lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc(F)cc1
InChIKey: HCCLOZIGOHDHLA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 399.47, ALogP 3.62, HBA 4, HBD 3, PSA 91.32, QED 0.56
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc(Cl)cc1
InChIKey: NOJLTMKHIVSHFR-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 415.92, ALogP 4.14, HBA 4, HBD 3, PSA 91.32, QED 0.54
Compound (SMILES): Cc1ccc(C(CC(=O)O)NC(=O)CCCCc2ccc3c(n2)NCCC3)cc1
InChIKey: IYLZCJGQHMLLPT-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 395.5, ALogP 3.79, HBA 4, HBD 3, PSA 91.32, QED 0.56
Compound (SMILES): COc1ccc(C(CC(=O)O)NC(=O)CCCCc2ccc3c(n2)NCCC3)cc1
InChIKey: RLSMGFIEFQMTPO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 411.5, ALogP 3.49, HBA 5, HBD 3, PSA 100.55, QED 0.52
Compound (SMILES): N#Cc1ccc(C(CC(=O)O)NC(=O)CCCCc2ccc3c(n2)NCCC3)cc1
InChIKey: PBBRGHSUTCYOJM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 406.49, ALogP 3.36, HBA 5, HBD 3, PSA 115.11, QED 0.55
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc(C(F)(F)F)cc1
InChIKey: APIKKGOIHMESQS-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 449.47, ALogP 4.5, HBA 4, HBD 3, PSA 91.32, QED 0.49
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc(OC(F)(F)F)cc1
InChIKey: ADHOGOCWYMYMBV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 465.47, ALogP 4.38, HBA 5, HBD 3, PSA 100.55, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(C(CC(=O)O)NC(=O)CCCCc2ccc3c(n2)NCCC3)cc1
InChIKey: KGVFBFPXRYIQHI-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 459.57, ALogP 2.89, HBA 6, HBD 3, PSA 125.46, QED 0.47
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc(-c2ccccc2)cc1
InChIKey: ANHVXOMSUJRVTQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 457.57, ALogP 5.15, HBA 4, HBD 3, PSA 91.32, QED 0.37
Compound (SMILES): N#Cc1cccc(C(CC(=O)O)NC(=O)CCCCc2ccc3c(n2)NCCC3)c1
InChIKey: CCHDZAZXCIHJMH-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 406.49, ALogP 3.36, HBA 5, HBD 3, PSA 115.11, QED 0.55
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cccc(C(F)(F)F)c1
InChIKey: KRLSGXAAVBXUNS-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 449.47, ALogP 4.5, HBA 4, HBD 3, PSA 91.32, QED 0.49
Compound (SMILES): O=C(O)C[C@H](NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cccc(C(F)(F)F)c1
InChIKey: KRLSGXAAVBXUNS-IBGZPJMESA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 449.47, ALogP 4.5, HBA 4, HBD 3, PSA 91.32, QED 0.49
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cccc(C(F)(F)F)c1
InChIKey: KRLSGXAAVBXUNS-LJQANCHMSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.47, ALogP 4.5, HBA 4, HBD 3, PSA 91.32, QED 0.49
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cccc(OC(F)(F)F)c1
InChIKey: SBBQXRAHGMRHHD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 465.47, ALogP 4.38, HBA 5, HBD 3, PSA 100.55, QED 0.45
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cccc(Cl)c1Cl
InChIKey: FFGKQSKYPTZWNF-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 450.37, ALogP 4.79, HBA 4, HBD 3, PSA 91.32, QED 0.48
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc(Cl)c(Cl)c1
InChIKey: CLKNROZINQMWHM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 450.37, ALogP 4.79, HBA 4, HBD 3, PSA 91.32, QED 0.48
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cc(Cl)cc(Cl)c1
InChIKey: NZSZQHHTXGSVGH-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta6 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 450.37, ALogP 4.79, HBA 4, HBD 3, PSA 91.32, QED 0.48
Compound (SMILES): Cc1ccc(C(CC(=O)O)NC(=O)CCCCc2ccc3c(n2)NCCC3)cc1C
