
Measurement: Ki = 919 nM (pChEMBL 6.039999961853027)
Descriptors: MW 310.82, ALogP 4.27, HBA 3, HBD 1, PSA 29.26, QED 0.85
Compound (SMILES): CN(C)Cc1cc(F)ccc1Oc1ccc(C#N)cc1N
InChIKey: RFKOISXFALCBEY-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat brain
Measurement: Ki = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 285.32, ALogP 3.13, HBA 4, HBD 1, PSA 62.28, QED 0.88
Compound (SMILES): CN(C)Cc1cc(F)ccc1Sc1ccc(C#N)cc1N
InChIKey: SDYRCKWDADUUIF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 301.39, ALogP 3.49, HBA 4, HBD 1, PSA 53.05, QED 0.88
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccc(F)cc1N
InChIKey: SCBUYXVBPQGCET-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat brain
Measurement: Ki = 1083 nM (pChEMBL 5.960000038146973)
Descriptors: MW 260.31, ALogP 3.26, HBA 3, HBD 1, PSA 38.49, QED 0.86
Compound (SMILES): CN(C)CC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1
InChIKey: JIEPFEWJSJUYOR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 432.96, ALogP 4.43, HBA 7, HBD 2, PSA 96.22, QED 0.45
Compound (SMILES): O=[N+]([O-])c1cnc(NCc2ccccc2Cl)nc1NCC1CCNCC1
InChIKey: COCZJEZLXFFSJJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.85, ALogP 3.06, HBA 7, HBD 3, PSA 105.01, QED 0.5
Compound (SMILES): Brc1cccc2[nH]ncc12
InChIKey: KJIODOACRIRBPB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat neuronal NOS
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 197.03, ALogP 2.33, HBA 1, HBD 1, PSA 28.68, QED 0.69
Compound (SMILES): Brc1ccc2cn[nH]c2c1
InChIKey: WMKDUJVLNZANRN-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured for 10 to 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 197.03, ALogP 2.33, HBA 1, HBD 1, PSA 28.68, QED 0.69
Compound (SMILES): Clc1ccc2cn[nH]c2c1
InChIKey: VUZQHUVRBPILAX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of NOS1
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 152.58, ALogP 2.22, HBA 1, HBD 1, PSA 28.68, QED 0.62
Compound (SMILES): COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=NCCS2)c(OC)c1
InChIKey: NHFIAAAMCYVRIW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 375.45, ALogP 3.34, HBA 7, HBD 1, PSA 81.26, QED 0.88
Compound (SMILES): O=[N+]([O-])c1cccc2cn[nH]c12
InChIKey: PQCAUHUKTBHUSA-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)O
InChIKey: ODKSFYDXXFIFQN-BYPYZUCNSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 174.2, ALogP -1.34, HBA 3, HBD 5, PSA 125.22, QED 0.2
Compound (SMILES): COc1cc(N2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)ccc1OCCN1CCCC1
InChIKey: WTVQMTFZYWXSRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 487.56, ALogP 4.94, HBA 6, HBD 0, PSA 71.55, QED 0.4
Compound (SMILES): C/C(=C\COCCCc1ccccc1)CC/C=C(\C)CCCN(C)C
InChIKey: ULIFWRJMAXGXAQ-CZYWBIRRSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human oxidosqualene cyclase expressed in Pichia pastoris cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 343.56, ALogP 5.65, HBA 2, HBD 0, PSA 12.47, QED 0.34
Compound (SMILES): CCCCCCOC/C=C(\C)CC/C=C(\C)CCCN(C)C
InChIKey: DYKXYQSMPCJKBO-IRVPIMSSSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human oxidosqualene cyclase expressed in Pichia pastoris cells
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 309.54, ALogP 5.6, HBA 2, HBD 0, PSA 12.47, QED 0.31
Compound (SMILES): O=C1N/C(=C\c2ccc(CN3CCCC3)cc2)C(=O)N1c1ccc(Oc2ccccc2)cc1
InChIKey: YBQBUHQJMXMCKL-BWAHOGKJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 439.52, ALogP 5.17, HBA 4, HBD 1, PSA 61.88, QED 0.43
Compound (SMILES): NC1CN(c2cc(-c3ccsc3)ncn2)CC1c1cc(F)c(F)cc1F
InChIKey: OHOPDRRPSWGLIL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.41, ALogP 3.55, HBA 5, HBD 1, PSA 55.04, QED 0.71
Compound (SMILES): O=C(O)CSc1nc2ccccc2[nH]1
InChIKey: UYNVBLJQBCTRKV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 208.24, ALogP 1.74, HBA 3, HBD 2, PSA 65.98, QED 0.75
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc1
InChIKey: KAZMQKPLIPWQNO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 574.73, ALogP 7.17, HBA 6, HBD 2, PSA 84.31, QED 0.22
Compound (SMILES): NC1CN(c2cc(-c3cccc(C(=O)O)c3)ncn2)CC1c1cc(F)c(F)cc1F
InChIKey: PAEWYHLNDGOPKM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 414.39, ALogP 3.19, HBA 5, HBD 2, PSA 92.34, QED 0.64
Compound (SMILES): NC1CN(c2cc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)ncn2)CC1c1cc(F)c(F)cc1F
InChIKey: SDCAYDSIXAYUNR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 519.55, ALogP 2.51, HBA 7, HBD 1, PSA 101.65, QED 0.52
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cc(N3CC(N)C(c4cc(F)c(F)cc4F)C3)ncn2)c1
InChIKey: OAWGQHXWGXOUKV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 6440 nM (pChEMBL 5.190000057220459)
Descriptors: MW 448.47, ALogP 2.9, HBA 6, HBD 1, PSA 89.18, QED 0.62
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ncnc(N3CC(N)C(c4cc(F)c(F)cc4F)C3)n2)c1
InChIKey: UNKYYGBTNCKVGW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 449.46, ALogP 2.29, HBA 7, HBD 1, PSA 102.07, QED 0.61
Compound (SMILES): C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)N=Cc2ccccc21
