lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)c1cc2c(cc1O)C(c1ccccc1)CN(C)CC2
InChIKey: FJFGTZQHFSUNCX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 324.47, ALogP 3.86, HBA 3, HBD 1, PSA 26.71, QED 0.92
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: Q8TAF3
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): 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 unphosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
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 unphosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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 unphosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
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 unphosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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 unphosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
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 unphosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
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 unphosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
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 unphosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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 unphosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
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 unphosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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 unphosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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 unphosphorylated 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)Nc4cc(Cl)c(O)c(Cl)c4)C3)CC2)cc1
InChIKey: MBCGDEROXRLCKP-GOSISDBHSA-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 519.43, ALogP 3.51, HBA 6, HBD 2, PSA 93.19, QED 0.45
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 unphosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
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: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to BRPF1B bromodomain (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 380.45, ALogP 2.74, HBA 6, HBD 1, PSA 68.5, QED 0.76
Compound (SMILES): COc1cc2c(cc1NC(=O)c1ccccc1OC)n(C)c(=O)n2C
InChIKey: IAOOGJGNGLFUMT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 341.37, ALogP 2.15, HBA 6, HBD 1, PSA 74.49, QED 0.79
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: P12390
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: P12390
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: P12390
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: P12390
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: P12390
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: P06756
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: P18084
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: P18084
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: P18084
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: P18084
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: P18084
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: P18084
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: P18084
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: P18084
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: P18084
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: P18084
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: P18084
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: P18084
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: P18084
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: P18084
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: P18084
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: P18084
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: P18084
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: P18084
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: P18084
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: P18084
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: P18084
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: P18084
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: P18084
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: P18084
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: P18084
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: P06756
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: P18084
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: P18084
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: P18084
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: P18084
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: P18084
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: 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 483.92, ALogP 5.16, HBA 4, HBD 3, PSA 91.32, QED 0.43
Compound (SMILES): COc1ccccc1CCNCC(=O)N1CCc2ccccc2C1C1CCCCC1
InChIKey: VMAAYDDUTWTYFJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 after 45 mins
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 406.57, ALogP 4.53, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): O=C(CNCC1(O)CCCCC1)N1CCc2ccccc2[C@@H]1C1CCCCC1
InChIKey: ITFCLOBMTXLVCQ-QHCPKHFHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 after 45 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydrase assay method
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydrase assay method
Measurement: Ki = 31.5 nM (pChEMBL 7.5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydrase assay method
Measurement: Ki = 39.9 nM (pChEMBL 7.400000095367432)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydrase assay method
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydrase assay method
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydrase assay method
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydrase assay method
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydrase assay method
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydrase assay method
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydrase assay method
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydrase assay method
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydrase assay method
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydrase assay method
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydrase assay method
Measurement: Ki = 48.1 nM (pChEMBL 7.320000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydrase assay method
Measurement: Ki = 4736 nM (pChEMBL 5.329999923706055)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydrase assay method
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydrase assay method
Measurement: Ki = 4821 nM (pChEMBL 5.320000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydrase assay method
Measurement: Ki = 1386 nM (pChEMBL 5.860000133514404)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydrase assay method
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydrase assay method
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydrase assay method
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydrase assay method
