lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2[nH]c(=O)n(C)c2cc1N1CCCCC1
InChIKey: QYDUQYKVEIRSMB-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to 6H-Flag-tagged Tev-BRPF1 (622-738 aa) (unknown origin) by TR-FRET competitive assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 380.45, ALogP 3.12, HBA 5, HBD 2, PSA 79.36, QED 0.73
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCCC1)[nH]c(=O)n2C
InChIKey: MKEBPQDPLSALJP-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to 6H-Flag-tagged Tev-BRPF1 (622-738 aa) (unknown origin) by TR-FRET competitive assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.45, ALogP 3.12, HBA 5, HBD 2, PSA 79.36, QED 0.73
Compound (SMILES): COc1cccc(C(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)n3C)c1
InChIKey: NJFGFBPEEDLUSJ-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to 6H-Flag-tagged Tev-BRPF1 (622-738 aa) (unknown origin) by TR-FRET competitive assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 394.48, ALogP 3.13, HBA 6, HBD 1, PSA 68.5, QED 0.74
Compound (SMILES): Cn1c(=O)n(C)c2cc(N3CCCCC3)c(NC(=O)C(C)(C)C)cc21
InChIKey: OTWGLZUXLVOJPV-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to 6H-Flag-tagged Tev-BRPF1 (622-738 aa) (unknown origin) by TR-FRET competitive assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 344.46, ALogP 2.85, HBA 5, HBD 1, PSA 59.27, QED 0.91
Compound (SMILES): Cn1c(=O)n(C)c2cc(N3CCCCC3)c(NC(=O)Cc3ccccc3)cc21
InChIKey: MNWXNRZNVGDBAO-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to 6H-Flag-tagged Tev-BRPF1 (622-738 aa) (unknown origin) by TR-FRET competitive assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 378.48, ALogP 3.05, HBA 5, HBD 1, PSA 59.27, QED 0.76
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C
InChIKey: QCIJLRJBZDBVDB-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to 6H-Flag-tagged Tev-BRPF1 (622-738 aa) (unknown origin) by TR-FRET competitive assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 380.45, ALogP 2.74, HBA 6, HBD 1, PSA 68.5, QED 0.76
Compound (SMILES): Cn1c(=O)n(C)c2cc(N3CCCC3)c(NC(=O)Cc3ccccc3)cc21
InChIKey: BEZANICTCVEFDP-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to 6H-Flag-tagged Tev-BRPF1 (622-738 aa) (unknown origin) by TR-FRET competitive assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 364.45, ALogP 2.66, HBA 5, HBD 1, PSA 59.27, QED 0.77
Compound (SMILES): COc1cc2c(cc1NC(=O)c1ccccc1OC)n(C)c(=O)n2C
InChIKey: IAOOGJGNGLFUMT-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to 6H-Flag-tagged Tev-BRPF1 (622-738 aa) (unknown origin) by TR-FRET competitive assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 341.37, ALogP 2.15, HBA 6, HBD 1, PSA 74.49, QED 0.79
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1C)n(C)c(=O)n2C
InChIKey: WYCMCZPKYKGMGL-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to 6H-Flag-tagged Tev-BRPF1 (622-738 aa) (unknown origin) by TR-FRET competitive assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 325.37, ALogP 2.45, HBA 5, HBD 1, PSA 65.26, QED 0.8
Compound (SMILES): COc1cccc(C(=O)Nc2cc3c(cc2C)n(C)c(=O)n3C)c1
InChIKey: NTUNQIAPYGHURV-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to 6H-Flag-tagged Tev-BRPF1 (622-738 aa) (unknown origin) by TR-FRET competitive assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 325.37, ALogP 2.45, HBA 5, HBD 1, PSA 65.26, QED 0.8
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; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat forebrain alpha2beta4 nAChR by competition binding assay
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
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; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat forebrain alpha2beta4 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; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat forebrain alpha2beta4 nAChR by competition binding assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
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; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat forebrain alpha2beta4 nAChR by competition binding assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
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; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat forebrain alpha2beta4 nAChR by competition binding assay
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 301.43, ALogP 2.27, HBA 4, HBD 1, PSA 37.39, QED 0.82
