lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CCO)c1ccc(NC(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cn1
InChIKey: QRWPZKBCYHRTOL-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 using palmitoyl-1-14C coenzyme A and DAG as substrate after 1 hr by phospholipid flash plate assay
Measurement: IC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 406.36, ALogP 3.44, HBA 6, HBD 2, PSA 91.49, QED 0.65
Compound (SMILES): CCN(CCOC)c1ccc(NC(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cn1
InChIKey: MHGGYHYVXPRIBU-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 using palmitoyl-1-14C coenzyme A and DAG as substrate after 1 hr by phospholipid flash plate assay
Measurement: IC50 = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 434.42, ALogP 4.48, HBA 6, HBD 1, PSA 80.49, QED 0.56
Compound (SMILES): COCC(=O)N(C)c1ccc(NC(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cn1
InChIKey: FWCHTVBBMWOGGE-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 using palmitoyl-1-14C coenzyme A and DAG as substrate after 1 hr by phospholipid flash plate assay
Measurement: IC50 = 699 nM (pChEMBL 6.159999847412109)
Descriptors: MW 434.37, ALogP 3.62, HBA 6, HBD 1, PSA 97.56, QED 0.64
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CC[C@H]2[C@H](NC(=O)CCCCNC(=N)N)COC(=O)N12)C(=O)NC(Cc1ccccc1)C(=O)NCc1ccccc1
InChIKey: LOFBOXJTIYRTGW-CSUIVHMUSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of His-tagged ATP-binding domain of AKT1 assessed as GRPRTSSFAEG crosstide phosphorylation using [33P]ATP
Measurement: IC50 = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 676.82, ALogP 1.29, HBA 7, HBD 7, PSA 207.84, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CC[C@H]2[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)c3ccccc3)COC(=O)N12)C(=O)NC(Cc1ccccc1)C(=O)NCc1ccccc1
InChIKey: PIWPJJGIXYYWAN-OEONYFRASA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of His-tagged ATP-binding domain of AKT1 assessed as GRPRTSSFAEG crosstide phosphorylation using [33P]ATP
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 795.94, ALogP 1.7, HBA 8, HBD 8, PSA 236.94, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CC[C@H]2[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc3ccccc3)COC(=O)N12)C(=O)NC(Cc1ccccc1)C(=O)NCc1ccccc1
InChIKey: PRKXOQAFEIDPQE-CRZISBAZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of His-tagged ATP-binding domain of AKT1 assessed as GRPRTSSFAEG crosstide phosphorylation using [33P]ATP
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 809.97, ALogP 1.63, HBA 8, HBD 8, PSA 236.94, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CC[C@H]2[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc3ccccc3)COC(=O)N12)C(=O)NC(Cc1ccccc1)C(=O)NCc1ccccc1
InChIKey: CDXRYVUJNBZDSQ-MYJHMLIISA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of His-tagged ATP-binding domain of AKT1 assessed as GRPRTSSFAEG crosstide phosphorylation using [33P]ATP
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 825.97, ALogP 2.2, HBA 9, HBD 8, PSA 246.17, QED 0.05
Compound (SMILES): Cn1/c(=N/c2ccc(OC(F)(F)F)cc2)n(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)c2cc(Cl)c(Cl)cc21
InChIKey: UFYRDSYYSNLTNS-WMMMYUQOSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 4 to 12 hrs by scintillation counting
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 577.35, ALogP 5.23, HBA 8, HBD 2, PSA 115.01, QED 0.29
Compound (SMILES): CCn1/c(=N/c2ccc(OC(F)(F)F)cc2)n(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)c2cc(Cl)c(Cl)cc21
InChIKey: ASYWMKSHJIMXME-QLTSDVKISA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 4 to 12 hrs by scintillation counting
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 591.38, ALogP 5.71, HBA 8, HBD 2, PSA 115.01, QED 0.25
Compound (SMILES): CCCn1/c(=N/c2ccc(OC(F)(F)F)cc2)n(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)c2cc(Cl)c(Cl)cc21
InChIKey: QFCUENOQPVWEEQ-MKCFTUBBSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 4 to 12 hrs by scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 605.41, ALogP 6.1, HBA 8, HBD 2, PSA 115.01, QED 0.22
Compound (SMILES): CC(C)n1/c(=N/c2ccc(OC(F)(F)F)cc2)n(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)c2cc(Cl)c(Cl)cc21
InChIKey: UAJYUCYPYHUASE-WGPBWIAQSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 4 to 12 hrs by scintillation counting
