lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1cccs1)Nc1ccc2c(c1)C(=O)N(O)C(=O)C2C(=O)NCc1ccc(F)cc1
InChIKey: FETODTDMXFLGOD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 467.48, ALogP 2.84, HBA 6, HBD 3, PSA 115.81, QED 0.29
Compound (SMILES): CCCCCCNC(=O)c1c(O)n(O)c(=O)c2cc([N+](=O)[O-])ccc12
InChIKey: PUEIRXVBUZGXFU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 349.34, ALogP 2.16, HBA 7, HBD 3, PSA 134.7, QED 0.3
Compound (SMILES): O=C(Nc1ccccc1)c1c(O)n(O)c(=O)c2cc([N+](=O)[O-])ccc12
InChIKey: YEMSFVVYSAHUHY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 341.28, ALogP 2.1, HBA 7, HBD 3, PSA 134.7, QED 0.38
Compound (SMILES): O=C(NCc1ccccc1)c1c(O)n(O)c(=O)c2cc([N+](=O)[O-])ccc12
InChIKey: FRXSLEMPODHQLS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 355.31, ALogP 1.78, HBA 7, HBD 3, PSA 134.7, QED 0.37
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1c(O)n(O)c(=O)c2cc([N+](=O)[O-])ccc12
InChIKey: SYALTUKDNUYHMK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 359.27, ALogP 2.24, HBA 7, HBD 3, PSA 134.7, QED 0.37
Compound (SMILES): O=C(NCCc1ccc(F)cc1)c1c(O)n(O)c(=O)c2cc([N+](=O)[O-])ccc12
InChIKey: NWNSHXWDHQZYQX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 387.32, ALogP 1.96, HBA 7, HBD 3, PSA 134.7, QED 0.35
Compound (SMILES): COc1ccc(CNC(=O)c2c(O)n(O)c(=O)c3cc([N+](=O)[O-])ccc23)cc1
InChIKey: WJQHJGWVZWXZIU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 385.33, ALogP 1.79, HBA 8, HBD 3, PSA 143.93, QED 0.34
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(=O)N(O)C(=O)C2C(=O)NCc1ccc(F)cc1
InChIKey: IZFVBHHOUWMJID-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 385.35, ALogP 1.56, HBA 5, HBD 3, PSA 115.81, QED 0.42
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)N(O)C(=O)C2C(=O)NCc1ccc(F)cc1)c1ccccc1
InChIKey: OMSNIRXSLGYCPH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 447.42, ALogP 2.85, HBA 5, HBD 3, PSA 115.81, QED 0.32
Compound (SMILES): COc1ccc2c(c1)C(=O)N(O)C(=O)C2C(=O)NCc1ccc(F)cc1
InChIKey: WMBKQYWRPPGSCC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 358.33, ALogP 1.61, HBA 5, HBD 2, PSA 95.94, QED 0.49
Compound (SMILES): COc1ccc2c(C(=O)NCc3ccc(F)cc3)c(O)n(O)c(=O)c2c1
InChIKey: LQIFQLWSECZXKO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 358.33, ALogP 2.02, HBA 6, HBD 3, PSA 100.79, QED 0.62
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1c(O)n(O)c(=O)c2ccc([N+](=O)[O-])cc12
InChIKey: DIWJTYNCAQGKHZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 373.3, ALogP 1.92, HBA 7, HBD 3, PSA 134.7, QED 0.36
Compound (SMILES): Nc1ccc2c(c1)C(=O)N(O)C(=O)C2C(=O)NCc1ccc(F)cc1
InChIKey: ASPUMZATXCLVBT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 343.31, ALogP 1.18, HBA 5, HBD 3, PSA 112.73, QED 0.34
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1C(=O)N(O)C(=O)c2cc(F)ccc21
InChIKey: BUZMGWVENCPVAN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 346.29, ALogP 1.74, HBA 4, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1C(=O)N(O)C(=O)c2ccc(F)cc21
InChIKey: MIULFLCLXWKSRI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 346.29, ALogP 1.74, HBA 4, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1C(=O)N(O)C(=O)c2c(F)cccc21
InChIKey: UUTIHNKOBSUYFJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 346.29, ALogP 1.74, HBA 4, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1C(=O)N(O)C(=O)c2cc(Cl)ccc21
InChIKey: MBWANSDGXAMIAB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 362.74, ALogP 2.25, HBA 4, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1C(=O)N(O)C(=O)c2cc(Br)ccc21
InChIKey: JZTZUYBNGPNGBR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 407.2, ALogP 2.36, HBA 4, HBD 2, PSA 86.71, QED 0.46
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1C(=O)N(O)C(=O)c2cc(C(F)(F)F)ccc21
InChIKey: KUJQXKRJIMBEPJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 396.3, ALogP 2.62, HBA 4, HBD 2, PSA 86.71, QED 0.36
