lovingscience/chembl-v37-raw-activities huggingface dataset:
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-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alphavbeta6 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
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-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alphavbeta6 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
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-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alphavbeta6 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
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-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alphavbeta6 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
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-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alphavbeta6 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
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-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alphavbeta6 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
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-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alphavbeta6 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
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-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alphavbeta6 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
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-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alphavbeta6 (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-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alphavbeta3 (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): Cc1ccc(C(CC(=O)O)NC(=O)CCCCc2ccc3c(n2)NCCC3)cc1C
InChIKey: IUQPRHFUTQDNBT-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alphavbeta6 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
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-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
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 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-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alphavbeta6 (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): COc1ccc(C(CC(=O)O)NC(=O)CCCCc2ccc3c(n2)NCCC3)cc1OC
InChIKey: UQVXTUIZRQSMCZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alphavbeta6 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
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-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alphavbeta6 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
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-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alphavbeta3 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 483.92, ALogP 5.16, HBA 4, HBD 3, PSA 91.32, QED 0.43
Compound (SMILES): COc1cc(Oc2ccc(C3NC(=O)[C@H](NC(=O)OC(C)(C)C)CCCCC/C=C/CCCS(=O)(=O)NC(=O)c4ccccc4NC3=O)cc2)nc(-c2ccccc2)n1
InChIKey: GKQOINRSDGCLBX-SYCLOSHESA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV NS3/4A protease D168V mutant using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 826.97, ALogP 6.99, HBA 11, HBD 4, PSA 204.01, QED 0.15
Compound (SMILES): O=C(c1ccc(-c2cc(Nc3cccc(F)c3)ncn2)cc1)N1CCN(C(=O)c2ccccc2F)CC1
InChIKey: DECSMGXZYHHMMF-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl (unknown origin) after 60 mins by luminescent kinase assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 499.52, ALogP 4.76, HBA 5, HBD 1, PSA 78.43, QED 0.43
Compound (SMILES): COc1ncc(Nc2ncc(CO)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: YEWABQMWBKESOQ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal poly-His tagged p110 alpha/ p85alpha expressed in Sf9 Baculovirus system after 20 mins by AlphaScreen assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 357.35, ALogP 1.6, HBA 9, HBD 3, PSA 131.96, QED 0.62
Compound (SMILES): COc1ncc(Nc2ncc([C@@H](C)O)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: RFMMTRCKHHKIJM-MRVPVSSYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal poly-His tagged p110 alpha/ p85alpha expressed in Sf9 Baculovirus system after 20 mins by AlphaScreen assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 371.38, ALogP 2.16, HBA 9, HBD 3, PSA 131.96, QED 0.62
Compound (SMILES): COc1ncc(Nc2ncc([C@H](C)O)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: RFMMTRCKHHKIJM-QMMMGPOBSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal poly-His tagged p110 alpha/ p85alpha expressed in Sf9 Baculovirus system after 20 mins by AlphaScreen assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 371.38, ALogP 2.16, HBA 9, HBD 3, PSA 131.96, QED 0.62
Compound (SMILES): COc1ncc(Nc2ncc(C(O)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: ZWLQCJDCCOOFJD-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal poly-His tagged p110 alpha/ p85alpha expressed in Sf9 Baculovirus system after 20 mins by AlphaScreen assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 425.35, ALogP 2.71, HBA 9, HBD 3, PSA 131.96, QED 0.53