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 605.41, ALogP 6.28, HBA 8, HBD 2, PSA 115.01, QED 0.23
Compound (SMILES): COCCn1/c(=N/c2ccc(OC(F)(F)F)cc2)n(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)c2cc(Cl)c(Cl)cc21
InChIKey: VLCPCAJSPKNMJN-MKCFTUBBSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 4 to 12 hrs by scintillation counting
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 621.41, ALogP 5.34, HBA 9, HBD 2, PSA 124.24, QED 0.23
Compound (SMILES): CCCOc1cccc2c1n(C)/c(=N/c1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: VEXYFWGGBMZXFA-ZXPTYKNPSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 4 to 12 hrs by scintillation counting
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 566.54, ALogP 4.71, HBA 9, HBD 2, PSA 124.24, QED 0.27
Compound (SMILES): Cn1/c(=N/c2ccc(OC(F)(F)F)cc2)n(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)c2cc(C(F)(F)F)ccc21
InChIKey: FVYMLQKMUWTKBV-SJIPCVTESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 4 to 12 hrs by scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 576.46, ALogP 4.94, HBA 8, HBD 2, PSA 115.01, QED 0.28
Compound (SMILES): Cn1/c(=N/c2ccc(OC(F)(F)F)cc2)n(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)c2cc(OC(F)(F)F)ccc21
InChIKey: QDVBRCKINLGLDJ-SJIPCVTESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 4 to 12 hrs by scintillation counting
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 592.46, ALogP 4.82, HBA 9, HBD 2, PSA 124.24, QED 0.26
Compound (SMILES): Cn1/c(=N/c2ccc(OC(F)(F)F)cc2)n(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)c2cc(Cl)ccc21
InChIKey: LUYUDFYSILUPOR-FAJYDZGRSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 4 to 12 hrs by scintillation counting
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 542.91, ALogP 4.58, HBA 8, HBD 2, PSA 115.01, QED 0.33
Compound (SMILES): CCCOc1ccc2c(c1)n(Cc1ccc(C(=O)Nc3nnn[nH]3)cc1)/c(=N\c1ccc(OC(F)(F)F)cc1)n2C
InChIKey: YAFVCEBVJOZSCV-ZXPTYKNPSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 4 to 12 hrs by scintillation counting
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 566.54, ALogP 4.71, HBA 9, HBD 2, PSA 124.24, QED 0.27
Compound (SMILES): Cn1/c(=N/c2ccc(OC(F)(F)F)cc2)n(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)c2ccc(Cl)cc21
InChIKey: ZWHKYVJQYJNPMC-FAJYDZGRSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 4 to 12 hrs by scintillation counting
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 542.91, ALogP 4.58, HBA 8, HBD 2, PSA 115.01, QED 0.33
Compound (SMILES): Cc1cc(C(F)(F)F)cc2c1n(C)/c(=N/c1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: WVVNRDWHUBNPAJ-GIBOGKFOSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 4 to 12 hrs by scintillation counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 590.49, ALogP 5.25, HBA 8, HBD 2, PSA 115.01, QED 0.26
Compound (SMILES): CCc1cc(C(F)(F)F)cc2c1n(C)/c(=N/c1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: CQYDBHOKXJAPLY-NQUVTRGKSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 4 to 12 hrs by scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 604.52, ALogP 5.51, HBA 8, HBD 2, PSA 115.01, QED 0.24
Compound (SMILES): CCCCc1cc(C(F)(F)F)cc2c1n(C)/c(=N/c1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: KAXGDCVKDLAZFQ-RLANJUCJSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 4 to 12 hrs by scintillation counting
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 632.57, ALogP 6.29, HBA 8, HBD 2, PSA 115.01, QED 0.19
Compound (SMILES): CCc1cc(C(F)(F)F)cc2c1n(C)/c(=N/c1ccc(C)cc1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: WOURZOXAQQKDEF-ZXPTYKNPSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 4 to 12 hrs by scintillation counting
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 534.55, ALogP 4.92, HBA 7, HBD 2, PSA 105.78, QED 0.32
Compound (SMILES): CCc1cc(C(F)(F)F)cc2c1n(C)/c(=N/c1ccc(C(C)(C)C)cc1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: HSTGPLBUAKBMNV-BFYITVNDSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 4 to 12 hrs by scintillation counting
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 576.63, ALogP 5.9, HBA 7, HBD 2, PSA 105.78, QED 0.26
Compound (SMILES): CCc1cc(C(F)(F)F)cc2c1n(C)/c(=N/c1ccc(F)cc1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: POORGDSMXJTXRW-GDWJVWIDSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 4 to 12 hrs by scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 538.51, ALogP 4.75, HBA 7, HBD 2, PSA 105.78, QED 0.3