Compound (SMILES): N#Cc1ccc2c(C(=O)NCc3ccc(F)cc3)c(O)n(O)c(=O)c2c1
InChIKey: FCQUSWOKMNZEQC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 353.31, ALogP 1.89, HBA 6, HBD 3, PSA 115.35, QED 0.62
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(n2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1
InChIKey: GSOATEFLZUCBES-AJQTZOPKSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of alpha-CGRP-induced c-AMP formation after 15 mins by radioimmunoassay
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 883.64, ALogP 3.24, HBA 10, HBD 5, PSA 198.99, QED 0.13
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](Cc1cc2ccccc2s1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1
InChIKey: ABEOUDUTXXUZON-OIDHKYIRSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-hCGRP from CGRP receptor in human SK-N-MC cell membranes after 2 hrs by scintillation counting analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 751.96, ALogP 4.39, HBA 8, HBD 4, PSA 156.24, QED 0.16
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](Cc1cc2ccccc2s1)NC(=O)N1CCC(n2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1
InChIKey: FDBAKQVBPQKPKG-SZAHLOSFSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-hCGRP from CGRP receptor in human SK-N-MC cell membranes after 2 hrs by scintillation counting analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 765.94, ALogP 3.22, HBA 10, HBD 4, PSA 178.76, QED 0.14
Compound (SMILES): O=C1CCCc2cc(OCc3ccccc3)ccc21
InChIKey: SAYPPJQQGVXKAP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate assessed as 4-hydroxyquinoline production after 30 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 252.31, ALogP 3.78, HBA 2, HBD 0, PSA 26.3, QED 0.83
Compound (SMILES): O=C1CCCc2cc(OCc3cccc(F)c3)ccc21
InChIKey: JGBRRHCQYUOPDJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate assessed as 4-hydroxyquinoline production after 30 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 270.3, ALogP 3.92, HBA 2, HBD 0, PSA 26.3, QED 0.84
Compound (SMILES): O=C1CCCc2cc(OCc3ccc(F)cc3)ccc21
InChIKey: OJOVCIYZZGJNJH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric method
Measurement: IC50 = 12.55 nM (pChEMBL 7.900000095367432)
Descriptors: MW 270.3, ALogP 3.92, HBA 2, HBD 0, PSA 26.3, QED 0.84
Compound (SMILES): O=C1CCCc2cc(OCc3cccc(Cl)c3)ccc21
InChIKey: QYNDAVAVQAWVPD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate assessed as 4-hydroxyquinoline production after 30 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 286.76, ALogP 4.44, HBA 2, HBD 0, PSA 26.3, QED 0.83
Compound (SMILES): O=C1CCCc2cc(OCc3ccc(Cl)cc3)ccc21
InChIKey: HEIYQEPVCOFWEN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 286.76, ALogP 4.44, HBA 2, HBD 0, PSA 26.3, QED 0.83
Compound (SMILES): O=C1CCCc2cc(OCc3cccc(Br)c3)ccc21
InChIKey: XEWIJBLUIQWBRA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate assessed as 4-hydroxyquinoline production after 30 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 331.21, ALogP 4.55, HBA 2, HBD 0, PSA 26.3, QED 0.82
Compound (SMILES): O=C1CCCc2cc(OCc3ccc(Br)cc3)ccc21
InChIKey: OOMNJGBWGCFPMX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate assessed as 4-hydroxyquinoline production after 30 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 331.21, ALogP 4.55, HBA 2, HBD 0, PSA 26.3, QED 0.82
Compound (SMILES): O=C1CCCc2cc(OCc3cccc(I)c3)ccc21
InChIKey: KIBIRZJNUQTZDW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate assessed as 4-hydroxyquinoline production after 30 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 378.21, ALogP 4.39, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): O=C1CCCc2cc(OCc3ccc(I)cc3)ccc21
InChIKey: NGGGCCBWQXZVJE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate assessed as 4-hydroxyquinoline production after 30 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 378.21, ALogP 4.39, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): Cc1ccc(COc2ccc3c(c2)CCCC3=O)cc1
