lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)c1ncc(N(c2ncccn2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: SSWUDBNXURSBGV-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin
Measurement: IC50 = 887.6 nM (pChEMBL 6.050000190734863)
Descriptors: MW 598.69, ALogP 2.91, HBA 11, HBD 2, PSA 171.05, QED 0.31
Compound (SMILES): CCNc1ncc(N(C(C)C)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: YKUCCSWXXBJAOL-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 534.64, ALogP 2.79, HBA 9, HBD 3, PSA 154.06, QED 0.39
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)C(F)(F)F)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: ULLBYKJYFPYRLS-IBGZPJMESA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 566.58, ALogP 3.94, HBA 8, HBD 2, PSA 128.2, QED 0.42
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(C)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: XUKXBXMAAGAYNG-NRFANRHFSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 512.61, ALogP 3.4, HBA 8, HBD 2, PSA 128.2, QED 0.47
Compound (SMILES): Cc1ccc2c(c1)/C(=C\c1ccc3c(/C=C/c4ccncc4)n[nH]c3c1)C(=O)N2
InChIKey: QDBKDMHYYVPUJY-UJPRRALESA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.44, ALogP 4.93, HBA 3, HBD 2, PSA 70.67, QED 0.5
Compound (SMILES): COc1ccc2c(c1)/C(=C\c1ccc3c(/C=C/c4ccncc4)n[nH]c3c1)C(=O)N2
InChIKey: DOLNBRDFBGDLQN-VGKQJACHSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.43, ALogP 4.63, HBA 4, HBD 2, PSA 79.9, QED 0.49
Compound (SMILES): O=C1Nc2ccc(O)cc2/C1=C\c1ccc2c(/C=C/c3ccncc3)n[nH]c2c1
InChIKey: YKIVNICLNFURQO-NHSDSWEZSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.41, ALogP 4.33, HBA 4, HBD 3, PSA 90.9, QED 0.36
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2c(/C=C/c3ccccc3)n[nH]c2c1
InChIKey: YJKHNFBXHIHRMJ-WRMRRPGHSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.42, ALogP 5.23, HBA 2, HBD 2, PSA 57.78, QED 0.49
Compound (SMILES): CN(C)Cc1ccc(/C=C/c2n[nH]c3cc(/C=C4/C(=O)Nc5ccccc54)ccc23)cc1
InChIKey: HCLJFCCORISDCX-NLUXTTPZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) using MFC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 420.52, ALogP 5.29, HBA 3, HBD 2, PSA 61.02, QED 0.43
Compound (SMILES): COc1ccc2c(c1)/C(=C\c1ccc3c(/C=C/c4ccc(CN(C)C)cc4)n[nH]c3c1)C(=O)N2
InChIKey: UPAQROHCJDLJNE-JBFZHCRBSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.54, ALogP 5.3, HBA 4, HBD 2, PSA 70.25, QED 0.39
Compound (SMILES): CN1CCN(c2ccc(/C=C/c3n[nH]c4cc(/C=C5/C(=O)Nc6ccccc65)ccc34)cn2)CC1
InChIKey: FQWPBCFJZAKNEQ-CBVNATGFSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) using MFC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 462.56, ALogP 4.37, HBA 5, HBD 2, PSA 77.15, QED 0.44
Compound (SMILES): COc1ccc2c(c1)/C(=C\c1ccc3c(/C=C/c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2
InChIKey: GBUDRABUNBYJKG-WWAWLHJKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 492.58, ALogP 4.38, HBA 6, HBD 2, PSA 86.38, QED 0.4
Compound (SMILES): COCCOc1ccc2cc1OCC(=O)N(C)CCCN(C)Cc1c[nH]c3ncnc(c13)N2
InChIKey: HGGMHYCPDXPSRF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 454.53, ALogP 2.4, HBA 8, HBD 2, PSA 104.84, QED 0.58
Compound (SMILES): CN1CCN(Cc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)CNC(=O)[C@@H]2CCCN2C3)CC1
InChIKey: NNKVVVDXLWUPRE-MHZLTWQESA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 497.65, ALogP 3.23, HBA 7, HBD 2, PSA 76.63, QED 0.56
Compound (SMILES): COc1cc(/C=C2\C(=O)Nc3ccc(Br)cc32)cc(Cl)c1O
InChIKey: ABRWDZBHBOWGSY-WCIBSUBMSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed in Escherichia coli using TMB as substrate after 30 mins by indirect ELISA assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 380.62, ALogP 4.31, HBA 3, HBD 2, PSA 58.56, QED 0.76