InChIKey: IUQPRHFUTQDNBT-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 409.53, ALogP 4.1, HBA 4, HBD 3, PSA 91.32, QED 0.54
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc2c(c1)CCC2
InChIKey: ZTISQJYIMPGHCK-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 421.54, ALogP 3.97, HBA 4, HBD 3, PSA 91.32, QED 0.53
Compound (SMILES): Cc1cc(C)cc(C(CC(=O)O)NC(=O)CCCCc2ccc3c(n2)NCCC3)c1
InChIKey: GWYITMXKBHRSJF-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 409.53, ALogP 4.1, HBA 4, HBD 3, PSA 91.32, QED 0.54
Compound (SMILES): COc1ccc(C(CC(=O)O)NC(=O)CCCCc2ccc3c(n2)NCCC3)cc1OC
InChIKey: UQVXTUIZRQSMCZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 441.53, ALogP 3.5, HBA 6, HBD 3, PSA 109.78, QED 0.46
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc2c(c1)OCO2
InChIKey: FZBGGWKHCWPGOF-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 425.49, ALogP 3.21, HBA 6, HBD 3, PSA 109.78, QED 0.53
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: WKUJBINSWXARAG-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta6 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 483.92, ALogP 5.16, HBA 4, HBD 3, PSA 91.32, QED 0.43
Compound (SMILES): COc1ccccc1CCNCC(=O)N1CCc2ccccc2C1C1CCCCC1
InChIKey: VMAAYDDUTWTYFJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 after 30 mins
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 406.57, ALogP 4.53, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): O=C(CNCC1(O)CCCCC1)N1CCc2ccccc2[C@@H]1C1CCCCC1
InChIKey: ITFCLOBMTXLVCQ-QHCPKHFHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 after 30 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 384.56, ALogP 3.98, HBA 3, HBD 2, PSA 52.57, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc2nc(-n3cc(C=O)c(-c4ccccc4)n3)sc2c1
InChIKey: KQRADMUDFJFMBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydrase assay method
Measurement: Ki = 8806 nM (pChEMBL 5.050000190734863)
Descriptors: MW 384.44, ALogP 2.61, HBA 7, HBD 1, PSA 107.94, QED 0.54
Compound (SMILES): Cc1ccc(-c2nn(-c3nc4ccc(S(N)(=O)=O)cc4s3)cc2C=O)cc1
InChIKey: AZCHOUOIUUAIIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydrase assay method
Measurement: Ki = 7408 nM (pChEMBL 5.130000114440918)
Descriptors: MW 398.47, ALogP 2.92, HBA 7, HBD 1, PSA 107.94, QED 0.53
Compound (SMILES): COc1ccc(-c2nn(-c3nc4ccc(S(N)(=O)=O)cc4s3)cc2C=O)cc1
InChIKey: VONOIJANCIBCCU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydrase assay method
Measurement: Ki = 10316 nM (pChEMBL 4.989999771118164)
Descriptors: MW 414.47, ALogP 2.62, HBA 8, HBD 1, PSA 117.17, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc2nc(-n3cc(C=O)c(-c4ccc(F)cc4)n3)sc2c1
InChIKey: NGSRUBNPADDFMF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydrase assay method
Measurement: Ki = 15690 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.43, ALogP 2.75, HBA 7, HBD 1, PSA 107.94, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc2nc(-n3cc(C=O)c(-c4ccc(Cl)cc4)n3)sc2c1
InChIKey: VCJWIQSKFCCZBA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydrase assay method
Measurement: Ki = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 418.89, ALogP 3.26, HBA 7, HBD 1, PSA 107.94, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc2nc(-n3cc(C=O)c(-c4ccc([N+](=O)[O-])cc4)n3)sc2c1
InChIKey: DYIDWEGAAUNJJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydrase assay method
Measurement: Ki = 2331 nM (pChEMBL 5.630000114440918)
Descriptors: MW 429.44, ALogP 2.52, HBA 9, HBD 1, PSA 151.08, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc2nc(-n3cc(C(=O)O)c(-c4ccccc4)n3)sc2c1
InChIKey: IVUHHVJYLLLZTI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydrase assay method