InChIKey: LTDMZNGQZUFXRU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate assessed as 4-hydroxyquinoline production after 30 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 266.34, ALogP 4.09, HBA 2, HBD 0, PSA 26.3, QED 0.84
Compound (SMILES): N#Cc1cccc(COc2ccc3c(c2)CCCC3=O)c1
InChIKey: QNDNWBBHMYWEIC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate assessed as 4-hydroxyquinoline production after 30 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 277.32, ALogP 3.66, HBA 3, HBD 0, PSA 50.09, QED 0.86
Compound (SMILES): N#Cc1ccc(COc2ccc3c(c2)CCCC3=O)cc1
InChIKey: BOYGOBOOVIZFGL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate assessed as 4-hydroxyquinoline production after 30 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 277.32, ALogP 3.66, HBA 3, HBD 0, PSA 50.09, QED 0.86
Compound (SMILES): O=C1CCCc2cc(OCc3ccc(C(F)(F)F)cc3)ccc21
InChIKey: UTEDDJUDCGTJPP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate assessed as 4-hydroxyquinoline production after 30 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 320.31, ALogP 4.8, HBA 2, HBD 0, PSA 26.3, QED 0.81
Compound (SMILES): O=C1CCCc2cc(OCCc3ccccc3)ccc21
InChIKey: LPWZNRVUIMFZPF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate assessed as 4-hydroxyquinoline production after 30 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 266.34, ALogP 3.83, HBA 2, HBD 0, PSA 26.3, QED 0.84
Compound (SMILES): O=C1CCCc2cc(OCCCc3ccccc3)ccc21
InChIKey: GXATZIUGTFWVCL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate assessed as 4-hydroxyquinoline production after 30 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 280.37, ALogP 4.22, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): O=C1CCCc2cc(O)ccc21
InChIKey: FNSQPQKPPGALFA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate assessed as 4-hydroxyquinoline production after 30 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 43800 nM (pChEMBL 4.360000133514404)
Descriptors: MW 162.19, ALogP 1.91, HBA 2, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2Nc1ccccc1
InChIKey: XTIQMHFSRMXIJU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX using arachidonic acid as substrate measured as H2DCFDA conversion to 2',7'-dichlorofluorescein preincubated for 10 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 303.3, ALogP 2.16, HBA 5, HBD 1, PSA 101.67, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2Nc1cccc(Cl)c1
InChIKey: NVHGWODQAURQLD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX using arachidonic acid as substrate measured as H2DCFDA conversion to 2',7'-dichlorofluorescein preincubated for 10 mins by fluorescence spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 337.74, ALogP 2.81, HBA 5, HBD 1, PSA 101.67, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2Nc1cccc(Br)c1
InChIKey: SHUUNPSCBHSWDW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX using arachidonic acid as substrate measured as H2DCFDA conversion to 2',7'-dichlorofluorescein preincubated for 10 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 382.19, ALogP 2.92, HBA 5, HBD 1, PSA 101.67, QED 0.64
Compound (SMILES): COc1ccc(NC2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)cc1
InChIKey: PNXDIDRJVPEDOO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX using arachidonic acid as substrate measured as H2DCFDA conversion to 2',7'-dichlorofluorescein preincubated for 10 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 333.33, ALogP 2.16, HBA 6, HBD 1, PSA 110.9, QED 0.68
Compound (SMILES): COc1ccc(NC2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)cc1OC
InChIKey: DFSPGKFAPKOCMI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX using arachidonic acid as substrate measured as H2DCFDA conversion to 2',7'-dichlorofluorescein preincubated for 10 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 363.35, ALogP 2.17, HBA 7, HBD 1, PSA 120.13, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2NCc1cccc(Br)c1