Compound (SMILES): O=C(O)C[C@H](NC(=O)C(COCc1ccccc1)NC(=O)CCCCNc1ccccn1)c1cc(Cl)cc(Cl)c1
InChIKey: JHJAHOCSWUTJGR-SKCDSABHSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta6 (unknown origin) by Merck AG cell assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 587.5, ALogP 5, HBA 6, HBD 4, PSA 129.65, QED 0.17
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: 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 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-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 = 1995.26 nM (pChEMBL 5.699999809265137)
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-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 = 1000 nM (pChEMBL 6)
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-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 > 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-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 = 398.11 nM (pChEMBL 6.400000095367432)
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-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 > 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-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 = 794.33 nM (pChEMBL 6.099999904632568)
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-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 = 251.19 nM (pChEMBL 6.599999904632568)
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-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 = 398.11 nM (pChEMBL 6.400000095367432)
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-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 = 316.23 nM (pChEMBL 6.5)
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)c1ccc(F)cc1
InChIKey: HCCLOZIGOHDHLA-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 = 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-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 = 398.11 nM (pChEMBL 6.400000095367432)
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-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 = 794.33 nM (pChEMBL 6.099999904632568)
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-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 = 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-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 = 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-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 = 630.96 nM (pChEMBL 6.199999809265137)
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)c1ccc(OC(F)(F)F)cc1
InChIKey: ADHOGOCWYMYMBV-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 = 630.96 nM (pChEMBL 6.199999809265137)
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-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 = 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: P06756
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: P06756
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: P06756
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: P06756
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: P06756
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: P06756
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: P06756
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: P06756
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: P06756
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: P06756
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: 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 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: P06756
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: P06756
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: P06756
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: P06756
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): O=C(NO)C1(COc2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)CCOCC1
InChIKey: RGQLOHCHGMQBNF-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC assessed as inhibition constant measured after 30 mins by fluorescence based microplate assay
Measurement: Ki = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 450.54, ALogP 2.6, HBA 6, HBD 2, PSA 80.26, QED 0.4
Compound (SMILES): COc1ccccc1CCNCC(=O)N1CCc2ccccc2C1C1CCCCC1
InChIKey: VMAAYDDUTWTYFJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 after 15 mins