InChIKey: HXEHCCYOTHDPPI-NBHSMZAVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Displacement of [3H]IN973 from gamma-secretase in human THP1 cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 430.41, ALogP 1.17, HBA 5, HBD 3, PSA 111.1, QED 0.66
Compound (SMILES): CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](C)CC[C@H]2CCCO)c(O)c1
InChIKey: SUYPZIRZCXPMMW-TXTKFYIRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.61, ALogP 6.93, HBA 2, HBD 2, PSA 40.46, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)Oc2cccc3cccnc23)cc1S(=O)(=O)N1CCCCC1
InChIKey: WORIMYADZQJWOU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 410.5, ALogP 3.94, HBA 5, HBD 0, PSA 76.57, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)c2cc(-c3cc(F)cc(F)c3)ccn2)n1
InChIKey: CVBWBHLJBLFSFF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as glutamate-induced calcium flux preincubated for 140 sec before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 98.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 325.32, ALogP 3.98, HBA 3, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): COc1ccc(C(=O)Oc2cccc3cccnc23)cc1S(=O)(=O)N1CCOCC1
InChIKey: ZWVXCARJWQKEEI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 428.47, ALogP 2.48, HBA 7, HBD 0, PSA 95.03, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2)cc1S(=O)(=O)N1CCCCC1
InChIKey: QSNRCGNYLFXFOX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 358.46, ALogP 3.42, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2)cc1S(=O)(=O)N1CCCC1
InChIKey: NPWWBOWOGILZMA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 344.44, ALogP 3.03, HBA 3, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): CC(C)(Oc1cccc(CCCN(CCOc2ccccc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: BKNGSAABXGNYMZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human recombinant PPARdelta by GAL4 transactivation assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 474.56, ALogP 5.59, HBA 6, HBD 1, PSA 85.03, QED 0.29
Compound (SMILES): CC(C)(Oc1cccc(CN(CCCOc2ccccc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: KJPDQWIITYYRJG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human recombinant PPARdelta by GAL4 transactivation assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 460.53, ALogP 5.55, HBA 6, HBD 1, PSA 85.03, QED 0.29
Compound (SMILES): CC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: SNZAYMMZFUAOCQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human recombinant PPARdelta by GAL4 transactivation assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 446.5, ALogP 5.16, HBA 6, HBD 1, PSA 85.03, QED 0.32
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: OHMRDPQUJCZKEP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human recombinant PPARdelta by GAL4 transactivation assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 460.53, ALogP 5.55, HBA 6, HBD 1, PSA 85.03, QED 0.28
Compound (SMILES): CC(Oc1cccc(CCN(CCCOc2ccccc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: CMWSHFQRDBTTGN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human recombinant PPARdelta by GAL4 transactivation assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 460.53, ALogP 5.2, HBA 6, HBD 1, PSA 85.03, QED 0.29
Compound (SMILES): CCC(Oc1cccc(CCN(CCCOc2ccccc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: ZXGVZFWJJZQPQY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human recombinant PPARdelta by GAL4 transactivation assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 474.56, ALogP 5.59, HBA 6, HBD 1, PSA 85.03, QED 0.25
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3cc(F)ccc3o2)c1)C(=O)O
InChIKey: SZSLEUWJFXSNBT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human recombinant PPARdelta by GAL4 transactivation assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 478.52, ALogP 5.68, HBA 6, HBD 1, PSA 85.03, QED 0.26
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3ccc(F)cc3o2)c1)C(=O)O
InChIKey: APAKBHWQTPHETC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human recombinant PPARdelta by GAL4 transactivation assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 478.52, ALogP 5.68, HBA 6, HBD 1, PSA 85.03, QED 0.26
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3cccc(F)c3o2)c1)C(=O)O
InChIKey: QZIOAMSWWCXMEA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human recombinant PPARdelta by GAL4 transactivation assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 478.52, ALogP 5.68, HBA 6, HBD 1, PSA 85.03, QED 0.26
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3cc(C(F)(F)F)ccc3o2)c1)C(=O)O
InChIKey: UEIIYFVXACDRDS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human recombinant PPARdelta by GAL4 transactivation assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 528.53, ALogP 6.56, HBA 6, HBD 1, PSA 85.03, QED 0.21
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3cc(C)ccc3o2)c1)C(=O)O
InChIKey: JHVLXXITSNQNAT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human recombinant PPARdelta by GAL4 transactivation assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 474.56, ALogP 5.85, HBA 6, HBD 1, PSA 85.03, QED 0.26