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 400.44, ALogP 2.49, HBA 7, HBD 2, PSA 128.17, QED 0.54
Compound (SMILES): Cc1ccc(-c2nn(-c3nc4ccc(S(N)(=O)=O)cc4s3)cc2C(=O)O)cc1
InChIKey: QPZZXWJVCVTEHU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydrase assay method
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 414.47, ALogP 2.8, HBA 7, HBD 2, PSA 128.17, QED 0.53
Compound (SMILES): COc1ccc(-c2nn(-c3nc4ccc(S(N)(=O)=O)cc4s3)cc2C(=O)O)cc1
InChIKey: WSQVAPWGXUXOEI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydrase assay method
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 430.47, ALogP 2.5, HBA 8, HBD 2, PSA 137.4, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc2nc(-n3cc(C(=O)O)c(-c4ccc(F)cc4)n3)sc2c1
InChIKey: LULLZYOTEFPUIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydrase assay method
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 418.43, ALogP 2.63, HBA 7, HBD 2, PSA 128.17, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc2nc(-n3cc(C(=O)O)c(-c4ccc(Cl)cc4)n3)sc2c1
InChIKey: GJCNNRMNQRYWAR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydrase assay method
Measurement: Ki = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 434.89, ALogP 3.15, HBA 7, HBD 2, PSA 128.17, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc2nc(-n3cc(C(=O)O)c(-c4ccc([N+](=O)[O-])cc4)n3)sc2c1
InChIKey: OJDFHJWIWFJZGZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydrase assay method
Measurement: Ki = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 445.44, ALogP 2.4, HBA 9, HBD 2, PSA 171.31, QED 0.35
Compound (SMILES): N#Cc1cn(-c2nc3ccc(S(N)(=O)=O)cc3s2)nc1-c1ccccc1
InChIKey: ICHCWKRONKRJHS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydrase assay method
Measurement: Ki = 9818 nM (pChEMBL 5.010000228881836)
Descriptors: MW 381.44, ALogP 2.67, HBA 7, HBD 1, PSA 114.66, QED 0.59
Compound (SMILES): Cc1ccc(-c2nn(-c3nc4ccc(S(N)(=O)=O)cc4s3)cc2C#N)cc1
InChIKey: YOSMGRMRFJGZFA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydrase assay method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 395.47, ALogP 2.98, HBA 7, HBD 1, PSA 114.66, QED 0.57
Compound (SMILES): COc1ccc(-c2nn(-c3nc4ccc(S(N)(=O)=O)cc4s3)cc2C#N)cc1
InChIKey: PTVBOBIBFVUWSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydrase assay method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 411.47, ALogP 2.68, HBA 8, HBD 1, PSA 123.89, QED 0.55
Compound (SMILES): N#Cc1cn(-c2nc3ccc(S(N)(=O)=O)cc3s2)nc1-c1ccc(F)cc1
InChIKey: GVLMKEXABAXFSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydrase assay method
Measurement: Ki = 12108 nM (pChEMBL 4.920000076293945)
Descriptors: MW 399.43, ALogP 2.81, HBA 7, HBD 1, PSA 114.66, QED 0.57
Compound (SMILES): N#Cc1cn(-c2nc3ccc(S(N)(=O)=O)cc3s2)nc1-c1ccc(Cl)cc1
InChIKey: UNUQSUMSGCTBDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydrase assay method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 415.89, ALogP 3.32, HBA 7, HBD 1, PSA 114.66, QED 0.55
Compound (SMILES): N#Cc1cn(-c2nc3ccc(S(N)(=O)=O)cc3s2)nc1-c1ccc([N+](=O)[O-])cc1
InChIKey: DTJCQDJRCNKOLN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydrase assay method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 426.44, ALogP 2.58, HBA 9, HBD 1, PSA 157.8, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc2nc(-n3cc(/C=N/O)c(-c4ccccc4)n3)sc2c1
InChIKey: YNFKWSOBJYKUMO-DJKKODMXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydrase assay method
Measurement: Ki = 28679 nM (pChEMBL 4.539999961853027)
Descriptors: MW 399.46, ALogP 2.6, HBA 8, HBD 2, PSA 123.46, QED 0.31
Compound (SMILES): Cc1ccc(-c2nn(-c3nc4ccc(S(N)(=O)=O)cc4s3)cc2/C=N/O)cc1
