lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CCC(=O)c1ccncc1)Cc1ccccc1
InChIKey: DFPSZMMZLZYYAQ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 268.36, ALogP 3.18, HBA 3, HBD 0, PSA 33.2, QED 0.72
Compound (SMILES): CC(C)(C)N(CCC(=O)c1ccncc1)Cc1ccccc1
InChIKey: FFONSRJINLSXHG-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 296.41, ALogP 3.96, HBA 3, HBD 0, PSA 33.2, QED 0.76
Compound (SMILES): CC(C)N(CCC(=O)c1ccncc1)Cc1ccccc1
InChIKey: PENDZQJBZVSZAV-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 282.39, ALogP 3.57, HBA 3, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): CCN(CCC(=O)c1cccs1)Cc1ccccc1
InChIKey: LRMNBRIPTLFDEK-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 273.4, ALogP 3.84, HBA 3, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): CN(CCC(=O)c1cccs1)Cc1ccccc1
InChIKey: ZFHDLFSAKBZORM-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 259.37, ALogP 3.45, HBA 3, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCCCCCCCCNC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: BISFZYVCWGSOEQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in Sf9 cells assessed as inhibition of receptor autophosphorylation by DELFIA time resolved fluorimetry
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 437.54, ALogP 5.41, HBA 5, HBD 2, PSA 88.77, QED 0.37
Compound (SMILES): CCCCCCCCCCNC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: MTYAURPRLBYOMT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in Sf9 cells assessed as inhibition of receptor autophosphorylation by DELFIA time resolved fluorimetry
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 451.56, ALogP 5.8, HBA 5, HBD 2, PSA 88.77, QED 0.32
Compound (SMILES): CCCCCCCCCCCCNC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: IAGJQFPVZNCGIJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in Sf9 cells assessed as inhibition of receptor autophosphorylation by DELFIA time resolved fluorimetry
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 479.62, ALogP 6.58, HBA 5, HBD 2, PSA 88.77, QED 0.24
Compound (SMILES): CCCCCCCCCCCCCCNC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: OEJNEVMDTBUXDF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in Sf9 cells assessed as inhibition of receptor autophosphorylation by DELFIA time resolved fluorimetry
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 507.67, ALogP 7.36, HBA 5, HBD 2, PSA 88.77, QED 0.19
Compound (SMILES): CC(C)CC[C@H](c1ccnc(C(F)(F)F)n1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: CDMCOLKKMXAWKC-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 517.51, ALogP 6.92, HBA 4, HBD 1, PSA 66.32, QED 0.39
Compound (SMILES): Cn1cncc1[C@H](O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21
InChIKey: YZFYPECRJZGSGJ-IZZNHLLZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 522.05, ALogP 4.7, HBA 7, HBD 1, PSA 83.72, QED 0.54
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(NC(=O)Nc4c(Cl)cccc4Cl)c3CC[C@@H]21
InChIKey: SVNHWLZUROYKTP-LADGPHEKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 516.86, ALogP 6.93, HBA 3, HBD 3, PSA 64.6, QED 0.35
Compound (SMILES): CCC(=O)Nc1cccc2c1CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C
InChIKey: GAXIVOLCJAGLQT-SIKLNZKXSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 384.91, ALogP 4.33, HBA 3, HBD 2, PSA 52.57, QED 0.81
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cc(CN4CCN(c5ccccn5)CC4)ccc3CC[C@@H]21
InChIKey: PCZMYCPDZLHZCQ-LITSAYRRSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 489.06, ALogP 4.7, HBA 5, HBD 1, PSA 42.84, QED 0.58
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cc(CN4CCCCC4)ccc3CC[C@@H]21
InChIKey: PSRASBIMNWAVNL-UKILVPOCSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 410.99, ALogP 4.97, HBA 3, HBD 1, PSA 26.71, QED 0.76
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(Oc3ncc(Cl)cc3Cl)cc2Cl)S1