Compound (SMILES): COc1cc(/C=C2\C(=O)N(C)c3ccc(Br)cc32)cc(Cl)c1O
InChIKey: GKBCILCXUSENIW-XGICHPGQSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed in Escherichia coli using TMB as substrate after 30 mins by indirect ELISA assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 394.65, ALogP 4.33, HBA 3, HBD 1, PSA 49.77, QED 0.77
Compound (SMILES): COc1cc(/C=C2\C(=O)Nc3ccc(Br)cc32)cc(Br)c1OC
InChIKey: DMFNFAMMDAVMRL-XGICHPGQSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed in Escherichia coli using TMB as substrate after 30 mins by indirect ELISA assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 439.1, ALogP 4.72, HBA 3, HBD 1, PSA 47.56, QED 0.7
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1cccc(O)c1
InChIKey: VHVCSZNJCUZDOG-LCYFTJDESA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed in Escherichia coli using TMB as substrate after 30 mins by indirect ELISA assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 237.26, ALogP 2.88, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccccc1O
InChIKey: QJJAFCLEWYTXRC-XFXZXTDPSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed in Escherichia coli using TMB as substrate after 30 mins by indirect ELISA assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 237.26, ALogP 2.88, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C/c1ccc(O)c(O)c1
InChIKey: JLCLRTONUBKGKP-WZUFQYTHSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed in Escherichia coli using TMB as substrate after 30 mins by indirect ELISA assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 332.15, ALogP 3.35, HBA 3, HBD 3, PSA 69.56, QED 0.55
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2nn[nH]c2c1
InChIKey: PXBQEMZXNXEANC-YRNVUSSQSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 262.27, ALogP 2.45, HBA 3, HBD 2, PSA 70.67, QED 0.66
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc2[nH]ncc2c1
InChIKey: HKGXDXUDOHQKPM-JYRVWZFOSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 261.28, ALogP 3.06, HBA 2, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2cn[nH]c2c1
InChIKey: MPFUDUPAOWHBRQ-NTUHNPAUSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.28, ALogP 3.06, HBA 2, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): O=C1Nc2ccc(F)cc2/C1=C\c1ccc2cn[nH]c2c1
InChIKey: HOOFEYTZWSBHNO-WLRTZDKTSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 279.27, ALogP 3.19, HBA 2, HBD 2, PSA 57.78, QED 0.67
Compound (SMILES): O=C1Nc2ccc(F)cc2/C1=C/c1ccc2cn[nH]c2c1
InChIKey: HOOFEYTZWSBHNO-ACAGNQJTSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.27, ALogP 3.19, HBA 2, HBD 2, PSA 57.78, QED 0.67
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C\c1ccc2cn[nH]c2c1
InChIKey: ULXYLHILBRICFA-WLRTZDKTSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.73, ALogP 3.71, HBA 2, HBD 2, PSA 57.78, QED 0.67
Compound (SMILES): O=C1Nc2cc(Cl)ccc2/C1=C\c1ccc2cn[nH]c2c1
InChIKey: LFKWPZDAYPDIKU-WLRTZDKTSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.73, ALogP 3.71, HBA 2, HBD 2, PSA 57.78, QED 0.67
Compound (SMILES): COc1ccc2c(c1)/C(=C\c1ccc3cn[nH]c3c1)C(=O)N2
InChIKey: KFZCNVWXULQFPN-MKMNVTDBSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 291.31, ALogP 3.06, HBA 3, HBD 2, PSA 67.01, QED 0.71
Compound (SMILES): CNC(=O)c1ccc2c(c1)/C(=C\c1ccc3cn[nH]c3c1)C(=O)N2
InChIKey: MDYWOSMFBZFSBX-MKMNVTDBSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed in Escherichia coli using TMB as substrate after 30 mins by indirect ELISA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.34, ALogP 2.42, HBA 3, HBD 3, PSA 86.88, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc2c(c1)/C(=C\c1ccc3cn[nH]c3c1)C(=O)N2