Compound (SMILES): COc1cc(C(F)(F)F)cc2c1n(C)/c(=N/c1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: QOCSOYLFZWXWJI-GIBOGKFOSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 4 to 12 hrs by scintillation counting
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 606.49, ALogP 4.95, HBA 9, HBD 2, PSA 124.24, QED 0.25
Compound (SMILES): COc1cc(Cl)cc2c1n(C)/c(=N/c1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: YZRQJZLHSSDVTH-KRUMMXJUSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 4 to 12 hrs by scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 572.94, ALogP 4.59, HBA 9, HBD 2, PSA 124.24, QED 0.29
Compound (SMILES): CCOc1cc(C(F)(F)F)cc2c1n(C)/c(=N/c1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: HOEVLDQZMQBAPH-NQUVTRGKSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 4 to 12 hrs by scintillation counting
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 620.51, ALogP 5.34, HBA 9, HBD 2, PSA 124.24, QED 0.23
Compound (SMILES): CCOc1cc(Cl)cc2c1n(C)/c(=N/c1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: ZINLDZLXUJNPJH-GDWJVWIDSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 4 to 12 hrs by scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 586.96, ALogP 4.98, HBA 9, HBD 2, PSA 124.24, QED 0.26
Compound (SMILES): CNc1cc(N2CCCNCC2)ccc1S(=O)(=O)c1cccc(F)c1
InChIKey: QIWUTULEOBBBBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human recombinant 5-HT6 receptor expressed in human HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 363.46, ALogP 2.5, HBA 5, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): O=C(COc1ccccc1Br)c1ccccn1
InChIKey: CYLDZWCKBLDHCY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as potentiation of EC20 glutamate-induced calcium mobilization after 2.5 mins
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 292.13, ALogP 3.11, HBA 3, HBD 0, PSA 39.19, QED 0.81
Compound (SMILES): O=C(COc1ccccc1Br)c1ccc(Cl)nc1
InChIKey: GJPGWMDXGZVAKW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Antagonist activity at human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as inhibition of EC80 glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 326.58, ALogP 3.76, HBA 3, HBD 0, PSA 39.19, QED 0.63
Compound (SMILES): O=C(COc1ccccc1Br)c1ccc(NCCc2cccnc2)nc1
InChIKey: VZHZIEJZTLHSBW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Antagonist activity at human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as inhibition of EC80 glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.29, ALogP 4.16, HBA 5, HBD 1, PSA 64.11, QED 0.56
Compound (SMILES): O=C(COc1cccc(Br)c1)c1ccc(Cl)nc1
InChIKey: OAHDDRYOGWUGCS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Antagonist activity at human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as inhibition of EC80 glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 326.58, ALogP 3.76, HBA 3, HBD 0, PSA 39.19, QED 0.63
Compound (SMILES): O=C(COc1ccc(C(F)(F)F)cc1)c1ccc(Cl)nc1
InChIKey: QBPZYDZCMILWTJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Antagonist activity at human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as inhibition of EC80 glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 315.68, ALogP 4.02, HBA 3, HBD 0, PSA 39.19, QED 0.63
Compound (SMILES): O=C(COc1ccccc1-c1ccccc1)c1ccc(Cl)nc1
InChIKey: GHCVXKMOSYUWTO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Antagonist activity at human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as inhibition of EC80 glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.78, ALogP 4.66, HBA 3, HBD 0, PSA 39.19, QED 0.51
Compound (SMILES): O=C(COc1ccccc1-c1ccccn1)c1ccc(Cl)nc1
InChIKey: DXXKBWRRNFQTHZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Antagonist activity at human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as inhibition of EC80 glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 324.77, ALogP 4.06, HBA 4, HBD 0, PSA 52.08, QED 0.52
Compound (SMILES): O=C(COc1ccccc1-c1cncnc1)c1ccc(Cl)nc1
InChIKey: LOJOPYOAYAJECX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Antagonist activity at human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as inhibition of EC80 glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.76, ALogP 3.45, HBA 5, HBD 0, PSA 64.97, QED 0.53