InChIKey: GVCWMJRFSPFAMA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX using arachidonic acid as substrate measured as H2DCFDA conversion to 2',7'-dichlorofluorescein preincubated for 10 mins by fluorescence spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.22, ALogP 2.6, HBA 5, HBD 1, PSA 101.67, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2Nc1cccc2ccccc12
InChIKey: HKHZOBAHICTUGV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX using arachidonic acid as substrate measured as H2DCFDA conversion to 2',7'-dichlorofluorescein preincubated for 10 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 353.36, ALogP 3.31, HBA 5, HBD 1, PSA 101.67, QED 0.56
Compound (SMILES): Cc1ccccc1NC1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc21
InChIKey: YWJMERHDHWHXPI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX using arachidonic acid as substrate measured as H2DCFDA conversion to 2',7'-dichlorofluorescein preincubated for 10 mins by fluorescence spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 317.33, ALogP 2.46, HBA 5, HBD 1, PSA 101.67, QED 0.68
Compound (SMILES): CC(C)c1cccc(NC2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)c1
InChIKey: VVSPZGQEMQXPMS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX using arachidonic acid as substrate measured as H2DCFDA conversion to 2',7'-dichlorofluorescein preincubated for 10 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 345.38, ALogP 3.28, HBA 5, HBD 1, PSA 101.67, QED 0.68
Compound (SMILES): CC(C)(C)c1cccc(NC2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)c1
InChIKey: DJLVDFIUAVHYNO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX using arachidonic acid as substrate measured as H2DCFDA conversion to 2',7'-dichlorofluorescein preincubated for 10 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 359.41, ALogP 3.45, HBA 5, HBD 1, PSA 101.67, QED 0.65
Compound (SMILES): COc1cccc(NC2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)c1
InChIKey: DFCRBYSNWULNPV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX using arachidonic acid as substrate measured as H2DCFDA conversion to 2',7'-dichlorofluorescein preincubated for 10 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 333.33, ALogP 2.16, HBA 6, HBD 1, PSA 110.9, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2Nc1cccc(-c2ccccc2)c1
InChIKey: QAZRYYZMAAGOHN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX using arachidonic acid as substrate measured as H2DCFDA conversion to 2',7'-dichlorofluorescein preincubated for 10 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 379.4, ALogP 3.82, HBA 5, HBD 1, PSA 101.67, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2Nc1cccc2ncccc12
InChIKey: NHYOZPJPIHVPDU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX using arachidonic acid as substrate measured as H2DCFDA conversion to 2',7'-dichlorofluorescein preincubated for 10 mins by fluorescence spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.35, ALogP 2.7, HBA 6, HBD 1, PSA 114.56, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2Nc1cccc2c(Br)cccc12
InChIKey: HFEGXWPIACSBJG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX using arachidonic acid as substrate measured as H2DCFDA conversion to 2',7'-dichlorofluorescein preincubated for 10 mins by fluorescence spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 432.25, ALogP 4.07, HBA 5, HBD 1, PSA 101.67, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2Nc1cccc2c1OCO2
InChIKey: HFGVOLJCUSAJDU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX using arachidonic acid as substrate measured as H2DCFDA conversion to 2',7'-dichlorofluorescein preincubated for 10 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 347.31, ALogP 1.88, HBA 7, HBD 1, PSA 120.13, QED 0.65
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)N1CCCN(c2ncccc2C(F)(F)F)CC1