Compound (SMILES): COc1ncc(Nc2ncc(C(C)(C)O)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: JTIBGKGGRQKKJP-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal poly-His tagged p110 alpha/ p85alpha expressed in Sf9 Baculovirus system after 20 mins by AlphaScreen assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 385.4, ALogP 2.34, HBA 9, HBD 3, PSA 131.96, QED 0.61
Compound (SMILES): COc1ncc(Nc2ncc([C@@H](C)CO)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: JCDSCTRINIXUJR-VIFPVBQESA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal poly-His tagged p110 alpha/ p85alpha expressed in Sf9 Baculovirus system after 20 mins by AlphaScreen assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 385.4, ALogP 2.21, HBA 9, HBD 3, PSA 131.96, QED 0.58
Compound (SMILES): COc1ncc(Nc2ncc([C@H](C)CO)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: JCDSCTRINIXUJR-SECBINFHSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal poly-His tagged p110 alpha/ p85alpha expressed in Sf9 Baculovirus system after 20 mins by AlphaScreen assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 385.4, ALogP 2.21, HBA 9, HBD 3, PSA 131.96, QED 0.58
Compound (SMILES): COc1ncc(Nc2ncc(C(C)(C)CO)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: VWJMXEJPKWZLNL-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal poly-His tagged p110 alpha/ p85alpha expressed in Sf9 Baculovirus system after 20 mins by AlphaScreen assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 399.43, ALogP 2.38, HBA 9, HBD 3, PSA 131.96, QED 0.57
Compound (SMILES): COc1ccc(Nc2ncc(C(C)(C)O)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: ZZDDSJQCHASOIC-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal poly-His tagged p110 alpha/ p85alpha expressed in Sf9 Baculovirus system after 20 mins by AlphaScreen assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 367.41, ALogP 2.2, HBA 9, HBD 3, PSA 131.96, QED 0.62
Compound (SMILES): COc1ncc(Nc2ncc(C(C)(C)O)cc2-c2nc(C)nc(N)n2)cc1C(F)(F)F
InChIKey: DDKMFSTVGYJPSR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal poly-His tagged p110 alpha/ p85alpha expressed in Sf9 Baculovirus system after 20 mins by AlphaScreen assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 435.41, ALogP 3.22, HBA 9, HBD 3, PSA 131.96, QED 0.55
Compound (SMILES): CCc1cc(Nc2ncc(C(C)(C)O)cc2-c2nc(C)nc(N)n2)cnc1OC
InChIKey: BQJPZFLREHORGE-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal poly-His tagged p110 alpha/ p85alpha expressed in Sf9 Baculovirus system after 20 mins by AlphaScreen assay
Measurement: Ki = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 395.47, ALogP 2.76, HBA 9, HBD 3, PSA 131.96, QED 0.58
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(NCc2ccccc2)c2ccccc2n1
InChIKey: XSLPKHQATHBXTP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 379.39, ALogP 5.93, HBA 3, HBD 1, PSA 37.81, QED 0.48
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CNC[C@H]3C2)c1.O=C(O)C(F)(F)F
InChIKey: CDZHPTFDWGBHGA-YIVBMFOKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat forebrain alpha3beta2 nAChR by competition binding assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 287.41, ALogP 1.88, HBA 4, HBD 1, PSA 37.39, QED 0.9
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CN(C)C[C@H]3C2)c1
InChIKey: NYGXGWNSUDZHOQ-SCNOPHJPSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat forebrain alpha3beta2 nAChR by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 301.43, ALogP 2.22, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): O=C(O)C(F)(F)F.OCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: ZHCHJKGZEZDUKA-FUUIRLHUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat forebrain alpha3beta2 nAChR by competition binding assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 273.38, ALogP 1.22, HBA 4, HBD 2, PSA 48.39, QED 0.87
Compound (SMILES): FCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CNC[C@H]3C2)c1.O=C(O)C(F)(F)F
InChIKey: RKEIEMMDGAEBGE-FUUIRLHUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat forebrain alpha3beta2 nAChR by competition binding assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 275.37, ALogP 2.2, HBA 3, HBD 1, PSA 28.16, QED 0.91
Compound (SMILES): CCOCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CNC[C@H]3C2)c1.O=C(O)C(F)(F)F
InChIKey: JNLSCODRHBNQPH-QHIYURPZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat forebrain alpha3beta2 nAChR by competition binding assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 301.43, ALogP 2.27, HBA 4, HBD 1, PSA 37.39, QED 0.82
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)NC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: XWMBYGCYHWLPMQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alphavbeta3 (unknown origin) by Monsanto binding assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 452.3, ALogP 2.36, HBA 4, HBD 6, PSA 157.4, QED 0.27