Compound (SMILES): Cn1cc(-c2ccccc2OCC(=O)c2ccc(Cl)nc2)cn1
InChIKey: OFZXYDMOFDSGKO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Antagonist activity at human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as inhibition of EC80 glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.77, ALogP 3.4, HBA 5, HBD 0, PSA 57.01, QED 0.53
Compound (SMILES): Nc1ncc(-c2cncc(NS(=O)(=O)c3ccccc3)c2)cn1
InChIKey: DFBMXBWVMGQTRN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Binding affinity to PI3Kbeta
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 327.37, ALogP 1.92, HBA 6, HBD 2, PSA 110.86, QED 0.76
Compound (SMILES): Nc1cncc(-c2cnc(N)nc2)c1
InChIKey: HNLCXHKOEDTDOR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Binding affinity to PI3Kbeta
Measurement: Kd > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 187.21, ALogP 0.7, HBA 5, HBD 2, PSA 90.71, QED 0.69
Compound (SMILES): CC(=O)Nc1cncc(-c2cnc(N)nc2)c1
InChIKey: YRPMVGSDYFZYLY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Binding affinity to PI3Kbeta
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 229.24, ALogP 1.08, HBA 5, HBD 2, PSA 93.79, QED 0.8
Compound (SMILES): CS(=O)(=O)Nc1cncc(-c2cnc(N)nc2)c1
InChIKey: YPDROGCTUCJWQT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Binding affinity to PI3Kbeta
Measurement: Kd = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 265.3, ALogP 0.49, HBA 6, HBD 2, PSA 110.86, QED 0.84
Compound (SMILES): Nc1ncc(-c2cncc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c2)cn1
InChIKey: ZGSHDYCRILIDKN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Binding affinity to PI3Kbeta
Measurement: Kd = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 395.37, ALogP 2.94, HBA 6, HBD 2, PSA 110.86, QED 0.7
Compound (SMILES): O=C(O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1
InChIKey: NCTAKPNXSOGDDO-BJMVGYQFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 539.6, ALogP 5.61, HBA 3, HBD 3, PSA 85.43, QED 0.27
Compound (SMILES): CN(C1CCC(c2c[nH]c3ccccc23)CC1)C(C(=O)O)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1
InChIKey: HHBFMMLTWZSYIK-IZZDOVSWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 553.62, ALogP 5.95, HBA 3, HBD 2, PSA 76.64, QED 0.28
Compound (SMILES): O=C(/C=C/c1cc(F)c(F)c(F)c1)N1CCC(CNC2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIKey: JHHUTEWZBAWMTM-BJMVGYQFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 495.59, ALogP 6.15, HBA 2, HBD 2, PSA 48.13, QED 0.32
Compound (SMILES): CC(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1
InChIKey: DLTKOAHMDSNZNU-IZZDOVSWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 509.62, ALogP 6.54, HBA 2, HBD 2, PSA 48.13, QED 0.29
Compound (SMILES): O=C(/C=C/c1cc(F)c(F)c(F)c1)N1CCC(C(CO)NC2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIKey: JIILPKNLHUAGJM-BJMVGYQFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 525.62, ALogP 5.51, HBA 3, HBD 3, PSA 68.36, QED 0.28
Compound (SMILES): COC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1
InChIKey: KCFHUAKSGKPHFU-IZZDOVSWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 553.63, ALogP 5.69, HBA 4, HBD 2, PSA 74.43, QED 0.22
Compound (SMILES): NC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1
InChIKey: PDJAYZAJEHUMDM-BJMVGYQFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 538.61, ALogP 5.01, HBA 3, HBD 3, PSA 91.22, QED 0.29
Compound (SMILES): CNC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1
InChIKey: AZVSLUBBYSIRII-IZZDOVSWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 552.64, ALogP 5.27, HBA 3, HBD 3, PSA 77.23, QED 0.28
Compound (SMILES): CN(C)C(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1
InChIKey: FXQFHLWYGIPPLB-KPKJPENVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 566.67, ALogP 5.61, HBA 3, HBD 2, PSA 68.44, QED 0.29
Compound (SMILES): O=C(NO)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1
InChIKey: MROSHPQAEZHUGL-BJMVGYQFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 554.61, ALogP 5.03, HBA 4, HBD 4, PSA 97.46, QED 0.14
Compound (SMILES): NC(=O)C(NC1CCC(C2CNc3ccccc32)CC1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1
InChIKey: UIKGMVYNXIBCRA-BJMVGYQFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 540.63, ALogP 4.57, HBA 4, HBD 3, PSA 87.46, QED 0.35