InChIKey: LLPRSLPCGOKYPB-AWQFTUOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydrase assay method
Measurement: Ki = 29070 nM (pChEMBL 4.539999961853027)
Descriptors: MW 413.48, ALogP 2.91, HBA 8, HBD 2, PSA 123.46, QED 0.3
Compound (SMILES): COc1ccc(-c2nn(-c3nc4ccc(S(N)(=O)=O)cc4s3)cc2/C=N/O)cc1
InChIKey: YBGCWXAQRGYGHV-AWQFTUOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydrase assay method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 429.48, ALogP 2.61, HBA 9, HBD 2, PSA 132.69, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc2nc(-n3cc(/C=N/O)c(-c4ccc(F)cc4)n3)sc2c1
InChIKey: AXXWWYHZBZVCMD-DNTJNYDQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydrase assay method
Measurement: Ki = 7161 nM (pChEMBL 5.139999866485596)
Descriptors: MW 417.45, ALogP 2.74, HBA 8, HBD 2, PSA 123.46, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc2nc(-n3cc(/C=N/O)c(-c4ccc(Cl)cc4)n3)sc2c1
InChIKey: VQEQZHUYKZAPIF-DNTJNYDQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydrase assay method
Measurement: Ki = 26810 nM (pChEMBL 4.570000171661377)
Descriptors: MW 433.9, ALogP 3.26, HBA 8, HBD 2, PSA 123.46, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc2nc(-n3cc(/C=N/O)c(-c4ccc([N+](=O)[O-])cc4)n3)sc2c1
InChIKey: MEZPBTZDUZEKKK-UFWORHAWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydrase assay method
Measurement: Ki = 23102 nM (pChEMBL 4.639999866485596)
Descriptors: MW 444.45, ALogP 2.51, HBA 10, HBD 2, PSA 166.6, QED 0.21
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCC(CN)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12
InChIKey: PWPNYABQEOGNNC-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) by radiometric assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 451.53, ALogP 2.51, HBA 7, HBD 3, PSA 129.47, QED 0.54
Compound (SMILES): Cc1cc2c(cc1NC1CNC1)N1C(=NNC(=O)[C@H]1C)CO2
InChIKey: YWULJUISHNTGOC-SECBINFHSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human recombinant PKCdelta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 301.35, ALogP 0.41, HBA 6, HBD 3, PSA 77.99, QED 0.74
Compound (SMILES): C[C@@H]1C(=O)NN=C2COc3cc(-c4ccccc4)c(NC4CNC4)cc3N21
InChIKey: MGOWCBLZKRMJBQ-GFCCVEGCSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human recombinant PKCdelta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 363.42, ALogP 1.77, HBA 6, HBD 3, PSA 77.99, QED 0.77
Compound (SMILES): C[C@@H]1C(=O)NN=C2COc3cc(C(F)(F)F)c(NC4CNC4)cc3N21
InChIKey: IYXLXYYJVSGEMN-SSDOTTSWSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human recombinant PKCdelta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 355.32, ALogP 1.12, HBA 6, HBD 3, PSA 77.99, QED 0.74
Compound (SMILES): O=C1CCC[C@@H](C(=O)N[C@@H](CCCCCS)C(=O)Nc2ccccc2)N1
InChIKey: NYJOCLMLIASQTH-HOTGVXAUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 377.51, ALogP 2.27, HBA 4, HBD 4, PSA 87.3, QED 0.39
Compound (SMILES): O=C1CCC[C@H](C(=O)N[C@@H](CCCCCS)C(=O)Nc2ccccc2)N1
InChIKey: NYJOCLMLIASQTH-CVEARBPZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 377.51, ALogP 2.27, HBA 4, HBD 4, PSA 87.3, QED 0.39
Compound (SMILES): CN1C(=O)CCC[C@H]1C(=O)N[C@@H](CCCCCS)C(=O)Nc1ccccc1
InChIKey: PLWFKMKFFURSPO-IRXDYDNUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 391.54, ALogP 2.61, HBA 4, HBD 3, PSA 78.51, QED 0.45
Compound (SMILES): O=C1NCCC[C@H]1C(=O)N[C@@H](CCCCCS)C(=O)Nc1ccccc1
InChIKey: ILCBWDQDWOLKIQ-CVEARBPZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 377.51, ALogP 2.13, HBA 4, HBD 4, PSA 87.3, QED 0.3
Compound (SMILES): Cc1noc(C)c1-c1ccc(-c2nc3cnccn3c2NC(C)(C)C)cc1
InChIKey: YXPVTKHEWGXKEY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by biotinylated-JQ1 based AlphaScreen BRD binding assay