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccccc1
InChIKey: DCQCDEPHHWZADO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta5 (unknown origin)-mediated K562 cell adhesion to vitronectin coated surface by fluorescence analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 381.48, ALogP 3.48, HBA 4, HBD 3, PSA 91.32, QED 0.58
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccccc1F
InChIKey: PLRJPLKXHCDCHE-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta5 (unknown origin)-mediated K562 cell adhesion to vitronectin coated surface by fluorescence analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
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)c1ccccc1Cl
InChIKey: HLYUGVWJGKJACE-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta5 (unknown origin)-mediated K562 cell adhesion to vitronectin coated surface by fluorescence analysis
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 415.92, ALogP 4.14, HBA 4, HBD 3, PSA 91.32, QED 0.54
Compound (SMILES): Cc1ccccc1C(CC(=O)O)NC(=O)CCCCc1ccc2c(n1)NCCC2
InChIKey: HQFQHOPPJBTIBG-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta5 (unknown origin)-mediated K562 cell adhesion to vitronectin coated surface by fluorescence analysis
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 395.5, ALogP 3.79, HBA 4, HBD 3, PSA 91.32, QED 0.56
Compound (SMILES): COc1ccccc1C(CC(=O)O)NC(=O)CCCCc1ccc2c(n1)NCCC2
InChIKey: OILZZIXLONGEMV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta5 (unknown origin)-mediated K562 cell adhesion to vitronectin 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): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cccc(F)c1
InChIKey: HTVBJLAHDXBYNO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta5 (unknown origin)-mediated K562 cell adhesion to vitronectin coated surface by fluorescence analysis
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
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)c1cccc(Cl)c1
InChIKey: QRTUGFDKIIABQN-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta5 (unknown origin)-mediated K562 cell adhesion to vitronectin coated surface by fluorescence analysis
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 415.92, ALogP 4.14, HBA 4, HBD 3, PSA 91.32, QED 0.54
Compound (SMILES): Cc1cccc(C(CC(=O)O)NC(=O)CCCCc2ccc3c(n2)NCCC3)c1
InChIKey: LEBUVLVDRAIZDW-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta5 (unknown origin)-mediated K562 cell adhesion to vitronectin coated surface by fluorescence analysis
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 395.5, ALogP 3.79, HBA 4, HBD 3, PSA 91.32, QED 0.56
Compound (SMILES): COc1cccc(C(CC(=O)O)NC(=O)CCCCc2ccc3c(n2)NCCC3)c1
InChIKey: UNCCZOQBJPENMD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta5 (unknown origin)-mediated K562 cell adhesion to vitronectin coated surface by fluorescence analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 411.5, ALogP 3.49, HBA 5, HBD 3, PSA 100.55, QED 0.52
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc(F)cc1
InChIKey: HCCLOZIGOHDHLA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta5 (unknown origin)-mediated K562 cell adhesion to vitronectin coated surface by fluorescence analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
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-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta5 (unknown origin)-mediated K562 cell adhesion to vitronectin coated surface by fluorescence analysis
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
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-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta5 (unknown origin)-mediated K562 cell adhesion to vitronectin coated surface by fluorescence analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
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-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta5 (unknown origin)-mediated K562 cell adhesion to vitronectin coated surface by fluorescence analysis
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
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-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta5 (unknown origin)-mediated K562 cell adhesion to vitronectin coated surface by fluorescence analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
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-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta5 (unknown origin)-mediated K562 cell adhesion to vitronectin coated surface by fluorescence analysis
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
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)c1ccc(OC(F)(F)F)cc1
InChIKey: ADHOGOCWYMYMBV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta5 (unknown origin)-mediated K562 cell adhesion to vitronectin coated surface by fluorescence analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