InChIKey: ZHMRBYQBEFSWGD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 403.67, ALogP 4.73, HBA 5, HBD 1, PSA 68.29, QED 0.8
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(Oc3ccc(Cl)cc3Cl)cc2C(F)(F)F)S1
InChIKey: IUVMNJUDNXSYHO-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 436.24, ALogP 5.7, HBA 4, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): COc1cc(Oc2ccc(Cl)cc2Cl)ccc1CC1SC(=O)NC1=O
InChIKey: LKSQVJZAABFMRR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 1407 nM (pChEMBL 5.849999904632568)
Descriptors: MW 398.27, ALogP 4.69, HBA 5, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): COc1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1CC1SC(=O)NC1=O
InChIKey: PTHJGIKVBKYWFL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 13850 nM (pChEMBL 4.860000133514404)
Descriptors: MW 432.81, ALogP 4.45, HBA 6, HBD 1, PSA 77.52, QED 0.75
Compound (SMILES): Cc1cc(Oc2ncc(C(F)(F)F)cc2Cl)cc(C)c1CC1SC(=O)NC1=O
InChIKey: SWLRZTQYTFQLCN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 5454 nM (pChEMBL 5.260000228881836)
Descriptors: MW 430.83, ALogP 5.06, HBA 5, HBD 1, PSA 68.29, QED 0.73
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(Br)c3CC[C@@H]21
InChIKey: BXQUKLOIAUHWPJ-PKOBYXMFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCh23390 from dopamine D1 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 392.72, ALogP 4.74, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(C=O)c3CC[C@@H]21
InChIKey: DCYQDLXNSVPRHU-AZUAARDMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCh23390 from dopamine D1 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 341.84, ALogP 3.79, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(CO)c3CC[C@@H]21
InChIKey: FZRWUKVGDQMBQT-AZUAARDMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCh23390 from dopamine D1 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 343.85, ALogP 3.47, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(N4CCCC4=O)c3CC[C@@H]21
InChIKey: XVAIBFITQWHLML-NZQKXSOJSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCh23390 from dopamine D1 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 396.92, ALogP 4.11, HBA 3, HBD 1, PSA 43.78, QED 0.79
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(/C=N/O)c3CC[C@@H]21
InChIKey: QVUZSJNQXRQOLM-DTKOAWRHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCh23390 from dopamine D1 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 356.85, ALogP 3.79, HBA 4, HBD 2, PSA 56.06, QED 0.46
Compound (SMILES): Cc1ccccc1-c1nn(C)c2sc(C(=O)NC(C)CN3CCN(c4ncccn4)CC3)cc12
InChIKey: QLDDMPATPDYNRE-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 475.62, ALogP 3.34, HBA 8, HBD 1, PSA 79.18, QED 0.46
Compound (SMILES): CCn1nc(-c2ccccc2)c2cc(C(=O)NC(C)CN3CCN(c4ncccn4)CC3)sc21
InChIKey: QQNPMGDBNUSVCE-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 475.62, ALogP 3.52, HBA 8, HBD 1, PSA 79.18, QED 0.44
Compound (SMILES): CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cc2c(-c3ccccc3)nn(-c3ccccc3)c2s1
InChIKey: BAMPXLDVUGWNLH-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.67, ALogP 4.48, HBA 8, HBD 1, PSA 79.18, QED 0.34
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(C(=O)NC(C)CN3CCN(c4ncccn4)CC3)cc12
InChIKey: XXVLAXRNSXALSX-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 461.6, ALogP 3.13, HBA 8, HBD 1, PSA 79.18, QED 0.48
Compound (SMILES): Cc1cn(C2CCN(C(=O)P(=O)(O)O)C2)c(=O)[nH]c1=O
InChIKey: DOXKBGLOKWJXDU-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5FVR2
Assay: Inhibition of thymidine phosphorylase in T cell lymphomas of Sprague-Dawley rat in presence of 100 uM thymidine and 200 uM phosphate
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 303.21, ALogP -0.61, HBA 5, HBD 3, PSA 132.7, QED 0.62
Compound (SMILES): Cc1cn(C2CCN(C(=S)P(=O)(O)O)C2)c(=O)[nH]c1=O
InChIKey: LIDNWHXMCUSHHZ-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5FVR2
Assay: Inhibition of thymidine phosphorylase in T cell lymphomas of Sprague-Dawley rat in presence of 100 uM thymidine and 200 uM phosphate