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydrase assay method
Measurement: Ki = 85.1 nM (pChEMBL 7.070000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydrase assay method
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 444.45, ALogP 2.51, HBA 10, HBD 2, PSA 166.6, QED 0.21
Compound (SMILES): Cc1ccc2ncc3nc(-c4ccccc4)nn3c2c1
InChIKey: ZUFVVAQGLGKWBN-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 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 260.3, ALogP 3.25, HBA 4, HBD 0, PSA 43.08, QED 0.53
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: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B (unknown origin) using pNPP as substrate by spectrophotometry
Measurement: IC50 = 42920 nM (pChEMBL 4.369999885559082)
Descriptors: MW 461.69, ALogP 6.67, HBA 4, HBD 1, PSA 72.47, QED 0.15
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: 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 = 139 nM (pChEMBL 6.860000133514404)
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: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by radiometric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 451.53, ALogP 2.51, HBA 7, HBD 3, PSA 129.47, QED 0.54
Compound (SMILES): Cc1cc2c(cc1NC1CNC1)N1C(=NNC(=O)[C@H]1C)CO2
InChIKey: YWULJUISHNTGOC-SECBINFHSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human recombinant PKCbeta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 301.35, ALogP 0.41, HBA 6, HBD 3, PSA 77.99, QED 0.74
Compound (SMILES): C[C@@H]1C(=O)NN=C2COc3cc(-c4ccccc4)c(NC4CNC4)cc3N21
InChIKey: MGOWCBLZKRMJBQ-GFCCVEGCSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human recombinant PKCbeta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 363.42, ALogP 1.77, HBA 6, HBD 3, PSA 77.99, QED 0.77
Compound (SMILES): C[C@@H]1C(=O)NN=C2COc3cc(C(F)(F)F)c(NC4CNC4)cc3N21
InChIKey: IYXLXYYJVSGEMN-SSDOTTSWSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human recombinant PKCbeta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 355.32, ALogP 1.12, HBA 6, HBD 3, PSA 77.99, QED 0.74
Compound (SMILES): O=C1CCC[C@@H](C(=O)N[C@@H](CCCCCS)C(=O)Nc2ccccc2)N1
InChIKey: NYJOCLMLIASQTH-HOTGVXAUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 377.51, ALogP 2.27, HBA 4, HBD 4, PSA 87.3, QED 0.39
Compound (SMILES): O=C1CCC[C@H](C(=O)N[C@@H](CCCCCS)C(=O)Nc2ccccc2)N1
InChIKey: NYJOCLMLIASQTH-CVEARBPZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 377.51, ALogP 2.27, HBA 4, HBD 4, PSA 87.3, QED 0.39
Compound (SMILES): O=C1CCC[C@@H](C(=O)N[C@H](CCCCCS)C(=O)Nc2ccccc2)N1
InChIKey: NYJOCLMLIASQTH-JKSUJKDBSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 9380 nM (pChEMBL 5.03000020980835)
Descriptors: MW 377.51, ALogP 2.27, HBA 4, HBD 4, PSA 87.3, QED 0.39
Compound (SMILES): CN1C(=O)CCC[C@H]1C(=O)N[C@@H](CCCCCS)C(=O)Nc1ccccc1
InChIKey: PLWFKMKFFURSPO-IRXDYDNUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 391.54, ALogP 2.61, HBA 4, HBD 3, PSA 78.51, QED 0.45
Compound (SMILES): O=C1NCCC[C@H]1C(=O)N[C@@H](CCCCCS)C(=O)Nc1ccccc1
InChIKey: ILCBWDQDWOLKIQ-CVEARBPZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 377.51, ALogP 2.13, HBA 4, HBD 4, PSA 87.3, QED 0.3
Compound (SMILES): Cc1noc(C)c1-c1ccc(-c2nc3cnccn3c2NC(C)(C)C)cc1
InChIKey: YXPVTKHEWGXKEY-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IZX4
Assay: Binding affinity to TAF1L (unknown origin) by bromodomain displacement assay
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 361.45, ALogP 4.88, HBA 6, HBD 1, PSA 68.25, QED 0.56
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: PFSNIQDNVQKULM-TUFLPTIASA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 652.82, ALogP -1.01, HBA 10, HBD 9, PSA 277.37, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: QNGSZDJLWYVTQN-MLCQCVOFSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant hepsin (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 661.83, ALogP -0.31, HBA 10, HBD 9, PSA 262.96, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: BSCYVKJQDUSMFJ-CQJMVLFOSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant hepsin (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 710.86, ALogP 0.58, HBA 9, HBD 9, PSA 267.14, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: CFSDWWHMXFUPKB-ZJZGAYNASA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant hepsin (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 686.84, ALogP -0.81, HBA 10, HBD 9, PSA 277.37, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: KJLKBVQGEXTILS-CQJMVLFOSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant hepsin (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 671.87, ALogP 0.97, HBA 9, HBD 8, PSA 234.28, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: RETMNWIAJUVWLF-MUGJNUQGSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant hepsin (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 680.84, ALogP -1.88, HBA 10, HBD 11, PSA 313.25, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: LNFLFMVSXZPRHU-XSLAGTTESA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant hepsin (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 611.73, ALogP -2.15, HBA 10, HBD 9, PSA 271.58, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: DIOWGKUHSWDAQR-CMOCDZPBSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant hepsin (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 680.88, ALogP -1.01, HBA 10, HBD 11, PSA 296.18, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: WKFXBFMYZUNDEO-FWEHEUNISA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant hepsin (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 738.92, ALogP 0.58, HBA 9, HBD 11, PSA 285.95, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: AGLYIVQPVAYVMN-MUGJNUQGSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant hepsin (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 611.77, ALogP -1.28, HBA 10, HBD 9, PSA 254.51, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: QCZLVVCFUACPGA-MUGJNUQGSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant hepsin (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 620.74, ALogP -1.45, HBA 10, HBD 9, PSA 257.17, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: UNOVDKDICJRWRT-LJWNLINESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 710.91, ALogP 1.45, HBA 9, HBD 9, PSA 250.07, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: GWIRLHLNQLEUAV-MLCQCVOFSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant hepsin (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 645.79, ALogP -1.09, HBA 10, HBD 9, PSA 254.51, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: ZRJSFZXXCBTZHR-MUGJNUQGSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 638.8, ALogP -1.4, HBA 10, HBD 9, PSA 277.37, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: DVZQOTUGXDAQNJ-VJANTYMQSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant hepsin (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 639.78, ALogP -2.15, HBA 10, HBD 11, PSA 290.39, QED 0.03
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1)[C@@H](C)O
InChIKey: VFNBZASFQVJNJZ-GVVDHYSOSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 625.8, ALogP -0.9, HBA 10, HBD 9, PSA 254.51, QED 0.04