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-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta5 (unknown origin)-mediated K562 cell adhesion to vitronectin coated surface by fluorescence analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
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-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta5 (unknown origin)-mediated K562 cell adhesion to vitronectin coated surface by fluorescence analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
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-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta5 (unknown origin)-mediated K562 cell adhesion to vitronectin coated surface by fluorescence analysis
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
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-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta5 (unknown origin)-mediated K562 cell adhesion to vitronectin coated surface by fluorescence analysis
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
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-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta5 (unknown origin)-mediated K562 cell adhesion to vitronectin coated surface by fluorescence analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
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-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta5 (unknown origin)-mediated K562 cell adhesion to vitronectin coated surface by fluorescence analysis
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
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-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta5 (unknown origin)-mediated K562 cell adhesion to vitronectin coated surface by fluorescence analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
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-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta5 (unknown origin)-mediated K562 cell adhesion to vitronectin coated surface by fluorescence analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
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-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta5 (unknown origin)-mediated K562 cell adhesion to vitronectin coated surface by fluorescence analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
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-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alphavbeta3 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
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-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta5 (unknown origin)-mediated K562 cell adhesion to vitronectin coated surface by fluorescence analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
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-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta5 (unknown origin)-mediated K562 cell adhesion to vitronectin coated surface by fluorescence analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
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-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta5 (unknown origin)-mediated K562 cell adhesion to vitronectin coated surface by fluorescence analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
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-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta5 (unknown origin)-mediated K562 cell adhesion to vitronectin coated surface by fluorescence analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
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-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta5 (unknown origin)-mediated K562 cell adhesion to vitronectin coated surface by fluorescence analysis
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
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: P18564
Assay: Inhibition of integrin alphavbeta6 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.92, ALogP 5.16, HBA 4, HBD 3, PSA 91.32, QED 0.43
Compound (SMILES): COc1cc(Oc2ccc(C3NC(=O)[C@H](NC(=O)OC(C)(C)C)CCCCC/C=C/CCCS(=O)(=O)NC(=O)c4ccccc4NC3=O)cc2)nc(-c2ccccc2)n1
InChIKey: GKQOINRSDGCLBX-SYCLOSHESA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV NS3/4A protease A156T mutant using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 826.97, ALogP 6.99, HBA 11, HBD 4, PSA 204.01, QED 0.15
Compound (SMILES): COc1ccc2c(c1)CCC(NCCCc1ccccc1)CC2O
InChIKey: UVSBTRVDVBPUOS-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]-ifenprodil from GluN1a/GluN2B (unknown origin) expressed in L(tk-) cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 325.45, ALogP 3.66, HBA 3, HBD 2, PSA 41.49, QED 0.63
Compound (SMILES): COc1ccc2c(c1)CCC(NCCCc1ccccc1)CC2
InChIKey: DCBAUCRPRDYNOG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]-ifenprodil from GluN1a/GluN2B (unknown origin) expressed in L(tk-) cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 309.45, ALogP 4.17, HBA 2, HBD 1, PSA 21.26, QED 0.64
Compound (SMILES): Cc1nc(N)nc(-c2cc(C(C)(C)O)cnc2Nc2cncc(F)c2)n1