InChIKey: UXFLFGRXPDAOOG-GIDUJCDVSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.34, ALogP 3.01, HBA 3, HBD 3, PSA 86.88, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc2c(c1)NC(=O)/C2=C/c1ccc2cn[nH]c2c1
InChIKey: QFMBWTHKAIYHLD-GIDUJCDVSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.34, ALogP 3.01, HBA 3, HBD 3, PSA 86.88, QED 0.63
Compound (SMILES): Cc1cc(/C(C[C@@H](c2ccc(-c3ccc(C(=O)O)cc3)cc2)c2ccccc2C)=N/O)ccn1
InChIKey: MJSLGTDKVDKHMT-COHOHZFKSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at recombinant mouse GPBAR1 expressed in CHO cells
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 450.54, ALogP 6.46, HBA 4, HBD 2, PSA 82.78, QED 0.19
Compound (SMILES): Cc1cc(/C(C[C@H](c2ccc(N3CCC(C(=O)O)CC3)cc2)c2ccccc2C)=N/O)ccn1
InChIKey: FYRQRNSTHCHLNF-XWGMSIGLSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at recombinant mouse GPBAR1 expressed in CHO cells
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 457.57, ALogP 5.4, HBA 5, HBD 2, PSA 86.02, QED 0.28
Compound (SMILES): Cc1cc(/C(C[C@@H](c2ccc(N3CCC(C(=O)O)CC3)cc2)c2ccccc2C)=N/O)ccn1
InChIKey: FYRQRNSTHCHLNF-MMZFVREHSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at recombinant mouse GPBAR1 expressed in CHO cells
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 457.57, ALogP 5.4, HBA 5, HBD 2, PSA 86.02, QED 0.28
Compound (SMILES): Cc1ccccc1[C@H](C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: RSVRJXDRUUJGOO-XWGMSIGLSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at recombinant mouse GPBAR1 expressed in CHO cells
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 466.54, ALogP 5.46, HBA 5, HBD 2, PSA 91.89, QED 0.21
Compound (SMILES): Cc1ccccc1[C@@H](C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: RSVRJXDRUUJGOO-MMZFVREHSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at recombinant mouse GPBAR1 expressed in CHO cells
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 466.54, ALogP 5.46, HBA 5, HBD 2, PSA 91.89, QED 0.21
Compound (SMILES): Cc1ccccc1[C@H](C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(S(C)(=O)=O)cc1
InChIKey: SGXIOZDYSOPIFE-PZJQAWQVSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at recombinant mouse GPBAR1 expressed in CHO cells
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 424.52, ALogP 3.5, HBA 6, HBD 1, PSA 88.73, QED 0.37
Compound (SMILES): Cc1ccccc1[C@@H](C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(S(C)(=O)=O)cc1
InChIKey: SGXIOZDYSOPIFE-WZFMIUBLSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at recombinant mouse GPBAR1 expressed in CHO cells
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 424.52, ALogP 3.5, HBA 6, HBD 1, PSA 88.73, QED 0.37
Compound (SMILES): CN(C)c1ccc(C(C/C(=N\O)c2ccncc2)c2ccccc2)cc1
InChIKey: YOTOLLDMPKUKJI-ZNTNEXAZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at GPBAR1 in human NCI-H716 cells assessed as stimulation of cAMP production
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 345.45, ALogP 4.55, HBA 4, HBD 1, PSA 48.72, QED 0.41
Compound (SMILES): Cc1ccccc1C(C/C(=N\O)c1ccncc1)c1ccc(N(C)C)cc1
InChIKey: SXCGXEVEQRMAML-WJTDDFOZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at recombinant mouse GPBAR1 expressed in CHO cells
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 359.47, ALogP 4.86, HBA 4, HBD 1, PSA 48.72, QED 0.39
Compound (SMILES): Cc1cccc(C(C/C(=N\O)c2ccncc2)c2ccc(N(C)C)cc2)c1
InChIKey: GVWYYPLDCIYBDO-WJTDDFOZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at recombinant mouse GPBAR1 expressed in CHO cells
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 359.47, ALogP 4.86, HBA 4, HBD 1, PSA 48.72, QED 0.39
Compound (SMILES): Cc1ccc(C(C/C(=N\O)c2ccncc2)c2ccc(N(C)C)cc2)cc1
InChIKey: MHMBXAPAZTZTON-WJTDDFOZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human GPBAR1 expressed in CHO cells