Compound (SMILES): NC(=O)C(NC1CCC(c2c[nH]c3ncccc23)CC1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1
InChIKey: KSCWDPYMAMOLRV-FPYGCLRLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 539.6, ALogP 4.4, HBA 4, HBD 3, PSA 104.11, QED 0.31
Compound (SMILES): NC(=O)C(NC1CCC(c2c[nH]c3cnccc23)CC1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1
InChIKey: NWAOGFHWRZTWPH-LZCJLJQNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 539.6, ALogP 4.4, HBA 4, HBD 3, PSA 104.11, QED 0.31
Compound (SMILES): NC(=O)C(NC1CCC(c2c[nH]c3ccncc23)CC1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1
InChIKey: MDFSYIMIGYFWGI-LZCJLJQNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 539.6, ALogP 4.4, HBA 4, HBD 3, PSA 104.11, QED 0.31
Compound (SMILES): NC(=O)C(NC1CCC(c2c[nH]c3cccnc23)CC1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1
InChIKey: GSURBLRTRXACOM-FPYGCLRLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 539.6, ALogP 4.4, HBA 4, HBD 3, PSA 104.11, QED 0.31
Compound (SMILES): NC(=O)C(NC1CCC(c2ccccc2)CC1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1
InChIKey: WPUAOKZCSJTXMC-IZZDOVSWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 499.58, ALogP 4.53, HBA 3, HBD 2, PSA 75.43, QED 0.43
Compound (SMILES): COc1ccc(C2CCC(NC(C(N)=O)C3CCN(C(=O)/C=C/c4cc(F)c(F)c(F)c4)CC3)CC2)cn1
InChIKey: DJVMQYNGQRZYRW-XNWCZRBMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 530.59, ALogP 3.93, HBA 5, HBD 2, PSA 97.55, QED 0.4
Compound (SMILES): CC(C)C1CCC(NC(C(N)=O)C2CCN(C(=O)/C=C/c3cc(F)c(F)c(F)c3)CC2)CC1
InChIKey: ZEQGJVLLWFVQDG-FPYGCLRLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 465.56, ALogP 4.01, HBA 3, HBD 2, PSA 75.43, QED 0.47
Compound (SMILES): O=C1NC2(CCC(c3c[nH]c4ccccc34)CC2)NC1C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1
InChIKey: NBHVVONHSRLZIE-AATRIKPKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 536.6, ALogP 4.98, HBA 3, HBD 3, PSA 77.23, QED 0.33
Compound (SMILES): NC(=O)C(NC1CCP(=O)(c2ccccc2)CC1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1
InChIKey: LDEBIWOXDWVGAS-VOTSOKGWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 533.53, ALogP 3.65, HBA 4, HBD 2, PSA 92.5, QED 0.32
Compound (SMILES): NC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)C1
InChIKey: BCYFHAGPLKUFAF-BJMVGYQFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 510.56, ALogP 4.23, HBA 3, HBD 3, PSA 91.22, QED 0.33
Compound (SMILES): NC(=O)C(NC1Cc2ccccc2C1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1
InChIKey: HRPOQPDBCIAAKU-AATRIKPKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 457.5, ALogP 2.97, HBA 3, HBD 2, PSA 75.43, QED 0.52
Compound (SMILES): NC(=O)C(NC1CCc2ccccc21)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1
InChIKey: REYOKDJNEKBDIB-VMPITWQZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 457.5, ALogP 3.49, HBA 3, HBD 2, PSA 75.43, QED 0.52
Compound (SMILES): NC(=O)C(NC1CCC(c2ccccc2)C1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1
InChIKey: UEOZYVWQNNCYMF-RMKNXTFCSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 485.55, ALogP 4.14, HBA 3, HBD 2, PSA 75.43, QED 0.46
Compound (SMILES): NC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIKey: AULVCSFMTFTXKC-XNTDXEJSSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 484.64, ALogP 4.59, HBA 3, HBD 3, PSA 91.22, QED 0.43
Compound (SMILES): NC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)CCc2ccccc2)CC1
InChIKey: UVFPQOXJGOMRCK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 486.66, ALogP 4.51, HBA 3, HBD 3, PSA 91.22, QED 0.44
Compound (SMILES): NC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)C2CC2c2ccccc2)CC1
InChIKey: UXVXSJBUVDBIMX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 498.67, ALogP 4.68, HBA 3, HBD 3, PSA 91.22, QED 0.44
Compound (SMILES): NC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)Cc2ccccc2)CC1
InChIKey: ZMQDZIBGZXJYFK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 472.63, ALogP 4.12, HBA 3, HBD 3, PSA 91.22, QED 0.48
Compound (SMILES): NC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)c2ccccc2)CC1
InChIKey: WEQVPHPZIZXNLS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 458.61, ALogP 4.19, HBA 3, HBD 3, PSA 91.22, QED 0.52
Compound (SMILES): NC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)Nc2ccccc2)CC1
InChIKey: HYYKYUXOHZXPGO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 9572 nM (pChEMBL 5.019999980926514)