InChIKey: ORLLCLBYZWKITR-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from human recombinant RBP4 by scintillation proximity assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 428.84, ALogP 4.51, HBA 4, HBD 1, PSA 57.7, QED 0.78
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: WMXYYFAMNGLNBY-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of human recombinant RBP4-transthyretin interaction by FRET analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 412.84, ALogP 5.78, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)C1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: ZOROTGCIKKNGLK-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from human recombinant RBP4 by scintillation proximity assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 413.83, ALogP 4.62, HBA 4, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: PBYGTZDDQVQREH-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from human recombinant RBP4 by scintillation proximity assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 401.35, ALogP 5.74, HBA 1, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): COC(=O)c1cccc(C(=O)N2CCC(c3ccccc3C(F)(F)F)CC2)c1
InChIKey: DUXIVYIFBFJJQJ-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of human recombinant RBP4-transthyretin interaction by FRET analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 391.39, ALogP 4.51, HBA 3, HBD 0, PSA 46.61, QED 0.72
Compound (SMILES): O=C(c1cnccc1C(F)(F)F)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: BYBYRQZDHHFYEK-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of human recombinant RBP4-transthyretin interaction by FRET analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 402.34, ALogP 5.14, HBA 2, HBD 0, PSA 33.2, QED 0.65
Compound (SMILES): FC(F)(F)c1ccnc(N2CCC(c3ccccc3C(F)(F)F)CC2)n1
InChIKey: JOYJBDOUGWZXJT-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of human recombinant RBP4-transthyretin interaction by FRET analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 375.32, ALogP 4.9, HBA 3, HBD 0, PSA 29.02, QED 0.7
Compound (SMILES): Cn1cnc(C(=O)N2CCC(c3ccccc3C(F)(F)F)CC2)c1
InChIKey: UIELQIPHEWIKOL-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from human recombinant RBP4 by scintillation proximity assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 337.35, ALogP 3.46, HBA 3, HBD 0, PSA 38.13, QED 0.84
Compound (SMILES): Cn1cncc1C(=O)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: AREKLXGYRAIMOC-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of human recombinant RBP4-transthyretin interaction by FRET analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 337.35, ALogP 3.46, HBA 3, HBD 0, PSA 38.13, QED 0.84
Compound (SMILES): O=C(c1cc(C(F)(F)F)[nH]n1)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: ADVDYHOKKTUSAH-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of human recombinant RBP4-transthyretin interaction by FRET analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 391.31, ALogP 4.47, HBA 2, HBD 1, PSA 48.99, QED 0.77
Compound (SMILES): O=C(c1nccs1)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: GRQGVAJGHITNBZ-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of human recombinant RBP4-transthyretin interaction by FRET analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 340.37, ALogP 4.18, HBA 3, HBD 0, PSA 33.2, QED 0.82
Compound (SMILES): O=C(c1ccco1)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: XYJQLAUDGZWFOD-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of human recombinant RBP4-transthyretin interaction by FRET analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 323.31, ALogP 4.32, HBA 2, HBD 0, PSA 33.45, QED 0.82
Compound (SMILES): COC(=O)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: KQGWZWJXRAHHCY-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from human recombinant RBP4 by scintillation proximity assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 406.4, ALogP 4.9, HBA 3, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(CCC(=O)O)cn2)c1