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 359.47, ALogP 4.86, HBA 4, HBD 1, PSA 48.72, QED 0.39
Compound (SMILES): CN(C)c1ccc(C(C/C(=N\O)c2ccncc2)c2ccccn2)cc1
InChIKey: GCGIGYOGTNOHSV-DARPEHSRSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human GPBAR1 expressed in CHO cells
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 346.43, ALogP 3.94, HBA 5, HBD 1, PSA 61.61, QED 0.42
Compound (SMILES): Cc1ccccc1C(C/C(=N\O)c1ccncc1)c1ccc(Br)cc1
InChIKey: GFIMEKUFCRTWGH-DARPEHSRSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at GPBAR1 in human NCI-H716 cells assessed as stimulation of cAMP production
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 395.3, ALogP 5.55, HBA 3, HBD 1, PSA 45.48, QED 0.35
Compound (SMILES): Cc1cc(/C(CC(c2ccc(Br)cc2)c2ccccc2C)=N/O)ccn1
InChIKey: LNPHHOCWZOSXKI-YYDJUVGSSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at GPBAR1 in human NCI-H716 cells assessed as stimulation of cAMP production
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 409.33, ALogP 5.86, HBA 3, HBD 1, PSA 45.48, QED 0.33
Compound (SMILES): Cc1ccccc1C(C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(Br)cc1
InChIKey: QRJKRUIJMCAZBY-DARPEHSRSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at GPBAR1 in human NCI-H716 cells assessed as stimulation of cAMP production
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 425.33, ALogP 4.86, HBA 4, HBD 1, PSA 54.59, QED 0.36
Compound (SMILES): Cc1cc(/C(CC(c2ccc(C(=O)O)cc2)c2ccccc2C)=N/O)ccn1
InChIKey: ZOISCDMRVZOZGO-YYDJUVGSSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at recombinant mouse GPBAR1 expressed in CHO cells
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 374.44, ALogP 4.8, HBA 4, HBD 2, PSA 82.78, QED 0.37
Compound (SMILES): Cc1cc(/C(CC(c2ccc(CC(=O)O)cc2)c2ccccc2C)=N/O)ccn1
InChIKey: CFRHKPBZEFZZII-WNAAXNPUSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at recombinant mouse GPBAR1 expressed in CHO cells
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 388.47, ALogP 4.73, HBA 4, HBD 2, PSA 82.78, QED 0.35
Compound (SMILES): Cc1cc(/C(CC(c2ccc(-c3ccc(C(=O)O)cc3)cc2)c2ccccc2C)=N/O)ccn1
InChIKey: MJSLGTDKVDKHMT-CCFHIKDMSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at GPBAR1 in human NCI-H716 cells assessed as stimulation of cAMP production
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 450.54, ALogP 6.46, HBA 4, HBD 2, PSA 82.78, QED 0.19
Compound (SMILES): Cc1cc(/C(CC(c2ccc(-c3cccc(C(=O)O)c3)cc2)c2ccccc2C)=N/O)ccn1
InChIKey: GZXVWGBFYAAUGQ-CCFHIKDMSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at recombinant mouse GPBAR1 expressed in CHO cells
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 450.54, ALogP 6.46, HBA 4, HBD 2, PSA 82.78, QED 0.19
Compound (SMILES): COCCOc1cccc(-c2cc3c(-c4cnn(C5CCN(C(C)=O)CC5)c4)cnc(N)c3o2)c1
InChIKey: WZHFPPZBWCUHPB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 475.55, ALogP 4.15, HBA 8, HBD 1, PSA 108.64, QED 0.4
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc(OC(F)(F)F)c5)cc34)cn2)CC1
InChIKey: ALKXEXMOHJKHON-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 485.47, ALogP 5.02, HBA 7, HBD 1, PSA 99.41, QED 0.44
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccccc5)cc34)cn2)CC1
InChIKey: YDPOUAGEIQPNFW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 401.47, ALogP 4.12, HBA 6, HBD 1, PSA 90.18, QED 0.56
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cn[nH]c5)cc34)cn2)CC1
InChIKey: JXNXZCJQWOEXJV-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 391.44, ALogP 2.85, HBA 7, HBD 2, PSA 118.86, QED 0.55
Compound (SMILES): CCNC(=O)c1ccc(N2CCN(Cc3cc4c(c(OCC)c3)OC(C)C(=O)N4)CC2)c(C)c1
InChIKey: LRYGOSVXEZTIKJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 466.58, ALogP 3.19, HBA 6, HBD 2, PSA 83.14, QED 0.65