Descriptors: MW 473.62, ALogP 4.58, HBA 3, HBD 4, PSA 103.25, QED 0.42
Compound (SMILES): NC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(Cc2ccccc2)CC1
InChIKey: WDTVDUQMUDQWLS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 444.62, ALogP 4.55, HBA 3, HBD 3, PSA 74.15, QED 0.5
Compound (SMILES): NC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2ccc(F)cc2)CC1
InChIKey: DGHYFBXFQMJKRH-VGOFMYFVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 502.63, ALogP 4.73, HBA 3, HBD 3, PSA 91.22, QED 0.41
Compound (SMILES): NC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2cccc(F)c2)CC1
InChIKey: WLIKADIVQYNCGS-MDWZMJQESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 502.63, ALogP 4.73, HBA 3, HBD 3, PSA 91.22, QED 0.41
Compound (SMILES): NC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2ccccc2F)CC1
InChIKey: WWUOLSKXTFOIAL-SDNWHVSQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 502.63, ALogP 4.73, HBA 3, HBD 3, PSA 91.22, QED 0.41
Compound (SMILES): NC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2ccc(Cl)cc2)CC1
InChIKey: MOOUNTOBBABIFU-VGOFMYFVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 519.09, ALogP 5.24, HBA 3, HBD 3, PSA 91.22, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C/C(=O)N2CCC(C(NC3CCC(c4c[nH]c5ccccc45)CC3)C(N)=O)CC2)cc1
InChIKey: UJRYXHXQRMDXJR-OVCLIPMQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 562.74, ALogP 3.99, HBA 5, HBD 3, PSA 125.36, QED 0.36
Compound (SMILES): NC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)CC1
InChIKey: UPPWPMDASXRHMH-VGOFMYFVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 552.64, ALogP 5.61, HBA 3, HBD 3, PSA 91.22, QED 0.33
Compound (SMILES): NC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: STFZXNFAUSAZFQ-VGOFMYFVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 568.64, ALogP 5.49, HBA 4, HBD 3, PSA 100.45, QED 0.31
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)N2CCC(C(NC3CCC(c4c[nH]c5ccccc45)CC3)C(N)=O)CC2)cc1
InChIKey: MKWNYUAEANRWHY-CXUHLZMHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 527.71, ALogP 4.66, HBA 4, HBD 3, PSA 94.46, QED 0.37
Compound (SMILES): NC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2c(F)cccc2F)CC1
InChIKey: QAGSVJPHOMMDJM-OUKQBFOZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 520.62, ALogP 4.87, HBA 3, HBD 3, PSA 91.22, QED 0.39
Compound (SMILES): NC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2ccc(F)c(F)c2)CC1
InChIKey: COKYMMANPAVKDA-WUXMJOGZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 520.62, ALogP 4.87, HBA 3, HBD 3, PSA 91.22, QED 0.39
Compound (SMILES): NC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2cc(F)cc(F)c2)CC1
InChIKey: IVUXLLAISPCXRU-BJMVGYQFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 520.62, ALogP 4.87, HBA 3, HBD 3, PSA 91.22, QED 0.39
Compound (SMILES): NC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C\c2cc(F)cc(F)c2)CC1
InChIKey: IVUXLLAISPCXRU-YHYXMXQVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 520.62, ALogP 4.87, HBA 3, HBD 3, PSA 91.22, QED 0.39
Compound (SMILES): CCCOc1cc(C(F)(F)F)cc2c1n(C)/c(=N/c1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: UECFQNMLGNHNSO-JYUHDHNASA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 4 to 12 hrs by scintillation counting
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 634.54, ALogP 5.73, HBA 9, HBD 2, PSA 124.24, QED 0.2
Compound (SMILES): CCCOc1cc(Cl)cc2c1n(C)/c(=N/c1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: OTDAFCWROVFKOL-FSRJSHLRSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 4 to 12 hrs by scintillation counting
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 600.99, ALogP 5.37, HBA 9, HBD 2, PSA 124.24, QED 0.23
Compound (SMILES): CCCCOc1cc(C(F)(F)F)cc2c1n(C)/c(=N/c1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: JTQRIZQNRZXQFL-RLANJUCJSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 4 to 12 hrs by scintillation counting
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 648.57, ALogP 6.12, HBA 9, HBD 2, PSA 124.24, QED 0.14
Compound (SMILES): CCCCOc1cc(Cl)cc2c1n(C)/c(=N/c1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: VCHNTBKFHNYLDD-KGGMANCPSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 4 to 12 hrs by scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 615.02, ALogP 5.76, HBA 9, HBD 2, PSA 124.24, QED 0.19