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 406.57, ALogP 4.53, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): O=C(CNCC1(O)CCCCC1)N1CCc2ccccc2C1C1CCCCC1
InChIKey: ITFCLOBMTXLVCQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 30 mins before substrate addition measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 384.56, ALogP 3.98, HBA 3, HBD 2, PSA 52.57, QED 0.81
Compound (SMILES): O=C(CNCC1(O)CCCCC1)N1CCc2ccccc2[C@@H]1C1CCCCC1
InChIKey: ITFCLOBMTXLVCQ-QHCPKHFHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 after 15 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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydrase assay method
Measurement: Ki = 1747 nM (pChEMBL 5.760000228881836)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydrase assay method
Measurement: Ki = 699 nM (pChEMBL 6.159999847412109)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydrase assay method
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydrase assay method
Measurement: Ki = 1022 nM (pChEMBL 5.989999771118164)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydrase assay method
Measurement: Ki = 1692 nM (pChEMBL 5.769999980926514)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydrase assay method
Measurement: Ki = 2109 nM (pChEMBL 5.679999828338623)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydrase assay method
Measurement: Ki = 752 nM (pChEMBL 6.119999885559082)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydrase assay method
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydrase assay method
Measurement: Ki = 842 nM (pChEMBL 6.079999923706055)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydrase assay method
Measurement: Ki = 62.4 nM (pChEMBL 7.210000038146973)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydrase assay method
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydrase assay method
Measurement: Ki = 60.4 nM (pChEMBL 7.21999979019165)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydrase assay method
Measurement: Ki = 81.6 nM (pChEMBL 7.090000152587891)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydrase assay method
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydrase assay method
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydrase assay method
Measurement: Ki = 739 nM (pChEMBL 6.130000114440918)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydrase assay method
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydrase assay method
Measurement: Ki = 854 nM (pChEMBL 6.070000171661377)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydrase assay method
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydrase assay method
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydrase assay method
Measurement: Ki = 91.6 nM (pChEMBL 7.039999961853027)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydrase assay method
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydrase assay method
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydrase assay method
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 444.45, ALogP 2.51, HBA 10, HBD 2, PSA 166.6, QED 0.21
Compound (SMILES): C=CC(=O)N1CCN(c2ccc(/C=C3\C(=O)Nc4ccccc43)cc2)CC1
InChIKey: FUPBUDKYYZXUDZ-CYVLTUHYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant Aur B (unknown origin) after 1 hr by microfluidic assay
Measurement: IC50 = 2205 nM (pChEMBL 5.659999847412109)
Descriptors: MW 359.43, ALogP 3.01, HBA 3, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(N2CCN(C(=O)CCCl)CC2)cc1
InChIKey: LSMZOIVOZFFQQJ-CYVLTUHYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant Aur B (unknown origin) after 1 hr by microfluidic assay
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 395.89, ALogP 3.46, HBA 3, HBD 1, PSA 52.65, QED 0.64
Compound (SMILES): OCC1CCN(c2nccnc2OC2CN(c3cnc4ccccc4n3)C2)CC1
InChIKey: MTBXSCIEYVPHDN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 392.46, ALogP 1.9, HBA 8, HBD 1, PSA 87.5, QED 0.7
Compound (SMILES): OCC1CCN(c2nccnc2OC2CN(c3ncc4ccccc4n3)C2)CC1
InChIKey: UCZWMJGLQSSNCI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 392.46, ALogP 1.9, HBA 8, HBD 1, PSA 87.5, QED 0.7
Compound (SMILES): Clc1ccc2ncc3nc(-c4ccccc4)nn3c2c1
InChIKey: QFVSYVXBRJZMLZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 280.72, ALogP 3.6, HBA 4, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): Cc1ccc2ncc3nc(-c4ccccc4)nn3c2c1