Compound (SMILES): CCOc1cc(CN2CCN(c3ccc(C(=O)NC4CC4)cc3C)CC2)cc2c1OC(C)C(=O)N2
InChIKey: OHMYSVJORRMTHQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 478.59, ALogP 3.33, HBA 6, HBD 2, PSA 83.14, QED 0.64
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C(C)O4)CC2)cc1
InChIKey: WUMWUCZSMPMERM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 394.48, ALogP 2.09, HBA 5, HBD 2, PSA 73.91, QED 0.83
Compound (SMILES): CCNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C(C)O4)CC2)cc1
InChIKey: AXPUPLBOXKRYFP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay
Measurement: EC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 408.5, ALogP 2.48, HBA 5, HBD 2, PSA 73.91, QED 0.8
Compound (SMILES): CCNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C(C)O4)CC2)c(Cl)c1
InChIKey: XHOOZNDNKCPJEE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 442.95, ALogP 3.13, HBA 5, HBD 2, PSA 73.91, QED 0.74
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc(C)c4c(c3)NC(=O)C(C)O4)CC2)cc1
InChIKey: OYJQBDOBRMEDSI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay
Measurement: EC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 408.5, ALogP 2.4, HBA 5, HBD 2, PSA 73.91, QED 0.81
Compound (SMILES): CCNC(=O)c1ccc(N2CCN(Cc3cc(C)c4c(c3)NC(=O)C(C)O4)CC2)cc1
InChIKey: JOXGAKHVVVHYRB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay
Measurement: EC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 422.53, ALogP 2.79, HBA 5, HBD 2, PSA 73.91, QED 0.78
Compound (SMILES): Cc1cc(CN2CCN(c3ccc(C(=O)NC4CC4)cc3)CC2)cc2c1OC(C)C(=O)N2
InChIKey: ODABPGDGTYGIAU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 434.54, ALogP 2.93, HBA 5, HBD 2, PSA 73.91, QED 0.76
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c(c(OC)c3)OC(C)C(=O)N4)CC2)cc1
InChIKey: BHXUHCPXDIOJPP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 catalytic activity after 10 mins by ELISA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 424.5, ALogP 2.1, HBA 6, HBD 2, PSA 83.14, QED 0.77
Compound (SMILES): CCNC(=O)c1ccc(N2CCN(Cc3cc4c(c(OC)c3)OC(C)C(=O)N4)CC2)cc1
InChIKey: QDUAZTRDSVEUIJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 catalytic activity after 10 mins by ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 438.53, ALogP 2.49, HBA 6, HBD 2, PSA 83.14, QED 0.72
Compound (SMILES): COc1cc(CN2CCN(c3ccc(C(=O)NC4CC4)cc3)CC2)cc2c1OC(C)C(=O)N2
InChIKey: OWJSXRWTVRXOQF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 catalytic activity after 10 mins by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 450.54, ALogP 2.63, HBA 6, HBD 2, PSA 83.14, QED 0.7
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc(C)c4c(c3)NC(=O)C(C)O4)CC2)c(Cl)c1
InChIKey: VGVJZUWQVBBTHR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay
Measurement: EC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 442.95, ALogP 3.05, HBA 5, HBD 2, PSA 73.91, QED 0.76
Compound (SMILES): CCNC(=O)c1ccc(N2CCN(Cc3cc(C)c4c(c3)NC(=O)C(C)O4)CC2)c(Cl)c1
InChIKey: QCGWNEQSRDSVJS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay
Measurement: EC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 456.97, ALogP 3.44, HBA 5, HBD 2, PSA 73.91, QED 0.72
Compound (SMILES): Cc1cc(CN2CCN(c3ccc(C(=O)NC4CC4)cc3Cl)CC2)cc2c1OC(C)C(=O)N2
InChIKey: CDVFVKCCOOQANC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay
Measurement: EC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 468.99, ALogP 3.58, HBA 5, HBD 2, PSA 73.91, QED 0.7
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc(C)c4c(c3)NC(=O)C(C)O4)CC2)c(C)c1
InChIKey: VSEUBTHLHOCRIW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay
Measurement: EC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 422.53, ALogP 2.7, HBA 5, HBD 2, PSA 73.91, QED 0.79
Compound (SMILES): CCNC(=O)c1ccc(N2CCN(Cc3cc(C)c4c(c3)NC(=O)C(C)O4)CC2)c(C)c1
InChIKey: NDPXSBJMMOJZHP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay
Measurement: EC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 436.56, ALogP 3.09, HBA 5, HBD 2, PSA 73.91, QED 0.75
Compound (SMILES): Cc1cc(C(=O)NC2CC2)ccc1N1CCN(Cc2cc(C)c3c(c2)NC(=O)C(C)O3)CC1
InChIKey: FTXDIDQGGXAUGE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 448.57, ALogP 3.24, HBA 5, HBD 2, PSA 73.91, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c(c(OC)c3)OC(C)C(=O)N4)CC2)c(C)c1
InChIKey: RYIVIHMEZGCXHY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 438.53, ALogP 2.4, HBA 6, HBD 2, PSA 83.14, QED 0.75
Compound (SMILES): CCNC(=O)c1ccc(N2CCN(Cc3cc4c(c(OC)c3)OC(C)C(=O)N4)CC2)c(C)c1
InChIKey: KYBWYVRJCBHOGL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay
Measurement: EC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 452.56, ALogP 2.79, HBA 6, HBD 2, PSA 83.14, QED 0.7
Compound (SMILES): COc1cc(CN2CCN(c3ccc(C(=O)NC4CC4)cc3C)CC2)cc2c1OC(C)C(=O)N2
InChIKey: YNLLQEVBYODKND-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay
Measurement: EC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 464.57, ALogP 2.94, HBA 6, HBD 2, PSA 83.14, QED 0.68
Compound (SMILES): CCOc1cc(CN2CCN(c3ccc(C(=O)NC)cc3C)CC2)cc2c1OC(C)C(=O)N2
InChIKey: JSXWZGIORINZQT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 452.56, ALogP 2.79, HBA 6, HBD 2, PSA 83.14, QED 0.7
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)O
InChIKey: CAHXHVZWSOSITA-HZFUHODCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in ICR mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 607.11, ALogP 2.41, HBA 6, HBD 5, PSA 162.06, QED 0.24
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O
InChIKey: RXAGYENDHOXBOY-RBUKOAKNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in human/mouse HN9.10 cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 367.45, ALogP 1.32, HBA 4, HBD 3, PSA 109.65, QED 0.76
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: KMKSKJSSXJJATB-MXVPUGLGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in human/mouse HN9.10 cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 729.92, ALogP 4.99, HBA 6, HBD 3, PSA 136.28, QED 0.2
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: UAOWACOVBZWCJS-MXVPUGLGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in human/mouse HN9.10 cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: IC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 764.37, ALogP 5.65, HBA 6, HBD 3, PSA 136.28, QED 0.18
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: UAOWACOVBZWCJS-UHULTCERSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 90 mins by liquid scintillation counting analysis
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 764.37, ALogP 5.65, HBA 6, HBD 3, PSA 136.28, QED 0.18
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: KMKSKJSSXJJATB-XUTHUYCTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in ICR mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 729.92, ALogP 4.99, HBA 6, HBD 3, PSA 136.28, QED 0.2
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: UAOWACOVBZWCJS-XUTHUYCTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in human/mouse HN9.10 cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 764.37, ALogP 5.65, HBA 6, HBD 3, PSA 136.28, QED 0.18
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: IYBGKVVLPOWJSK-XUTHUYCTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in ICR mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 747.91, ALogP 5.13, HBA 6, HBD 3, PSA 136.28, QED 0.19