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 319.28, ALogP -0.45, HBA 5, HBD 3, PSA 115.63, QED 0.5
Compound (SMILES): Cc1cn([C@@H]2CN(C(=O)P(=O)(O)O)C[C@H]2O)c(=O)[nH]c1=O
InChIKey: CFDPBOPUGKGHEZ-RNFRBKRXSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5FVR2
Assay: Inhibition of thymidine phosphorylase in T cell lymphomas of Sprague-Dawley rat in presence of 100 uM thymidine and 200 uM phosphate
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 319.21, ALogP -1.64, HBA 6, HBD 4, PSA 152.93, QED 0.48
Compound (SMILES): Cc1cn([C@@H]2CN(CP(=O)(O)O)C[C@@H]2O)c(=O)[nH]c1=O
InChIKey: IEWVSQMDFYBJGG-SFYZADRCSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5FVR2
Assay: Inhibition of thymidine phosphorylase in T cell lymphomas of Sprague-Dawley rat in presence of 100 uM thymidine and 200 uM phosphate
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 305.23, ALogP -1.8, HBA 6, HBD 4, PSA 135.86, QED 0.48
Compound (SMILES): Cc1cn([C@@H]2CN(C(=O)P(=O)(O)O)C[C@@H]2O)c(=O)[nH]c1=O
InChIKey: CFDPBOPUGKGHEZ-RQJHMYQMSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5FVR2
Assay: Inhibition of thymidine phosphorylase in T cell lymphomas of Sprague-Dawley rat in presence of 100 uM thymidine and 200 uM phosphate
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 319.21, ALogP -1.64, HBA 6, HBD 4, PSA 152.93, QED 0.48
Compound (SMILES): O=C(CCN(CCO)Cc1ccccc1)c1cccs1
InChIKey: QAXXJKQLJQDSSP-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 289.4, ALogP 2.82, HBA 4, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): CC(C)N(CCO)CCC(=O)c1cccs1
InChIKey: YWRNUTRYOVUJCI-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 241.36, ALogP 2.02, HBA 4, HBD 1, PSA 40.54, QED 0.74
Compound (SMILES): CCCCN(CCO)CCC(=O)c1cccs1
InChIKey: XCSURYQHAVXNOQ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 255.38, ALogP 2.42, HBA 4, HBD 1, PSA 40.54, QED 0.69
Compound (SMILES): O=C(CCN(CCO)CCO)c1cccs1
InChIKey: RAABBENUELYZAM-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 243.33, ALogP 0.61, HBA 5, HBD 2, PSA 60.77, QED 0.66
Compound (SMILES): CC(C)(C)N(CCO)CCC(=O)c1cccs1
InChIKey: ANEPMDHTUYHHHH-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 255.38, ALogP 2.41, HBA 4, HBD 1, PSA 40.54, QED 0.79
Compound (SMILES): CN(CCO)CCC(=O)c1cccs1
InChIKey: TUVICZPPRXBBDS-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 213.3, ALogP 1.24, HBA 4, HBD 1, PSA 40.54, QED 0.72
Compound (SMILES): CC(C)N(CCC(=O)c1ccc(Br)s1)Cc1ccccc1
InChIKey: AOUTWVODZBETCZ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 366.32, ALogP 4.99, HBA 3, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): CC(C)(C)N(CCC(=O)c1ccc(Br)s1)Cc1ccccc1
InChIKey: FDXSWIGANSTCJG-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 380.35, ALogP 5.38, HBA 3, HBD 0, PSA 20.31, QED 0.63
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCCCCC[n+]1cccc2ccccc21
InChIKey: BQBQXOPFEOSWPV-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte recombinant AChE by modified Ellman's method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.49, ALogP 4.83, HBA 0, HBD 0, PSA 7.76, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: ZWDVFZPEKBMXHF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in Sf9 cells assessed as inhibition of receptor autophosphorylation by DELFIA time resolved fluorimetry
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 535.73, ALogP 8.14, HBA 5, HBD 2, PSA 88.77, QED 0.15
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: UESVIKXUQPDQCL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in Sf9 cells assessed as inhibition of receptor autophosphorylation by DELFIA time resolved fluorimetry
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 563.78, ALogP 8.92, HBA 5, HBD 2, PSA 88.77, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCCCCCCCNC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: LPSOBVBDBKUHSS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in Sf9 cells assessed as inhibition of receptor autophosphorylation by DELFIA time resolved fluorimetry