Compound (SMILES): CC(C)Oc1cc(Cl)cc2c1n(C)/c(=N/c1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: FGBOTPMNHNVKKB-FSRJSHLRSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 4 to 12 hrs by scintillation counting
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 600.99, ALogP 5.37, HBA 9, HBD 2, PSA 124.24, QED 0.25
Compound (SMILES): CCCOc1cc(C(F)(F)F)cc2c1n(C)/c(=N/c1ccc(C(C)(C)C)cc1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: LOKUGNIDKBRXJC-MJPNWULPSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 4 to 12 hrs by scintillation counting
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 606.65, ALogP 6.13, HBA 8, HBD 2, PSA 115.01, QED 0.22
Compound (SMILES): CCCOc1cc(C(F)(F)F)cc2c1n(C)/c(=N/c1ccc(C(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: UDEHONWVRSTECM-JYUHDHNASA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 4 to 12 hrs by scintillation counting
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 618.54, ALogP 5.85, HBA 8, HBD 2, PSA 115.01, QED 0.21
Compound (SMILES): CCCOc1cc(C(F)(F)F)cc2c1n(C)/c(=N/c1cccc(OC(F)(F)F)c1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: VIJRPPVGXZJVDJ-JYUHDHNASA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 4 to 12 hrs by scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 634.54, ALogP 5.73, HBA 9, HBD 2, PSA 124.24, QED 0.2
Compound (SMILES): CCCOc1cc(C(F)(F)F)cc2c1n(C)/c(=N/c1cccc(C(F)(F)F)c1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: PUAAXTJWPWHQRM-JYUHDHNASA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 4 to 12 hrs by scintillation counting
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 618.54, ALogP 5.85, HBA 8, HBD 2, PSA 115.01, QED 0.21
Compound (SMILES): CCCOc1cc(C(F)(F)F)cc2c1n(C)/c(=N/c1ccc(C)c(C(F)(F)F)c1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: FLEUGHOUWAEKGC-RLANJUCJSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 4 to 12 hrs by scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 632.57, ALogP 6.16, HBA 8, HBD 2, PSA 115.01, QED 0.2
Compound (SMILES): CCCOc1cc(C(F)(F)F)cc2c1n(C)/c(=N/c1ccc(F)c(C(F)(F)F)c1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: HRTZGQKOWDJYQX-QYVLQNAGSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 4 to 12 hrs by scintillation counting
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 636.53, ALogP 5.99, HBA 8, HBD 2, PSA 115.01, QED 0.2
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)c2ccc(OC(F)(F)F)cc2)nc2cc(Cl)c(Cl)cc21
InChIKey: IZJLBULLZLBHEH-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 4 to 12 hrs by scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 577.35, ALogP 5.88, HBA 8, HBD 2, PSA 113.85, QED 0.25
Compound (SMILES): CCCCCC(=O)[C@@H](O)CC
InChIKey: GWTLAJYERXCEGB-QMMMGPOBSA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Agonist activity at CqsS receptor in cqsA-deficient, luxQ-deficient Vibrio cholerae MM920 harboring cosmid pBB1 carrying Vibrio harveyi luxCDABE gene assessed as induction of quorum sensing regulated bioluminescence after 4 hrs by scintillation counting
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 158.24, ALogP 1.91, HBA 2, HBD 1, PSA 37.3, QED 0.6
Compound (SMILES): CCCCCCC(=O)[C@@H](O)CC
InChIKey: CSZVSWOBRXXFAE-VIFPVBQESA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Agonist activity at CqsS receptor in cqsA-deficient, luxQ-deficient Vibrio cholerae MM920 harboring cosmid pBB1 carrying Vibrio harveyi luxCDABE gene assessed as induction of quorum sensing regulated bioluminescence after 4 hrs by scintillation counting
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 172.27, ALogP 2.3, HBA 2, HBD 1, PSA 37.3, QED 0.6
Compound (SMILES): CCCCCCCC(=O)[C@@H](O)CC
InChIKey: QCXZLPPMMJTYLV-JTQLQIEISA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Agonist activity at CqsS receptor in cqsA-deficient, luxQ-deficient Vibrio cholerae MM920 harboring cosmid pBB1 carrying Vibrio harveyi luxCDABE gene assessed as induction of quorum sensing regulated bioluminescence after 4 hrs by scintillation counting
Measurement: EC50 = 9450 nM (pChEMBL 5.03000020980835)
Descriptors: MW 186.29, ALogP 2.69, HBA 2, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): CCCCCCCC(=O)[C@H](O)CC