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 361.45, ALogP 4.88, HBA 6, HBD 1, PSA 68.25, QED 0.56
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: PFSNIQDNVQKULM-TUFLPTIASA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant HGFA (unknown origin) using Boc-QLR-AMC as substrate by chromogenic proteolytic assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 652.82, ALogP -1.01, HBA 10, HBD 9, PSA 277.37, QED 0.03
Compound (SMILES): OCC1CCN(c2nccnc2OC2CCN(c3ccc4ccccc4n3)CC2)CC1
InChIKey: XGFSWMYPPVFYKP-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.53, ALogP 3.28, HBA 7, HBD 1, PSA 74.61, QED 0.68
Compound (SMILES): OCC1CCN(c2cnccc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: GTDZZKHHEBNCLB-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.49, ALogP 3.11, HBA 6, HBD 1, PSA 61.72, QED 0.72
Compound (SMILES): OCC1CCN(c2nc3ccccc3nc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: YGQUPXYJXOSCNR-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.54, ALogP 3.65, HBA 7, HBD 1, PSA 74.61, QED 0.51
Compound (SMILES): Nc1ncc2cc(-c3nccnc3OC3CN(c4ccc5ccccc5n4)C3)ccc2n1
InChIKey: YWLVSEKLYMROTP-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.46, ALogP 3.48, HBA 8, HBD 1, PSA 102.94, QED 0.47
Compound (SMILES): CC(=O)N1CCC(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: QHXMZSJCPZCMCR-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.49, ALogP 3.02, HBA 6, HBD 0, PSA 71.45, QED 0.67
Compound (SMILES): CC(=O)N1CCC(c2nc3ccccc3nc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: VSJCZYGHEFDAJZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 453.55, ALogP 4.17, HBA 6, HBD 0, PSA 71.45, QED 0.46
Compound (SMILES): CCCc1nn(C)c2nnc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIKey: ZVARRCFGILXTMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 459.58, ALogP 1.71, HBA 9, HBD 0, PSA 106.34, QED 0.53
Compound (SMILES): COc1cccc(OC)c1-c1nc(C(=O)N[C@H](C(=O)O)C2CCCCC2)nc2ccc(Cl)cc12
InChIKey: MIUILTGHMZTVGS-NRFANRHFSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Agonist activity at rat neurotensin receptor type 2 expressed in CHOK1 cells assessed as increase in calcium release by FLIPR assay
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 483.95, ALogP 4.73, HBA 6, HBD 2, PSA 110.64, QED 0.5
Compound (SMILES): O=C1NCCC[C@@H]1C(=O)N[C@@H](CCCCCS)C(=O)Nc1ccccc1
InChIKey: ILCBWDQDWOLKIQ-HOTGVXAUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 377.51, ALogP 2.13, HBA 4, HBD 4, PSA 87.3, QED 0.3
Compound (SMILES): Cc1cccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@@H]2CCCC(=O)N2)c1
InChIKey: JTIATMCBWUQBGH-IRXDYDNUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 391.54, ALogP 2.58, HBA 4, HBD 4, PSA 87.3, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@@H]2CCCC(=O)N2)cc1
InChIKey: PVOSRCQGYUSIRG-IRXDYDNUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 391.54, ALogP 2.58, HBA 4, HBD 4, PSA 87.3, QED 0.39
Compound (SMILES): O=C1CC[C@@H](C(=O)N[C@@H](CCCCCS)C(=O)Nc2ccccc2)N1
InChIKey: YYSCXBPFYMVUDP-GJZGRUSLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 363.48, ALogP 1.88, HBA 4, HBD 4, PSA 87.3, QED 0.4
Compound (SMILES): O=C1CC[C@@H](C(=O)N[C@H](CCCCCS)C(=O)Nc2ccccc2)N1
InChIKey: YYSCXBPFYMVUDP-CABCVRRESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 363.48, ALogP 1.88, HBA 4, HBD 4, PSA 87.3, QED 0.4
Compound (SMILES): O=C1CC[C@H](C(=O)N[C@H](CCCCCS)C(=O)Nc2ccccc2)N1
InChIKey: YYSCXBPFYMVUDP-HUUCEWRRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 363.48, ALogP 1.88, HBA 4, HBD 4, PSA 87.3, QED 0.4