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 591.83, ALogP 9.7, HBA 5, HBD 2, PSA 88.77, QED 0.11
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCOc1cccc2[nH]c4ccccc4c12)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: RSAFPCBXVMEOQF-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 531.59, ALogP 6.18, HBA 5, HBD 1, PSA 65.82, QED 0.21
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCOc1cccc2[nH]c4ccccc4c12)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: JPDUWRRIJILMIP-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 545.62, ALogP 6.57, HBA 5, HBD 1, PSA 65.82, QED 0.18
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCOc1cccc2[nH]c4ccccc4c12)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: OXWRKTQCMYPOFY-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 559.64, ALogP 6.96, HBA 5, HBD 1, PSA 65.82, QED 0.16
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCCOc1cccc2[nH]c4ccccc4c12)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: OXKWJIRWFGWWLK-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 573.67, ALogP 7.35, HBA 5, HBD 1, PSA 65.82, QED 0.14
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCCCOc1cccc2[nH]c4ccccc4c12)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: HQTHKORYTONCBA-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 587.7, ALogP 7.74, HBA 5, HBD 1, PSA 65.82, QED 0.13
Compound (SMILES): Cn1cncc1[C@@H](O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21
InChIKey: YZFYPECRJZGSGJ-UIOOFZCWSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 522.05, ALogP 4.7, HBA 7, HBD 1, PSA 83.72, QED 0.54
Compound (SMILES): CCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cc1
InChIKey: PPNHFQVBAFEEFT-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosystem II in Spinacia oleracea (spinach) chloroplasts assessed as reduction of photosynthetic electron transport
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 353.21, ALogP 4.35, HBA 3, HBD 2, PSA 67.43, QED 0.86
Compound (SMILES): CCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cc1
InChIKey: CKWSPHAZLCVLMT-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosystem II in Spinacia oleracea (spinach) chloroplasts assessed as reduction of photosynthetic electron transport
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 395.29, ALogP 5.52, HBA 3, HBD 2, PSA 67.43, QED 0.61
Compound (SMILES): CCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cc1
InChIKey: AKRORENOIVFMNC-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosystem II in Spinacia oleracea (spinach) chloroplasts assessed as reduction of photosynthetic electron transport
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 409.31, ALogP 5.91, HBA 3, HBD 2, PSA 67.43, QED 0.53
Compound (SMILES): O=C(CC(C(=O)Nc1ccccc1)N1CCCCC1)c1ccccc1
InChIKey: DEYAXFNTLXBHRA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.44, ALogP 3.75, HBA 3, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): Cc1ccc(C)c(C(=O)CC(C(=O)Nc2ccccc2)N2CCCCC2)c1
InChIKey: NAWUHQDFWMTDKF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 4.37, HBA 3, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): COc1ccc(C(=O)CC(C(=O)Nc2ccccc2)N2CCCCC2)cc1
InChIKey: WAVWZXOIGCOVHU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.46, ALogP 3.76, HBA 4, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): CC(C)c1ccc(C(=O)CC(C(=O)Nc2ccccc2)N2CCCCC2)cc1
InChIKey: KVEZBEAKKFKUTJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 378.52, ALogP 4.88, HBA 3, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/Cn1c[n+](C)c2ncnc(N)c21.[Cl-]
InChIKey: VKMLEXNPDUMVEC-ZHZNLTMTSA-M
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP as substrate assessed as rate of hydrolysis incubated for 10 mins prior to substrate addition measured after 30 mins by microplate reader analysis