InChIKey: QCXZLPPMMJTYLV-SNVBAGLBSA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Agonist activity at CqsS receptor in cqsA-deficient, luxQ-deficient Vibrio cholerae MM920 harboring cosmid pBB1 carrying Vibrio harveyi luxCDABE gene assessed as induction of quorum sensing regulated bioluminescence after 4 hrs by scintillation counting
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 186.29, ALogP 2.69, HBA 2, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): CCCCCCCCC(=O)[C@@H](O)CC
InChIKey: XWVPMEADCKKVQX-NSHDSACASA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Agonist activity at CqsS receptor in cqsA-deficient, luxQ-deficient Vibrio cholerae MM920 harboring cosmid pBB1 carrying Vibrio harveyi luxCDABE gene assessed as induction of quorum sensing regulated bioluminescence after 4 hrs by scintillation counting
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 200.32, ALogP 3.08, HBA 2, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): CCCCCCCCC(=O)[C@H](O)CC
InChIKey: XWVPMEADCKKVQX-LLVKDONJSA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Agonist activity at CqsS receptor in cqsA-deficient, luxQ-deficient Vibrio cholerae MM920 harboring cosmid pBB1 carrying Vibrio harveyi luxCDABE gene assessed as induction of quorum sensing regulated bioluminescence after 4 hrs by scintillation counting
Measurement: EC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 200.32, ALogP 3.08, HBA 2, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): CCCCCCCCCC(=O)[C@@H](O)CC
InChIKey: OWRHIIOUJRCXDH-LBPRGKRZSA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Agonist activity at CqsS receptor in cqsA-deficient, luxQ-deficient Vibrio cholerae MM920 harboring cosmid pBB1 carrying Vibrio harveyi luxCDABE gene assessed as induction of quorum sensing regulated bioluminescence after 4 hrs by scintillation counting
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 214.35, ALogP 3.47, HBA 2, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): CCCCCCCCCC(=O)[C@H](O)CC
InChIKey: OWRHIIOUJRCXDH-GFCCVEGCSA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Agonist activity at CqsS receptor in cqsA-deficient, luxQ-deficient Vibrio cholerae MM920 harboring cosmid pBB1 carrying Vibrio harveyi luxCDABE gene assessed as induction of quorum sensing regulated bioluminescence after 4 hrs by scintillation counting
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 214.35, ALogP 3.47, HBA 2, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): CCCCCCCCCCC(=O)[C@@H](O)CC
InChIKey: BLMIWNACNNEXDP-ZDUSSCGKSA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Agonist activity at CqsS receptor in cqsA-deficient, luxQ-deficient Vibrio cholerae MM920 harboring cosmid pBB1 carrying Vibrio harveyi luxCDABE gene assessed as induction of quorum sensing regulated bioluminescence after 4 hrs by scintillation counting
Measurement: EC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 228.38, ALogP 3.86, HBA 2, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): CCCCCCCCCCCCC(=O)[C@@H](O)CC
InChIKey: BYVWJIVWLZOQNB-HNNXBMFYSA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Agonist activity at CqsS receptor in cqsA-deficient, luxQ-deficient Vibrio cholerae MM920 harboring cosmid pBB1 carrying Vibrio harveyi luxCDABE gene assessed as induction of quorum sensing regulated bioluminescence after 4 hrs by scintillation counting
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 256.43, ALogP 4.64, HBA 2, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): CCCCCCCCCC(=O)C(=O)CC
InChIKey: DPYKXOIMVHNHBJ-UHFFFAOYSA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Agonist activity at CqsS receptor in cqsA-deficient, luxQ-deficient Vibrio cholerae MM920 harboring cosmid pBB1 carrying Vibrio harveyi luxCDABE gene assessed as induction of quorum sensing regulated bioluminescence after 4 hrs by scintillation counting
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 212.33, ALogP 3.68, HBA 2, HBD 0, PSA 34.14, QED 0.41
Compound (SMILES): CCCCCCCCCC(O)C(O)CC
InChIKey: WLOFFYNHESQKJH-UHFFFAOYSA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Agonist activity at CqsS receptor in cqsA-deficient, luxQ-deficient Vibrio cholerae MM920 harboring cosmid pBB1 carrying Vibrio harveyi luxCDABE gene assessed as induction of quorum sensing regulated bioluminescence after 4 hrs by scintillation counting
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 216.36, ALogP 3.26, HBA 2, HBD 2, PSA 40.46, QED 0.55