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: UAOWACOVBZWCJS-KQIHHXPCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in human/mouse HN9.10 cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 764.37, ALogP 5.65, HBA 6, HBD 3, PSA 136.28, QED 0.18
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIKey: KYKYGQALCGZAPI-KQIHHXPCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in human/mouse HN9.10 cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: IC50 = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 780.41, ALogP 5.69, HBA 8, HBD 3, PSA 146.68, QED 0.18
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: RXAGYENDHOXBOY-OALUTQOASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in human/mouse HN9.10 cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 367.45, ALogP 1.32, HBA 4, HBD 3, PSA 109.65, QED 0.76
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): CCNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: NQIWTIFTPJZUBF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 kinase domain expressed in baculovirus/Sf21 system by ELISA
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 487.96, ALogP 4.15, HBA 7, HBD 2, PSA 88.61, QED 0.49
Compound (SMILES): COCCNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: BTLOEEXILKUGRC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 kinase domain expressed in baculovirus/Sf21 system by ELISA
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 517.99, ALogP 3.78, HBA 8, HBD 2, PSA 97.84, QED 0.39
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(CC(=O)NC(C)C)CC1
InChIKey: UPBUXSLPEWKLAQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 kinase domain expressed in baculovirus/Sf21 system by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 501.99, ALogP 4.54, HBA 7, HBD 2, PSA 88.61, QED 0.47
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(CC(=O)N(C)C)CC1
InChIKey: HJDSISDQNHYQBG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 kinase domain expressed in baculovirus/Sf21 system by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 487.96, ALogP 4.11, HBA 7, HBD 1, PSA 79.82, QED 0.54
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)c2ccccc2F)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: LTQGACDEOSCTBA-VWLOTQADSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 592.67, ALogP 4.83, HBA 8, HBD 2, PSA 128.2, QED 0.3
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)c2cccc(F)c2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: ROZGMDLHPFOJJF-VWLOTQADSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 592.67, ALogP 4.83, HBA 8, HBD 2, PSA 128.2, QED 0.3
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)c2ccc(F)cc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: DLBRECLYCZAQOF-VWLOTQADSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 592.67, ALogP 4.83, HBA 8, HBD 2, PSA 128.2, QED 0.3
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)c2cccs2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: HUPHLMZTLJGDRG-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 580.71, ALogP 4.75, HBA 9, HBD 2, PSA 128.2, QED 0.31
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)c2ccsc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: KGDZUGSBEBVXKQ-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 580.71, ALogP 4.75, HBA 9, HBD 2, PSA 128.2, QED 0.31
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)c2ccoc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: LCKQLWMWSSFPLR-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 564.64, ALogP 4.28, HBA 9, HBD 2, PSA 141.34, QED 0.33
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)c2nccs2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: AZIOXOMBBGKKBJ-NRFANRHFSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 581.7, ALogP 4.15, HBA 10, HBD 2, PSA 141.09, QED 0.32