Measurement: IC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 422.64, ALogP 5.36, HBA 4, HBD 1, PSA 60.61, QED 0.52
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(Oc3ncc(C(F)(F)F)cc3Cl)c3ccccc23)S1
InChIKey: DQAWGRUXEPGAGZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 23587 nM (pChEMBL 4.630000114440918)
Descriptors: MW 452.84, ALogP 5.59, HBA 5, HBD 1, PSA 68.29, QED 0.56
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(Oc3ccc(F)cc3)cc2)S1
InChIKey: CTHLPRKJKDPGKD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 317.34, ALogP 3.51, HBA 4, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): CO/N=C/c1cccc2c1CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C
InChIKey: XSNJPPIVERUUQP-OMJZWIOZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCh23390 from dopamine D1 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 370.88, ALogP 3.96, HBA 4, HBD 1, PSA 45.06, QED 0.64
Compound (SMILES): CCO/N=C/c1cccc2c1CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C
InChIKey: HSUMSZZOHVUKPB-ROZQTZPBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCh23390 from dopamine D1 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 384.91, ALogP 4.35, HBA 4, HBD 1, PSA 45.06, QED 0.63
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(/C=N/OCc4ccccc4)c3CC[C@@H]21
InChIKey: YUNGHULYKDVTOC-JJQUOXMWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCh23390 from dopamine D1 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 446.98, ALogP 5.53, HBA 4, HBD 1, PSA 45.06, QED 0.42
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(/C=N/Oc4ccccc4)c3CC[C@@H]21
InChIKey: GTVFZXONQFRIKN-WBBPVWTJSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCh23390 from dopamine D1 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 432.95, ALogP 5.39, HBA 4, HBD 1, PSA 45.06, QED 0.45
Compound (SMILES): CCCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey: GBUPAHJHIJULEM-LJQANCHMSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02485
Assay: Displacement of [3H]nitrendipine from dihydropyridine receptor in rat cardiac membrane
Measurement: IC50 = 8.14 nM (pChEMBL 8.09000015258789)
Descriptors: MW 402.45, ALogP 3.74, HBA 7, HBD 1, PSA 107.77, QED 0.31
Compound (SMILES): CCCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIKey: GBUPAHJHIJULEM-IBGZPJMESA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02485
Assay: Displacement of [3H]nitrendipine from dihydropyridine receptor in rat cardiac membrane
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 402.45, ALogP 3.74, HBA 7, HBD 1, PSA 107.77, QED 0.31
Compound (SMILES): CCCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIKey: GBUPAHJHIJULEM-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02485
Assay: Displacement of [3H]nitrendipine from dihydropyridine receptor in rat cardiac membrane
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 402.45, ALogP 3.74, HBA 7, HBD 1, PSA 107.77, QED 0.31
Compound (SMILES): CC(=O)N1CCN(CC(C)NC(=O)c2cc3c(-c4ccccc4)nn(C)c3s2)CC1
InChIKey: WLMBSKSEPQCRJV-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 425.56, ALogP 2.58, HBA 6, HBD 1, PSA 70.47, QED 0.68
Compound (SMILES): CC(=O)N1CCN(CC(C)NC(=O)c2cc3c(-c4ccc(C)cc4)nn(C)c3s2)CC1
InChIKey: HXEWFZXRPYVCFM-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 439.59, ALogP 2.89, HBA 6, HBD 1, PSA 70.47, QED 0.66
Compound (SMILES): CC(=O)N1CCN(CC(C)NC(=O)c2cc3c(-c4ccccc4F)nn(C)c3s2)CC1
InChIKey: VEXWNKYGWUAGTB-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 443.55, ALogP 2.72, HBA 6, HBD 1, PSA 70.47, QED 0.66
Compound (SMILES): CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cc2c(-c3ccccc3)nn(C)c2o1
InChIKey: NHHOPGGRIJFZHR-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.53, ALogP 2.56, HBA 8, HBD 1, PSA 92.32, QED 0.49
Compound (SMILES): Cc1ccc(-c2cc(=S)c3ccccc3o2)cc1
InChIKey: PUUXSOGZGHKVIT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyramine oxidation assay