InChIKey: ZUFVVAQGLGKWBN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1322 nM (pChEMBL 5.880000114440918)
Descriptors: MW 260.3, ALogP 3.25, HBA 4, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): COc1ccc(-c2nc3cnc4ccc(C)cc4n3n2)cc1
InChIKey: DIJGYMFCQTYMFB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 290.33, ALogP 3.26, HBA 5, HBD 0, PSA 52.31, QED 0.57
Compound (SMILES): CC1=C(CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)NC1=O
InChIKey: HGGYIQWUUJPSKB-MRIFWDATSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of purified recombinant PTP1B catalytic domain (unknown origin) using pNPP as substrate by spectrophotometry
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 461.69, ALogP 6.67, HBA 4, HBD 1, PSA 72.47, QED 0.15
Compound (SMILES): O=C(O)C[C@@H]1c2ccc(C(F)(F)F)nc2NCCN1C(=O)Cc1cccc(O)c1
InChIKey: IZFUPPZOBLFMFM-CQSZACIVSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 expressed in CHO-K1 cells by IP-One HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.36, ALogP 2.82, HBA 5, HBD 3, PSA 102.76, QED 0.72
Compound (SMILES): CC(C)C(=O)Oc1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3[C@H]2CC(=O)O)c1
InChIKey: PIKGHHDFMNGOLR-QGZVFWFLSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 expressed in CHO-K1 cells by IP-One HTRF assay
Measurement: EC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 479.46, ALogP 3.67, HBA 6, HBD 2, PSA 108.83, QED 0.48
Compound (SMILES): CC(C)CC(=O)Oc1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3[C@H]2CC(=O)O)c1
InChIKey: CJLZUKCACMUYFP-GOSISDBHSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 expressed in CHO-K1 cells by IP-One HTRF assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 493.48, ALogP 4.06, HBA 6, HBD 2, PSA 108.83, QED 0.44
Compound (SMILES): CCCCC(=O)Oc1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3[C@H]2CC(=O)O)c1
InChIKey: WCWNRFDGXTWFSD-GOSISDBHSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 expressed in CHO-K1 cells by IP-One HTRF assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 493.48, ALogP 4.21, HBA 6, HBD 2, PSA 108.83, QED 0.42
Compound (SMILES): O=C(O)C[C@@H]1c2ccc(C(F)(F)F)nc2NCCN1C(=O)Cc1cccc(OC(=O)CC2CC2)c1
InChIKey: CGQOANXOCNXBEZ-GOSISDBHSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 expressed in CHO-K1 cells by IP-One HTRF assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 491.47, ALogP 3.82, HBA 6, HBD 2, PSA 108.83, QED 0.45
Compound (SMILES): CC(C)(C)CC(=O)Oc1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3[C@H]2CC(=O)O)c1
InChIKey: MEKDARVTPYLDOP-GOSISDBHSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 expressed in CHO-K1 cells by IP-One HTRF assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 507.51, ALogP 4.45, HBA 6, HBD 2, PSA 108.83, QED 0.44
Compound (SMILES): O=C(O)C[C@@H]1c2ccc(C(F)(F)F)nc2NCCN1C(=O)Cc1cccc(C(=O)O)c1
InChIKey: BUUHEMAERBFGQP-CQSZACIVSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 expressed in CHO-K1 cells by IP-One HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.37, ALogP 2.81, HBA 5, HBD 3, PSA 119.83, QED 0.66
Compound (SMILES): CC(C)OC(=O)c1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3[C@H]2CC(=O)O)c1
InChIKey: XZLFUVLTQKFWJP-QGZVFWFLSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 expressed in CHO-K1 cells by IP-One HTRF assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 479.46, ALogP 3.68, HBA 6, HBD 2, PSA 108.83, QED 0.61
Compound (SMILES): CC(C)COC(=O)c1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3[C@H]2CC(=O)O)c1
InChIKey: COYVCOHEUZGEOW-GOSISDBHSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 expressed in CHO-K1 cells by IP-One HTRF assay
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 493.48, ALogP 3.93, HBA 6, HBD 2, PSA 108.83, QED 0.56
Compound (SMILES): CCCCOC(=O)c1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3[C@H]2CC(=O)O)c1
InChIKey: URISKPNQJPSLOM-GOSISDBHSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 expressed in CHO-K1 cells by IP-One HTRF assay
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 493.48, ALogP 4.07, HBA 6, HBD 2, PSA 108.83, QED 0.42
Compound (SMILES): O=C(O)C[C@@H]1c2ccc(C(F)(F)F)nc2NCCN1C(=O)Cc1cccc(C(=O)OCC2CC2)c1
InChIKey: BHHOJBVOBUMJRY-GOSISDBHSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 expressed in CHO-K1 cells by IP-One HTRF assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 491.47, ALogP 3.68, HBA 6, HBD 2, PSA 108.83, QED 0.57