Compound (SMILES): CN1C(=O)CC[C@@H]1C(=O)N[C@@H](CCCCCS)C(=O)Nc1ccccc1
InChIKey: RRSOMHWPOGYOKM-JKSUJKDBSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 377.51, ALogP 2.22, HBA 4, HBD 3, PSA 78.51, QED 0.46
Compound (SMILES): Cc1cccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@@H]2CCC(=O)N2)c1
InChIKey: WTVTUDSHHDAXCN-HOTGVXAUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 377.51, ALogP 2.19, HBA 4, HBD 4, PSA 87.3, QED 0.39
Compound (SMILES): Cc1cccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@H]2CCC(=O)N2)c1
InChIKey: WTVTUDSHHDAXCN-JKSUJKDBSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 377.51, ALogP 2.19, HBA 4, HBD 4, PSA 87.3, QED 0.39
Compound (SMILES): Cc1cccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@H]2CCC(=O)N2C)c1
InChIKey: DTTIQSUWHKFPML-DLBZAZTESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 391.54, ALogP 2.53, HBA 4, HBD 3, PSA 78.51, QED 0.45
Compound (SMILES): O=C1NC[C@@H](c2ccccc2)[C@@H]1C(=O)N[C@@H](CCCCCS)C(=O)Nc1ccccc1
InChIKey: UHKDIMIVZUCWEH-ACRUOGEOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 439.58, ALogP 3.13, HBA 4, HBD 4, PSA 87.3, QED 0.26
Compound (SMILES): O=C1NC[C@H](c2ccccc2)[C@H]1C(=O)N[C@@H](CCCCCS)C(=O)Nc1ccccc1
InChIKey: UHKDIMIVZUCWEH-QHAWAJNXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 439.58, ALogP 3.13, HBA 4, HBD 4, PSA 87.3, QED 0.26
Compound (SMILES): O=C1NC[C@H](c2ccccc2)[C@@H]1C(=O)N[C@@H](CCCCCS)C(=O)Nc1ccccc1
InChIKey: UHKDIMIVZUCWEH-HKBOAZHASA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 439.58, ALogP 3.13, HBA 4, HBD 4, PSA 87.3, QED 0.26
Compound (SMILES): O=C1NC[C@@H](c2ccccc2)[C@H]1C(=O)N[C@@H](CCCCCS)C(=O)Nc1ccccc1
InChIKey: UHKDIMIVZUCWEH-PCCBWWKXSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 439.58, ALogP 3.13, HBA 4, HBD 4, PSA 87.3, QED 0.26
Compound (SMILES): O=C1C[C@@H](C(=O)N[C@@H](CCCCCS)C(=O)Nc2ccccc2)N1
InChIKey: LZODJSNRNSCPJV-KBPBESRZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 349.46, ALogP 1.49, HBA 4, HBD 4, PSA 87.3, QED 0.31
Compound (SMILES): O=C(CCCCCCS)NC1CCCC1
InChIKey: GXOOMZQLPATTMH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 229.39, ALogP 2.93, HBA 2, HBD 2, PSA 29.1, QED 0.51
Compound (SMILES): O=C1CCC[C@@H](C(=O)N[C@@H](CCCCCS)C(=O)NC2CCCC2)N1
InChIKey: QOXLRWMTGBTFSF-GJZGRUSLSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 369.53, ALogP 1.69, HBA 4, HBD 4, PSA 87.3, QED 0.37
Compound (SMILES): O=C(CCCCCCS)NCc1ccc(C(F)(F)F)cc1
InChIKey: USHSMQJPFGHNIF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 319.39, ALogP 4.2, HBA 2, HBD 2, PSA 29.1, QED 0.55
Compound (SMILES): O=C1CCC[C@@H](C(=O)N[C@@H](CCCCCS)C(=O)NCc2ccc(C(F)(F)F)cc2)N1
InChIKey: QVHKENDYYOPWET-IRXDYDNUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 459.53, ALogP 2.97, HBA 4, HBD 4, PSA 87.3, QED 0.32
Compound (SMILES): O=C(CCCCCCS)NCc1cccc(OCc2ccccc2)c1
InChIKey: IUGCCYATPOSLED-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 357.52, ALogP 4.76, HBA 3, HBD 2, PSA 38.33, QED 0.45
Compound (SMILES): O=C1CCC[C@@H](C(=O)N[C@@H](CCCCCS)C(=O)NCc2cccc(OCc3ccccc3)c2)N1
InChIKey: NEGLYSNZRMUEHF-ZEQRLZLVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 497.66, ALogP 3.53, HBA 5, HBD 4, PSA 96.53, QED 0.25
Compound (SMILES): Cc1cccc(CCNC(=O)CCCCCCS)c1
InChIKey: SWLGNYUDHVEWKG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 279.45, ALogP 3.53, HBA 2, HBD 2, PSA 29.1, QED 0.53
Compound (SMILES): Cc1cccc(CCNC(=O)[C@H](CCCCCS)NC(=O)[C@@H]2CCCC(=O)N2)c1
InChIKey: QNJCPEYHBKCISJ-OALUTQOASA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 419.59, ALogP 2.3, HBA 4, HBD 4, PSA 87.3, QED 0.33
Compound (SMILES): O=C(CCCCCCS)N1CCc2ccccc2C1