Measurement: IC50 = 6690 nM (pChEMBL 5.170000076293945)
Descriptors: MW 252.34, ALogP 5.14, HBA 2, HBD 0, PSA 13.14, QED 0.56
Compound (SMILES): COc1ccc(-c2cc(=S)c3ccccc3o2)cc1
InChIKey: VNYCDMLKRQOQKQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyramine oxidation assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 268.34, ALogP 4.84, HBA 3, HBD 0, PSA 22.37, QED 0.62
Compound (SMILES): Fc1ccc(-c2cc(=S)c3ccc(F)cc3o2)cc1
InChIKey: JDKXGUUVCBWLSB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyramine oxidation assay
Measurement: IC50 = 6890 nM (pChEMBL 5.159999847412109)
Descriptors: MW 274.29, ALogP 5.11, HBA 2, HBD 0, PSA 13.14, QED 0.57
Compound (SMILES): Cc1ccc(-c2cc(=S)c3ccc(F)cc3o2)cc1
InChIKey: SJJJFWHFSTWMGP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyramine oxidation assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 270.33, ALogP 5.28, HBA 2, HBD 0, PSA 13.14, QED 0.56
Compound (SMILES): Cc1cn([C@@H]2CN(C(=S)P(=O)(O)O)C[C@@H]2O)c(=O)[nH]c1=O
InChIKey: VNDWJLZGVZKKNV-RQJHMYQMSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5FVR2
Assay: Inhibition of thymidine phosphorylase in T cell lymphomas of Sprague-Dawley rat in presence of 100 uM thymidine and 200 uM phosphate
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 335.28, ALogP -1.47, HBA 6, HBD 4, PSA 135.86, QED 0.38
Compound (SMILES): Cc1cn(CC(CF)OCP(=O)(O)O)c(=O)[nH]c1=O
InChIKey: XAINBMUVTTVGJT-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 296.19, ALogP -0.67, HBA 5, HBD 3, PSA 121.62, QED 0.6
Compound (SMILES): Cc1cn(CC(CO)OCP(=O)(O)O)c(=O)[nH]c1=O
InChIKey: NXSCESRMUVPASQ-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 294.2, ALogP -1.64, HBA 6, HBD 4, PSA 141.85, QED 0.46
Compound (SMILES): Cc1cn(CC(C)OCP(=O)(O)O)c(=O)[nH]c1=O
InChIKey: XIZPVMOLDUEBMU-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 278.2, ALogP -0.61, HBA 5, HBD 3, PSA 121.62, QED 0.62
Compound (SMILES): CCN(CCC(=O)c1ccc(Br)s1)Cc1ccccc1
InChIKey: YVDCQOPXAKZWPM-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 352.3, ALogP 4.61, HBA 3, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): CCCCN(CCO)CCC(=O)c1ccc(Br)s1
InChIKey: UGLJMTIHLXTWOP-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 334.28, ALogP 3.18, HBA 4, HBD 1, PSA 40.54, QED 0.71
Compound (SMILES): CC(C)N(CCC(=O)c1ccc(Cl)s1)Cc1ccccc1
InChIKey: KREIUVNXWGWJRY-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 321.87, ALogP 4.88, HBA 3, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): CC(C)(C)N(CCC(=O)c1ccc(Cl)s1)Cc1ccccc1
InChIKey: YFUVQCVLMGHYQA-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 335.9, ALogP 5.28, HBA 3, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): CCN(CCC(=O)c1ccc(Cl)s1)Cc1ccccc1
InChIKey: CATWWWMVFLCJKS-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 307.85, ALogP 4.5, HBA 3, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): CN(CCC(=O)c1ccc(Cl)s1)Cc1ccccc1
InChIKey: XFMQGXMILHCDAU-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 293.82, ALogP 4.11, HBA 3, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): O=C(CCN(CCO)Cc1ccccc1)c1ccc(Cl)s1
InChIKey: HNDYVKBERKYRGX-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 323.85, ALogP 3.47, HBA 4, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc2c(c1O)C[C@@H](O)[C@@H](c1ccc(O)c(O)c1)O2
InChIKey: PBYRKMXDROOXMU-KCXYZFMFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human rheumatoid synovial fibroblasts gelatinase A after 30 mins by fluorescence plate reader
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 866.78, ALogP 4.44, HBA 18, HBD 15, PSA 331.14, QED 0.11
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc2c(c1O)C(c1c(O)cc(O)c3c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C3)[C@@H](O)[C@@H](c1ccc(O)c(O)c1)O2
InChIKey: SXEONTJNLWOUBB-MYXCDZCHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human rheumatoid synovial fibroblasts gelatinase A after 30 mins by fluorescence plate reader