Compound (SMILES): CC(C)(C)COC(=O)c1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3[C@H]2CC(=O)O)c1
InChIKey: RQTOIOULULFFJW-GOSISDBHSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 expressed in CHO-K1 cells by IP-One HTRF assay
Measurement: EC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 507.51, ALogP 4.32, HBA 6, HBD 2, PSA 108.83, QED 0.56
Compound (SMILES): COCCOCC1(C(=O)Nc2cccc(OC(=O)N(C)C)c2)CCN(c2ncnc3[nH]cc(C)c23)CC1
InChIKey: PNEHHQFPYPNPDP-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 assessed as incorporation of P33 from ATP into biotinylated-cofilin substrate by scintillation counting analysis in presence of 2 uM ATP
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 510.6, ALogP 3.22, HBA 8, HBD 2, PSA 121.91, QED 0.42
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCC(Cc4c[nH]cn4)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12
InChIKey: PAOJADRMYANSIV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human Rock1 assessed as incorporation of P33 from ATP into biotinylated-cofilin substrate by scintillation counting analysis in presence of 2 uM ATP
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 502.58, ALogP 3.52, HBA 7, HBD 3, PSA 132.13, QED 0.37
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCC(CCN(C)C)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12
InChIKey: TVCSBVZJGSWVFO-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 assessed as incorporation of P33 from ATP into biotinylated-cofilin substrate by scintillation counting analysis in presence of 2 uM ATP
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 493.61, ALogP 3.5, HBA 7, HBD 2, PSA 106.69, QED 0.52
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCC(CN)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12
InChIKey: PWPNYABQEOGNNC-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) by radiometric assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 451.53, ALogP 2.51, HBA 7, HBD 3, PSA 129.47, QED 0.54
Compound (SMILES): CC1C(=O)NN=C2COc3ccc(NC4CNC4)cc3N21
InChIKey: UKQHCHGIDQFJIR-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 287.32, ALogP 0.1, HBA 6, HBD 3, PSA 77.99, QED 0.72
Compound (SMILES): CCC1C(=O)NN=C2COc3ccc(NC4CNC4)cc3N21
InChIKey: AWPADHROBZIQEE-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 301.35, ALogP 0.49, HBA 6, HBD 3, PSA 77.99, QED 0.76
Compound (SMILES): O=C1NN=C2COc3ccc(NC4CNC4)cc3N2C1C1CC1
InChIKey: PFJUOWVMQUAMDQ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 313.36, ALogP 0.49, HBA 6, HBD 3, PSA 77.99, QED 0.76
Compound (SMILES): O=C1NN=C2COc3ccc(NC4CNC4)cc3N2C1c1ccccc1
InChIKey: ZVYUSQAOJILKNG-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 349.39, ALogP 1.45, HBA 6, HBD 3, PSA 77.99, QED 0.78
Compound (SMILES): Cc1cc2c(cc1NC1CNC1)N1C(=NNC(=O)C1C)CO2
InChIKey: YWULJUISHNTGOC-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 301.35, ALogP 0.41, HBA 6, HBD 3, PSA 77.99, QED 0.74
Compound (SMILES): CC1C(=O)NN=C2COc3cc(F)c(NC4CNC4)cc3N21
InChIKey: QHQLQDMBLMLIEA-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 305.31, ALogP 0.24, HBA 6, HBD 3, PSA 77.99, QED 0.73
Compound (SMILES): CC(C)c1cc2c(cc1NC1CNC1)N1C(=NNC(=O)C1C)CO2
InChIKey: DSRVSVZSWXAEBP-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 329.4, ALogP 1.22, HBA 6, HBD 3, PSA 77.99, QED 0.78
Compound (SMILES): CC1C(=O)NN=C2COc3cc(C(F)(F)F)c(NC4CNC4)cc3N21
InChIKey: IYXLXYYJVSGEMN-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 355.32, ALogP 1.12, HBA 6, HBD 3, PSA 77.99, QED 0.74
Compound (SMILES): CC1C(=O)NN=C2COc3cc(C(F)(F)F)c(OC4CNC4)cc3N21
InChIKey: ABMRKQBDPAIZPT-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 356.3, ALogP 1.09, HBA 6, HBD 2, PSA 75.19, QED 0.83
Compound (SMILES): CC1C(=O)NN=C2COc3cc(C(F)(F)F)c(CC4CNC4)cc3N21
InChIKey: PCJAWCHEJIWAOI-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 354.33, ALogP 1.5, HBA 5, HBD 2, PSA 65.96, QED 0.84
Compound (SMILES): Cc1cc2c(cc1NC1CNC1)N1C(=NNC(=O)[C@H]1C)CO2
InChIKey: YWULJUISHNTGOC-SECBINFHSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 301.35, ALogP 0.41, HBA 6, HBD 3, PSA 77.99, QED 0.74
Compound (SMILES): Cc1cc2c(cc1NC1CNC1)N1C(=NNC(=O)[C@@H]1C)CO2
InChIKey: YWULJUISHNTGOC-VIFPVBQESA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 301.35, ALogP 0.41, HBA 6, HBD 3, PSA 77.99, QED 0.74