InChIKey: JQHRRHBTUSQHKG-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 949 nM (pChEMBL 6.019999980926514)
Descriptors: MW 277.43, ALogP 3.45, HBA 2, HBD 1, PSA 20.31, QED 0.62
Compound (SMILES): O=C1CCC[C@@H](C(=O)N[C@@H](CCCCCS)C(=O)N2CCc3ccccc3C2)N1
InChIKey: ACYSJVQNEBVOLM-OALUTQOASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 417.58, ALogP 2.21, HBA 4, HBD 3, PSA 78.51, QED 0.45
Compound (SMILES): O=C(N1CCN(C(c2ccccc2)c2ccccc2)CC1)n1cncn1
InChIKey: DAHGNJMKRWHRFF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in COS7 cells using anandamide as substrate
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 347.42, ALogP 2.65, HBA 5, HBD 0, PSA 54.26, QED 0.73
Compound (SMILES): O=C(N1CCN(C(c2ccccc2)c2ccccc2)CC1)n1nnc2cccnc21
InChIKey: XYDGGRXBTZATHJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in COS7 cells using anandamide as substrate
Measurement: IC50 = 971 nM (pChEMBL 6.010000228881836)
Descriptors: MW 398.47, ALogP 3.2, HBA 6, HBD 0, PSA 67.15, QED 0.53
Compound (SMILES): O=C(N1CCN(C(c2ccccc2)c2ccccc2)CC1)n1ccnc1
InChIKey: PTKAINQTOAZJAM-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse MAGL
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 346.43, ALogP 3.26, HBA 4, HBD 0, PSA 41.37, QED 0.73
Compound (SMILES): O=C(N1CCN(c2ccccc2)CC1)n1nnc2cccnc21
InChIKey: GCZOSXRTJIOCIC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in COS7 cells using anandamide as substrate
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 308.35, ALogP 1.62, HBA 6, HBD 0, PSA 67.15, QED 0.68
Compound (SMILES): O=C(N1CCN(c2ccccc2)CC1)n1cncn1
InChIKey: QJNXPTCCLVHSKB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in COS7 cells using anandamide as substrate
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 257.3, ALogP 1.07, HBA 5, HBD 0, PSA 54.26, QED 0.77
Compound (SMILES): CCOC(=O)N1CCN(C(=O)n2nnc3cccnc32)CC1
InChIKey: VQTGYFFKDTXEAC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in COS7 cells using anandamide as substrate
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 304.31, ALogP 0.57, HBA 7, HBD 0, PSA 93.45, QED 0.76
Compound (SMILES): CCOC(=O)N1CCN(C(=O)n2cncn2)CC1
InChIKey: XDXDRBGQIZGZPJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in COS7 cells using anandamide as substrate
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 253.26, ALogP 0.02, HBA 6, HBD 0, PSA 80.56, QED 0.7
Compound (SMILES): O=C(N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1)n1cncn1
InChIKey: HPBUDCFJCZABOH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in COS7 cells using anandamide as substrate
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 363.42, ALogP 2.86, HBA 6, HBD 0, PSA 63.49, QED 0.71
Compound (SMILES): O=C(N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1)n1nnc2ccccc21
InChIKey: JUHJGIJJCBPJTA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in COS7 cells using anandamide as substrate
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 413.48, ALogP 4.01, HBA 6, HBD 0, PSA 63.49, QED 0.51
Compound (SMILES): O=C(N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1)n1nnc2cccnc21
InChIKey: KHOGJXAUCIGCTM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in COS7 cells using anandamide as substrate
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 414.47, ALogP 3.4, HBA 7, HBD 0, PSA 76.38, QED 0.51
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
InChIKey: AVSCNEOUWSVZEY-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as substrate
Measurement: IC50 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 462.39, ALogP 5.23, HBA 4, HBD 0, PSA 42.01, QED 0.57
Compound (SMILES): O=C(N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1)n1ccnc1