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 866.78, ALogP 4.44, HBA 18, HBD 15, PSA 331.14, QED 0.11
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
InChIKey: QRFZGLTZLZZHCM-NWYMYRDLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human rheumatoid synovial fibroblasts gelatinase A after 30 mins by fluorescence plate reader
Measurement: IC50 = 43200 nM (pChEMBL 4.369999885559082)
Descriptors: MW 1443.29
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCOn1nnc2ccccc21)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: RYYILPLTWAQFNP-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman method
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 483.5, ALogP 3.34, HBA 8, HBD 0, PSA 80.74, QED 0.27
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCOn1nnc2ccccc21)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: CNYNXTDEJYBPOF-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman method
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 497.53, ALogP 3.73, HBA 8, HBD 0, PSA 80.74, QED 0.25
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCOn1nnc2ccccc21)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: DNCWISWCMPQBEF-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman method
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 511.56, ALogP 4.12, HBA 8, HBD 0, PSA 80.74, QED 0.23
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cc1
InChIKey: NOKDZPXAKMDTCT-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosystem II in Spinacia oleracea (spinach) chloroplasts assessed as reduction of photosynthetic electron transport
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 423.34, ALogP 6.3, HBA 3, HBD 2, PSA 67.43, QED 0.47
Compound (SMILES): CCCCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cc1
InChIKey: MALCFRIGLCRDKG-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosystem II in Spinacia oleracea (spinach) chloroplasts assessed as reduction of photosynthetic electron transport
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 437.37, ALogP 6.69, HBA 3, HBD 2, PSA 67.43, QED 0.41
Compound (SMILES): CCCCCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cc1
InChIKey: WUASAQUWCDRMCR-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosystem II in Spinacia oleracea (spinach) chloroplasts assessed as reduction of photosynthetic electron transport
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 451.39, ALogP 7.08, HBA 3, HBD 2, PSA 67.43, QED 0.36
Compound (SMILES): CCCCCCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cc1
InChIKey: MUJJUIGTYZEXQJ-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosystem II in Spinacia oleracea (spinach) chloroplasts assessed as reduction of photosynthetic electron transport
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 465.42, ALogP 7.47, HBA 3, HBD 2, PSA 67.43, QED 0.32
Compound (SMILES): CC(C)c1ccc(C(=O)CC(C(=O)Nc2ccccc2)N2CCCCC2)c(C(C)C)c1
InChIKey: XSOPXIMOBJSKIN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 420.6, ALogP 6, HBA 3, HBD 1, PSA 49.41, QED 0.53
Compound (SMILES): O=C(CC(C(=O)Nc1ccccc1)N1CCCCC1)c1ccc2c(c1)CCCC2
InChIKey: FSCZFBMLFOGLPT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 390.53, ALogP 4.63, HBA 3, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): O=C(CC(C(=O)Nc1ccccc1)N1CCOCC1)c1ccccc1
InChIKey: UBEYXPQPKIXMLU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.41, ALogP 2.6, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): Cc1ccc(C)c(C(=O)CC(C(=O)Nc2ccccc2)N2CCOCC2)c1
InChIKey: QCBSFOLIKYKHBE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.46, ALogP 3.22, HBA 4, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4ccccc4)c3CC[C@@H]21
InChIKey: QZNCIWJMJBFQLD-UKILVPOCSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCh23390 from dopamine D1 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 389.93, ALogP 5.65, HBA 2, HBD 1, PSA 23.47, QED 0.58