InChIKey: IUVIMJCFODBBCO-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by calcium flux assay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 361.44, ALogP 4.96, HBA 3, HBD 1, PSA 59.42, QED 0.65
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(CCC(=O)O)nc2)c1
InChIKey: QZQNRYAAFCCMPX-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by calcium flux assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 361.44, ALogP 4.96, HBA 3, HBD 1, PSA 59.42, QED 0.65
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(CCC(=O)O)s2)c1
InChIKey: URSOBHRUTRGXRS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by calcium flux assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 366.48, ALogP 5.63, HBA 3, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ncc(CCC(=O)O)s2)c1
InChIKey: UAJDBHHVDCSZCC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by calcium flux assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 367.47, ALogP 5.02, HBA 4, HBD 1, PSA 59.42, QED 0.64
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2cnc(CCC(=O)O)cn2)c1
InChIKey: HQMHKIMMZMBUTR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by calcium flux assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 362.43, ALogP 4.36, HBA 4, HBD 1, PSA 72.31, QED 0.68
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(CCC(=O)O)nn2)c1
InChIKey: JRXNFNFBMKDQMP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by calcium flux assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 362.43, ALogP 4.36, HBA 4, HBD 1, PSA 72.31, QED 0.68
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ncc(CCC(=O)O)cn2)c1
InChIKey: BZEUQTZFFNFICD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by calcium flux assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 362.43, ALogP 4.36, HBA 4, HBD 1, PSA 72.31, QED 0.68
Compound (SMILES): Cc1cc(OCc2cccc(-c3c(C)cccc3C)c2)ncc1CCC(=O)O
InChIKey: OMYQXNLDABQIEJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by calcium flux assay
Measurement: EC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 375.47, ALogP 5.27, HBA 3, HBD 1, PSA 59.42, QED 0.61
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(C)n2)c1
InChIKey: PEFIIHRYYGPWMH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by calcium flux assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 375.47, ALogP 5.27, HBA 3, HBD 1, PSA 59.42, QED 0.61
Compound (SMILES): Cc1cc(CCC(=O)O)cnc1OCc1cccc(-c2c(C)cccc2C)c1
InChIKey: USHXEJGXRGULDW-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by calcium flux assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 375.47, ALogP 5.27, HBA 3, HBD 1, PSA 59.42, QED 0.61
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(CC(F)C(=O)O)cn2)c1
InChIKey: IFDASFUXVDHKSQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by calcium flux assay
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 379.43, ALogP 4.91, HBA 3, HBD 1, PSA 59.42, QED 0.63
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(CC(C)C(=O)O)cn2)c1
InChIKey: WXEXQEIQTNDFEU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by calcium flux assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 375.47, ALogP 5.21, HBA 3, HBD 1, PSA 59.42, QED 0.62
Compound (SMILES): COC(Cc1ccc(OCc2cccc(-c3c(C)cccc3C)c2)nc1)C(=O)O
InChIKey: XLGGWUXDDUZNHG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by calcium flux assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 391.47, ALogP 4.59, HBA 4, HBD 1, PSA 68.65, QED 0.61
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(C(F)CC(=O)O)cn2)c1
InChIKey: MQHZAEPCABTXAM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by calcium flux assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 379.43, ALogP 5.43, HBA 3, HBD 1, PSA 59.42, QED 0.59
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(C(C)CC(=O)O)cn2)c1