InChIKey: QTCHCGFCYOHSMS-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal poly-His tagged p110 alpha/ p85alpha expressed in Sf9 Baculovirus system after 20 mins by AlphaScreen assay
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 355.38, ALogP 2.33, HBA 8, HBD 3, PSA 122.73, QED 0.65
Compound (SMILES): CCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1-c1ccc(C(=O)O)cn1
InChIKey: YUCBOQQXHCEAOT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of CCR3 in human eosinophil assessed as inhibition of eotaxin-induced Ca2+ influx
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 535.66, ALogP 6.93, HBA 5, HBD 1, PSA 58.36, QED 0.19
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](Nc2ccn3ncc(-c4cccc(Cl)c4)c3n2)CC1
InChIKey: QWEBKNRGVXJIKS-JCNLHEQBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.91, ALogP 4.79, HBA 5, HBD 2, PSA 62.45, QED 0.68
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccccc2Cl)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CC[C@H](N)CC2)n1
InChIKey: VMXTWHCDROGRNY-HZCBDIJESA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Competitive inhibition of IRE1alpha LKR domain (Q470 to L997 residues) (unknown origin) expressed in Sf9 insect cells using mini-XBP-1 stem-loop RNA as substrate and measured every 2 mins for 50 mins by FRET assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 615.16, ALogP 6.93, HBA 8, HBD 3, PSA 132.12, QED 0.17
Compound (SMILES): Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIKey: XMWUCMFVDXDRDE-NRFANRHFSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (Q470 to L977 residues) (unknown origin) expressed in Sf9 cells using mini-XBP-1 stem-loop RNA as substrate measured every 2 mins interval for 50 mins by FRET assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 601.13, ALogP 6.41, HBA 8, HBD 3, PSA 118.13, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: ODHCNHMXLLLMPG-OLDVANGTSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 709.4 nM (pChEMBL 6.150000095367432)
Descriptors: MW 1026.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: WBWUFPXBZXKQCJ-AQJXLSMYSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55040
Assay: Agonist activity at mouse NMUR1 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 1111.32
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CCC(C(=O)Nc4ccc(O)cc4)C3)CC2)cc1
InChIKey: LQVWBVIQGBOMPY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of phosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 450.54, ALogP 2.2, HBA 6, HBD 2, PSA 93.19, QED 0.52
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CCC(C(=O)Nc4ccc(O)c(Cl)c4)C3)CC2)cc1
InChIKey: YPNCCYRKEHPJMN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of phosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 484.98, ALogP 2.86, HBA 6, HBD 2, PSA 93.19, QED 0.48
Compound (SMILES): O=C(Nc1ccc(O)cc1)C1CCN(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
InChIKey: CQNXRFKXUWYTAR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of phosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 442.95, ALogP 2.65, HBA 5, HBD 2, PSA 76.12, QED 0.7
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(Cl)c4)C3)CC2)cc1
InChIKey: YPNCCYRKEHPJMN-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of phosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 484.98, ALogP 2.86, HBA 6, HBD 2, PSA 93.19, QED 0.48
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@H](C(=O)Nc4ccc(O)c(Cl)c4)C3)CC2)cc1
InChIKey: YPNCCYRKEHPJMN-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of phosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 484.98, ALogP 2.86, HBA 6, HBD 2, PSA 93.19, QED 0.48
Compound (SMILES): O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
InChIKey: BIEURYIWALLQOI-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of phosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 477.39, ALogP 3.31, HBA 5, HBD 2, PSA 76.12, QED 0.65
Compound (SMILES): O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(Br)cc3)CC2)C1
InChIKey: KPKZCYYTVDFXPA-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of phosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 521.84, ALogP 3.42, HBA 5, HBD 2, PSA 76.12, QED 0.59
Compound (SMILES): O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ccccc4)cc3)CC2)C1
InChIKey: TWFINIJCRDJMKR-HSZRJFAPSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of phosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 519.05, ALogP 4.32, HBA 5, HBD 2, PSA 76.12, QED 0.48
Compound (SMILES): O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ccsc4)cc3)CC2)C1
InChIKey: XYFCSVNWTFZYSC-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of phosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 525.07, ALogP 4.38, HBA 6, HBD 2, PSA 76.12, QED 0.47
Compound (SMILES): O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ccoc4)cc3)CC2)C1
InChIKey: BBYFVGAOJBLRNL-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of phosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 509.01, ALogP 3.91, HBA 6, HBD 2, PSA 89.26, QED 0.49