InChIKey: LUVFYELCNQAENZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in COS7 cells using anandamide as substrate
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 362.43, ALogP 3.46, HBA 5, HBD 0, PSA 50.6, QED 0.71
Compound (SMILES): O=C(N1CCN(Cc2ccc(Oc3ccccc3)cc2)CC1)n1nnc2ccccc21
InChIKey: FDUNIALFTNBMDG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in COS7 cells using anandamide as substrate
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 413.48, ALogP 4.01, HBA 6, HBD 0, PSA 63.49, QED 0.51
Compound (SMILES): O=C(N1CCN(Cc2ccc(Oc3ccccc3)cc2)CC1)n1ccnc1
InChIKey: BBLXIBKDDPPJBC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in COS7 cells using anandamide as substrate
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 362.43, ALogP 3.46, HBA 5, HBD 0, PSA 50.6, QED 0.71
Compound (SMILES): O=C1OCC(c2ccccc2)=C1c1ccc(F)cc1
InChIKey: VKGMHNWSONUQEC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human 1483 cells by cell-based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 254.26, ALogP 3.29, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): Cc1ccc(C2=C(c3ccc(F)cc3)C(=O)OC2)cc1
InChIKey: LRHPSVOQMSTNBT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human 1483 cells by cell-based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 268.29, ALogP 3.6, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): COc1ccc(C2=C(c3cccc(F)c3)C(=O)OC2)cc1
InChIKey: XLLSSYMPYWALGH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human 1483 cells by cell-based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 284.29, ALogP 3.3, HBA 3, HBD 0, PSA 35.53, QED 0.81
Compound (SMILES): COc1ccc(C2=C(c3ccc(F)cc3)C(=O)OC2)cc1
InChIKey: QHSXAZUUIJIURJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human 1483 cells by cell-based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 284.29, ALogP 3.3, HBA 3, HBD 0, PSA 35.53, QED 0.81
Compound (SMILES): COc1ccc(C2=C(c3ccc(I)cc3)C(=O)OC2)cc1
InChIKey: VQLAVOCHHHUBHG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human 1483 cells by cell-based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 392.19, ALogP 3.77, HBA 3, HBD 0, PSA 35.53, QED 0.59
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC)CC)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: MCOABTLNFBDVFZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 404.5, ALogP 2.16, HBA 8, HBD 0, PSA 103.1, QED 0.59
Compound (SMILES): CN(C)CCn1c(CC(C)(C)C)nc2cc(S(=O)(=O)C3CN(CCO)C3)ccc21
InChIKey: OAYGNQGEUIFBFA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 422.6, ALogP 1.64, HBA 7, HBD 1, PSA 78.67, QED 0.7
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN)c2)ncc1Cl
InChIKey: BDVGHJLTQZVVPA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.97, ALogP 3.7, HBA 8, HBD 4, PSA 139.1, QED 0.39
Compound (SMILES): O=C(Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)c(Cl)c1)c1ccccn1
InChIKey: HDLABPAQQVOWQC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Displacement of [3H]-N-(4-{[(2- Chlorophenyl)amino]sulfonyl} phenyl )pyridine-2-carboxamide from human mGlu4 receptor after 30 mins by scintillation counting analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 395.78, ALogP 3.93, HBA 4, HBD 1, PSA 79.37, QED 0.68
Compound (SMILES): Cc1cccc2c1C(=O)N(c1ccc(NC(=O)c3ccccn3)cc1Cl)C2=O
InChIKey: ANBBLLOZDHXSOE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Displacement of [3H]-N-(4-{[(2- Chlorophenyl)amino]sulfonyl} phenyl )pyridine-2-carboxamide from human mGlu4 receptor after 30 mins by scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 391.81, ALogP 4.1, HBA 4, HBD 1, PSA 79.37, QED 0.68