InChIKey: JWCPDXBJZQNJFN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by calcium flux assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 375.47, ALogP 5.52, HBA 3, HBD 1, PSA 59.42, QED 0.59
Compound (SMILES): CCOC(CC(=O)O)c1ccc(OCc2cccc(-c3c(C)cccc3C)c2)nc1
InChIKey: LVYLRAFWECKTKT-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by calcium flux assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 405.49, ALogP 5.5, HBA 4, HBD 1, PSA 68.65, QED 0.51
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2cc3c(cn2)C(CC(=O)O)OC3)c1
InChIKey: BXUPSQCAUMEOTH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by calcium flux assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 389.45, ALogP 4.99, HBA 4, HBD 1, PSA 68.65, QED 0.64
Compound (SMILES): CCOC(CC(=O)O)c1ccc(OCc2ccccc2)nc1
InChIKey: OMDBGSHEULCSDV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by calcium flux assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 301.34, ALogP 3.21, HBA 4, HBD 1, PSA 68.65, QED 0.81
Compound (SMILES): CCOC(CC(=O)O)c1ccc(OCc2ccccc2C)cc1
InChIKey: WQMYKBGTTBVBQN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by calcium flux assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 314.38, ALogP 4.13, HBA 3, HBD 1, PSA 55.76, QED 0.8
Compound (SMILES): CCOC(CC(=O)O)c1ccc(OCc2cccc(C)c2)cc1
InChIKey: PMWLRBOJRSICTR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by calcium flux assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 314.38, ALogP 4.13, HBA 3, HBD 1, PSA 55.76, QED 0.8
Compound (SMILES): CCOC(CC(=O)O)c1ccc(OCc2ccc(C)cc2)cc1
InChIKey: ABIQGAQPWFFGHU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by calcium flux assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 314.38, ALogP 4.13, HBA 3, HBD 1, PSA 55.76, QED 0.8
Compound (SMILES): Cc1ccc2c(c1)nc(CCc1nc(C)c3ccccn13)n2-c1ccccc1
InChIKey: LYGYNRYVCVISDE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in Sf9 insect cell system assessed as inhibition of cAMP hydrolysis preincubated for 30 mins before substrate addition measured after 60 mins by HTRF assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 366.47, ALogP 5.08, HBA 4, HBD 0, PSA 35.12, QED 0.44
Compound (SMILES): Cc1ccc2c(c1)nc(CCc1ncc3ccccn13)n2-c1ccccc1
InChIKey: NAGFJJRSJXQNJP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in Sf9 insect cell system assessed as inhibition of cAMP hydrolysis preincubated for 30 mins before substrate addition measured after 60 mins by HTRF assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 352.44, ALogP 4.77, HBA 4, HBD 0, PSA 35.12, QED 0.47
Compound (SMILES): Cc1ccc2c(c1)nc(CCc1nc(C)c3ncccn13)n2-c1ccccc1
InChIKey: VOYXDWSUNQJWTO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in Sf9 insect cell system assessed as inhibition of cAMP hydrolysis preincubated for 30 mins before substrate addition measured after 60 mins by HTRF assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 367.46, ALogP 4.47, HBA 5, HBD 0, PSA 48.01, QED 0.47
Compound (SMILES): Cc1ccc2c(c1)nc(CCc1ncc3cccnn13)n2-c1ccccc1
InChIKey: UVMQXAHTUGJOHF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in Sf9 insect cell system assessed as inhibition of cAMP hydrolysis preincubated for 30 mins before substrate addition measured after 60 mins by HTRF assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 353.43, ALogP 4.16, HBA 5, HBD 0, PSA 48.01, QED 0.49
Compound (SMILES): Cc1ccc2c(c1)nc(CCc1nc(C)c3cccnn13)n2-c1ccccc1
InChIKey: CBMGDCXJXDDPNS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in Sf9 insect cell system assessed as inhibition of cAMP hydrolysis preincubated for 30 mins before substrate addition measured after 60 mins by HTRF assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 367.46, ALogP 4.47, HBA 5, HBD 0, PSA 48.01, QED 0.47
Compound (SMILES): Cc1ccc2c(c1)nc(CCn1nc(C)c3cccnc31)n2-c1ccccc1