Compound (SMILES): O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3nc4ccccc4s3)CC2)C1
InChIKey: FBTSKWSQTLDOFN-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of phosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 500.02, ALogP 3.26, HBA 7, HBD 2, PSA 89.01, QED 0.52
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)cc4Cl)C3)CC2)cc1
InChIKey: VAGATMJNQWGANU-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of phosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.98, ALogP 2.86, HBA 6, HBD 2, PSA 93.19, QED 0.48
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(F)c4)C3)CC2)cc1
InChIKey: GJXUTTITVWHVCN-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of phosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 468.53, ALogP 2.34, HBA 6, HBD 2, PSA 93.19, QED 0.5
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C
InChIKey: QCIJLRJBZDBVDB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of Alexa Fluor 647-tagged I-BET762 binding to recombinant truncated 6H-Thr BRD4 BD1 Y97A mutant (1 to 477 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 380.45, ALogP 2.74, HBA 6, HBD 1, PSA 68.5, QED 0.76
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CNC[C@H]3C2)c1.O=C(O)C(F)(F)F
InChIKey: CDZHPTFDWGBHGA-YIVBMFOKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat forebrain alpha3beta4 nAChR by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 287.41, ALogP 1.88, HBA 4, HBD 1, PSA 37.39, QED 0.9
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CN(C)C[C@H]3C2)c1
InChIKey: NYGXGWNSUDZHOQ-SCNOPHJPSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat forebrain alpha3beta4 nAChR by competition binding assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 301.43, ALogP 2.22, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): O=C(O)C(F)(F)F.OCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: ZHCHJKGZEZDUKA-FUUIRLHUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat forebrain alpha3beta4 nAChR by competition binding assay
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 273.38, ALogP 1.22, HBA 4, HBD 2, PSA 48.39, QED 0.87
Compound (SMILES): FCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CNC[C@H]3C2)c1.O=C(O)C(F)(F)F
InChIKey: RKEIEMMDGAEBGE-FUUIRLHUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat forebrain alpha3beta4 nAChR by competition binding assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 275.37, ALogP 2.2, HBA 3, HBD 1, PSA 28.16, QED 0.91
Compound (SMILES): CCOCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CNC[C@H]3C2)c1.O=C(O)C(F)(F)F
InChIKey: JNLSCODRHBNQPH-QHIYURPZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat forebrain alpha3beta4 nAChR by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 301.43, ALogP 2.27, HBA 4, HBD 1, PSA 37.39, QED 0.82
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)NC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: XWMBYGCYHWLPMQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to human integrin alphaVbeta6 assessed as dissociation constant up to 48 hrs by liquid scintillation counting
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 452.3, ALogP 2.36, HBA 4, HBD 6, PSA 157.4, QED 0.27
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccccc1
InChIKey: DCQCDEPHHWZADO-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 381.48, ALogP 3.48, HBA 4, HBD 3, PSA 91.32, QED 0.58
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccccc1F
InChIKey: PLRJPLKXHCDCHE-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 = 3981.07 nM (pChEMBL 5.400000095367432)
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)c1ccccc1Cl
InChIKey: HLYUGVWJGKJACE-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 415.92, ALogP 4.14, HBA 4, HBD 3, PSA 91.32, QED 0.54
Compound (SMILES): Cc1ccccc1C(CC(=O)O)NC(=O)CCCCc1ccc2c(n1)NCCC2
InChIKey: HQFQHOPPJBTIBG-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 395.5, ALogP 3.79, HBA 4, HBD 3, PSA 91.32, QED 0.56
Compound (SMILES): COc1ccccc1C(CC(=O)O)NC(=O)CCCCc1ccc2c(n1)NCCC2
InChIKey: OILZZIXLONGEMV-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 411.5, ALogP 3.49, HBA 5, HBD 3, PSA 100.55, QED 0.52
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cccc(F)c1
InChIKey: HTVBJLAHDXBYNO-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 = 1584.89 nM (pChEMBL 5.800000190734863)
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)c1cccc(Cl)c1
InChIKey: QRTUGFDKIIABQN-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 415.92, ALogP 4.14, HBA 4, HBD 3, PSA 91.32, QED 0.54
Compound (SMILES): Cc1cccc(C(CC(=O)O)NC(=O)CCCCc2ccc3c(n2)NCCC3)c1
InChIKey: LEBUVLVDRAIZDW-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 395.5, ALogP 3.79, HBA 4, HBD 3, PSA 91.32, QED 0.56
Compound (SMILES): COc1cccc(C(CC(=O)O)NC(=O)CCCCc2ccc3c(n2)NCCC3)c1
InChIKey: UNCCZOQBJPENMD-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