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)c2ccccn2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: AYPFNJVNXTYWGK-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 575.67, ALogP 4.09, HBA 9, HBD 2, PSA 141.09, QED 0.32
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)N(C)C)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: OIIKLCMZNWWHNO-NRFANRHFSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 541.65, ALogP 3.53, HBA 8, HBD 2, PSA 131.44, QED 0.44
Compound (SMILES): CCN(CC)C(=O)N(CC)c1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(OC(=O)N2CCCC2)cc1)C(=O)O
InChIKey: RROLERMMZPCBCQ-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 569.71, ALogP 4.31, HBA 8, HBD 2, PSA 131.44, QED 0.36
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)N2CCCCC2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: ADRBWUVQHKFVMS-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 581.72, ALogP 4.46, HBA 8, HBD 2, PSA 131.44, QED 0.39
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)N2CCOCC2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: ZVKDMVSDTFKHRE-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 583.69, ALogP 3.3, HBA 9, HBD 2, PSA 140.67, QED 0.4
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)Nc2ccccc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: SECAAPFNALWADD-VWLOTQADSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 589.7, ALogP 5.08, HBA 8, HBD 3, PSA 140.23, QED 0.26
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)NCc2ccccc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: JVVBWVZYFIVRCL-SANMLTNESA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 603.72, ALogP 4.76, HBA 8, HBD 3, PSA 140.23, QED 0.25
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)NCCc2ccccc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: AWGJFTQNOSRFEP-MHZLTWQESA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 617.75, ALogP 4.8, HBA 8, HBD 3, PSA 140.23, QED 0.23
Compound (SMILES): CCN(CC)c1ncc(N(CC)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: WQRWVWWUVJMCFW-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 548.67, ALogP 2.81, HBA 9, HBD 2, PSA 145.27, QED 0.41
Compound (SMILES): CCN(CC)c1ncc(N(CC)S(=O)(=O)N(C)C)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: NWAMIYLHUKLGAN-NRFANRHFSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 577.71, ALogP 2.66, HBA 9, HBD 2, PSA 148.51, QED 0.36
Compound (SMILES): CCN(CC)c1ncc(N(CC)c2ccccc2F)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: CVZZJEQYHMVDOP-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin
Measurement: IC50 = 97.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 564.66, ALogP 5.32, HBA 8, HBD 2, PSA 111.13, QED 0.3
Compound (SMILES): Cc1ccc2oc(=O)c(/C=N/c3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)c(Cl)c2c1
InChIKey: CTJZCHOSXYYAFK-BRJLIKDPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 468.92, ALogP 4.4, HBA 7, HBD 1, PSA 114.52, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2c(Cl)c3ccccc3oc2=O)cc1
InChIKey: ZEONSZSSTXZWGK-DJKKODMXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 362.79, ALogP 2.84, HBA 5, HBD 1, PSA 102.73, QED 0.57
Compound (SMILES): O=c1oc2ccccc2c(Cl)c1/C=N/c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: OUTWFWJXSUIOEY-SSDVNMTOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 445.91, ALogP 4.45, HBA 7, HBD 1, PSA 101.63, QED 0.36
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(/N=C/c2c(Cl)c3ccccc3oc2=O)cc1
InChIKey: VIXNXJFHZCEPQQ-ZVBGSRNCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 404.84, ALogP 2.37, HBA 6, HBD 3, PSA 138.61, QED 0.35