InChIKey: FBITZLCEEWLMQW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in Sf9 insect cell system assessed as inhibition of cAMP hydrolysis preincubated for 30 mins before substrate addition measured after 60 mins by HTRF assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 367.46, ALogP 4.63, HBA 5, HBD 0, PSA 48.53, QED 0.47
Compound (SMILES): Cc1ccc2c(c1)nc(CCn1c(=O)n(C)c3cccnc31)n2-c1ccccc1
InChIKey: QWXKXVLKJCEDMG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in Sf9 insect cell system assessed as inhibition of cAMP hydrolysis preincubated for 30 mins before substrate addition measured after 60 mins by HTRF assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 383.46, ALogP 3.63, HBA 6, HBD 0, PSA 57.64, QED 0.48
Compound (SMILES): Cc1ccc2c(c1)nc(CCn1c(=O)c(C)nc3cccnc31)n2-c1ccccc1
InChIKey: ABIPYXOEURICTI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in Sf9 insect cell system assessed as inhibition of cAMP hydrolysis preincubated for 30 mins before substrate addition measured after 60 mins by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 395.47, ALogP 3.99, HBA 6, HBD 0, PSA 65.6, QED 0.46
Compound (SMILES): COc1ccc2c(c1)nc(CCn1c(=O)n(C)c3cccnc31)n2-c1ccccc1
InChIKey: QMXCWRCTPGEKMX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in Sf9 insect cell system assessed as inhibition of cAMP hydrolysis preincubated for 30 mins before substrate addition measured after 60 mins by HTRF assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 399.45, ALogP 3.33, HBA 7, HBD 0, PSA 66.87, QED 0.45
Compound (SMILES): COc1ccc2c(c1)nc(CCn1c(=O)n(C)c3cccnc31)n2-c1ccccn1
InChIKey: PMUJUEIYPOAHHW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in Sf9 insect cell system assessed as inhibition of cAMP hydrolysis preincubated for 30 mins before substrate addition measured after 60 mins by HTRF assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 400.44, ALogP 2.72, HBA 8, HBD 0, PSA 79.76, QED 0.45
Compound (SMILES): COc1ccc2c(c1)nc(CCn1c(=O)n(C)c3cccnc31)n2-c1cccnc1
InChIKey: IWSXGMLOOSSPEP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in Sf9 insect cell system assessed as inhibition of cAMP hydrolysis preincubated for 30 mins before substrate addition measured after 60 mins by HTRF assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 400.44, ALogP 2.72, HBA 8, HBD 0, PSA 79.76, QED 0.45
Compound (SMILES): COc1ccc2c(c1)nc(CCn1c(=O)n(C)c3cccnc31)n2-c1ccncc1
InChIKey: PHYXJHKCBIMCKJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in Sf9 insect cell system assessed as inhibition of cAMP hydrolysis preincubated for 30 mins before substrate addition measured after 60 mins by HTRF assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 400.44, ALogP 2.72, HBA 8, HBD 0, PSA 79.76, QED 0.45
Compound (SMILES): Cc1cnc2c(c1)nc(CCn1c(=O)n(C)c3cccnc31)n2-c1ccccc1
InChIKey: UKYWBBBBRUQTHD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in Sf9 insect cell system assessed as inhibition of cAMP hydrolysis preincubated for 30 mins before substrate addition measured after 60 mins by HTRF assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 384.44, ALogP 3.02, HBA 7, HBD 0, PSA 70.53, QED 0.48
Compound (SMILES): COc1cccc2c1nc(CCn1c(=O)n(C)c3cccnc31)n2-c1ccccc1
InChIKey: NJWBURLDPPBZRK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in Sf9 insect cell system assessed as inhibition of cAMP hydrolysis preincubated for 30 mins before substrate addition measured after 60 mins by HTRF assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 399.45, ALogP 3.33, HBA 7, HBD 0, PSA 66.87, QED 0.45
Compound (SMILES): COc1ccnc2c1nc(CCn1c(=O)n(C)c3cccnc31)n2-c1ccccc1
InChIKey: GAXQYLLEWWRTTN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in Sf9 insect cell system assessed as inhibition of cAMP hydrolysis preincubated for 30 mins before substrate addition measured after 60 mins by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 400.44, ALogP 2.72, HBA 8, HBD 0, PSA 79.76, QED 0.45