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4cccc(F)c4)c3CC[C@@H]21
InChIKey: ONKJNCWHGRFIII-UKILVPOCSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCh23390 from dopamine D1 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 407.92, ALogP 5.79, HBA 2, HBD 1, PSA 23.47, QED 0.55
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4cccc(C#N)c4)c3CC[C@@H]21
InChIKey: ALORGORVZSRMKI-AZGAKELHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCh23390 from dopamine D1 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 414.94, ALogP 5.52, HBA 3, HBD 1, PSA 47.26, QED 0.57
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4cccc([N+](=O)[O-])c4)c3CC[C@@H]21
InChIKey: ZFVZMDQRPQIZMH-UKILVPOCSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCh23390 from dopamine D1 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 434.92, ALogP 5.56, HBA 4, HBD 1, PSA 66.61, QED 0.42
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)NC(C)(C)CN1CCN(c2ncccn2)CC1
InChIKey: OJQNJHZJRWSQLA-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.56, ALogP 3.55, HBA 7, HBD 1, PSA 87.39, QED 0.54
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)NCCN1CCN(c2ncccn2)CC1
InChIKey: VBLZZEZAMDMOAN-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.51, ALogP 2.78, HBA 7, HBD 1, PSA 87.39, QED 0.58
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)NC(CC)CN1CCN(c2ncccn2)CC1
InChIKey: IIFLRUPASLUPNE-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.56, ALogP 3.55, HBA 7, HBD 1, PSA 87.39, QED 0.52
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N(C)CCN1CCN(c2ncccn2)CC1
InChIKey: RKOSFCMEPGMAEW-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.53, ALogP 3.12, HBA 7, HBD 0, PSA 78.6, QED 0.52
Compound (SMILES): Cc1ccc(-c2cc(=S)c3ccc(C)cc3o2)cc1
InChIKey: LDIMKSQQZFWQLA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyramine oxidation assay
Measurement: IC50 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 266.37, ALogP 5.45, HBA 2, HBD 0, PSA 13.14, QED 0.54
Compound (SMILES): COc1ccc2c(=S)cc(-c3ccc(C)cc3)oc2c1
InChIKey: HJUOMZBCQPCXHZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyramine oxidation assay
Measurement: IC50 = 7610 nM (pChEMBL 5.119999885559082)
Descriptors: MW 282.36, ALogP 5.15, HBA 3, HBD 0, PSA 22.37, QED 0.61
Compound (SMILES): COc1ccc(-c2cc(=S)c3ccc(OC)cc3o2)cc1
InChIKey: ZYXKUYXLZDABHC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyramine oxidation assay
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 298.36, ALogP 4.85, HBA 4, HBD 0, PSA 31.6, QED 0.65
Compound (SMILES): O=c1c(Br)cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1CCCCCCCCP(=O)(O)O
InChIKey: PRAAYWBIBCEBSK-IXYNUQLISA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 515.29, ALogP -0.1, HBA 9, HBD 5, PSA 171.45, QED 0.2
Compound (SMILES): COc1ccc(-c2ccnc3cc(-c4ccccc4)nn23)cc1OC1CCCC1
InChIKey: NJEJCHFWECFTHI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 385.47, ALogP 5.39, HBA 5, HBD 0, PSA 48.65, QED 0.46
Compound (SMILES): COc1ccc(-c2ccnc3cc(-c4ccccc4Br)nn23)cc1OC1CCCC1
InChIKey: XINTTWWAJNHQJU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 464.36, ALogP 6.16, HBA 5, HBD 0, PSA 48.65, QED 0.36
Compound (SMILES): COc1ccc(-c2ccnc3cc(-c4ccccc4OC)nn23)cc1OC1CCCC1
InChIKey: WIBHJYMNEZFFDG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 415.49, ALogP 5.4, HBA 6, HBD 0, PSA 57.88, QED 0.42
Compound (SMILES): CC(C)N(CCO)CCC(=O)c1ccc(Cl)s1
InChIKey: ADCVOISDSRYKES-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 275.8, ALogP 2.68, HBA 4, HBD 1, PSA 40.54, QED 0.78
Compound (SMILES): O=C(CCN(CCO)CCO)c1ccc(Cl)s1
InChIKey: VGIADEYDEXJNOA-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 277.77, ALogP 1.26, HBA 5, HBD 2, PSA 60.77, QED 0.7
Compound (SMILES): CC(C)N(CCC(=O)c1ccsc1)Cc1ccccc1
InChIKey: UFNAODLLJPXBCF-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 287.43, ALogP 4.23, HBA 3, HBD 0, PSA 20.31, QED 0.71