lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)[C@H]1CC[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2(c3ccc(F)cc3)CCC2)CC1
InChIKey: CEJFUNQKPFTDBG-UBFVSLLYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from rat V1A receptor expressed in CHO cells
Measurement: Ki = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 500.06, ALogP 4.62, HBA 3, HBD 2, PSA 61.44, QED 0.56
Compound (SMILES): CN(C)[C@H]1CC[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2(c3ccc(F)cc3)CCCC2)CC1
InChIKey: SRXZYOHFALAFAK-TWJOJJKGSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from rat V1A receptor expressed in CHO cells
Measurement: Ki = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 514.09, ALogP 5.01, HBA 3, HBD 2, PSA 61.44, QED 0.52
Compound (SMILES): CN(C)[C@H]1CC[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2(c3ccc(F)cc3)CC2)CC1
InChIKey: ANLGSZHSYWTWCO-WXFUMESZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from rat V1A receptor expressed in CHO cells
Measurement: Ki = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 486.03, ALogP 4.23, HBA 3, HBD 2, PSA 61.44, QED 0.59
Compound (SMILES): CN(C)[C@H]1CC[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)Cc2ccc(F)cc2)CC1
InChIKey: OUKGXVIBVLCUHQ-DNVJHFABSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from rat V1A receptor expressed in CHO cells
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 459.99, ALogP 3.74, HBA 3, HBD 2, PSA 61.44, QED 0.63
Compound (SMILES): O=C(NCCCO)[C@@H](Cc1ccc(Cl)cc1)NC(=O)C1(c2ccc(F)cc2)CCCC1
InChIKey: BFOCNLAHZCLTJK-OAQYLSRUSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from rat V1A receptor expressed in CHO cells
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 446.95, ALogP 3.52, HBA 3, HBD 3, PSA 78.43, QED 0.52
Compound (SMILES): CC(O)CCNC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)Cc1ccc(Cl)cc1
InChIKey: NGTVHCHZVOPQMS-JANGERMGSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 423.34, ALogP 3.15, HBA 3, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): CC(CCO)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)Cc1ccc(Cl)cc1
InChIKey: BVRSPIJLGRQHSF-JANGERMGSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 423.34, ALogP 3.15, HBA 3, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)NC1CCCC(O)C1
InChIKey: KHPINRRVXGWDQG-XVAXZDLZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 0.6761 nM (pChEMBL 9.170000076293945)
Descriptors: MW 449.38, ALogP 3.68, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1CC[C@@H](O)CC1
InChIKey: ADOTWAYEZMWJBX-QHAWAJNXSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from rat V1A receptor expressed in CHO cells
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 449.38, ALogP 3.68, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)NC1CCCCC1O
InChIKey: CGKHAKNUNHIBMG-NYLDSWQDSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 449.38, ALogP 3.68, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): COc1ccc(-c2nc3ccccn3c2NC2CCCCC2)cc1
InChIKey: LXOYHIWGZSTGHR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-DPCPX from A1 receptor in rat whole brain membrane
Measurement: Ki = 7610 nM (pChEMBL 5.119999885559082)
Descriptors: MW 321.42, ALogP 4.75, HBA 4, HBD 1, PSA 38.56, QED 0.75
Compound (SMILES): c1ccc(-c2nc3ccccn3c2NC2CCCCC2)cc1
InChIKey: ITAFYXQWMNSVLS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-DPCPX from A1 receptor in rat whole brain membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 291.4, ALogP 4.75, HBA 3, HBD 1, PSA 29.33, QED 0.75
Compound (SMILES): Clc1ccc(-c2nc3ccccn3c2NC2CCCCC2)cc1
InChIKey: GFEOGPSAFBRRPN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-DPCPX from A1 receptor in rat whole brain membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 325.84, ALogP 5.4, HBA 3, HBD 1, PSA 29.33, QED 0.7
Compound (SMILES): Brc1ccc(-c2nc3ccccn3c2NC2CCCCC2)cc1
InChIKey: BPHJEUFBPLLOQZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-DPCPX from A1 receptor in rat whole brain membrane
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 370.29, ALogP 5.51, HBA 3, HBD 1, PSA 29.33, QED 0.66
Compound (SMILES): Fc1ccc(-c2nc3ccccn3c2NC2CCCCC2)cc1
InChIKey: OALGUOIZZBKEAG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-DPCPX from A1 receptor in rat whole brain membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 309.39, ALogP 4.89, HBA 3, HBD 1, PSA 29.33, QED 0.75
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)N4CCC[C@@H]4CN4CCCC4)cc3OC(F)(F)F)nc1-2
InChIKey: WZZWJWWPQJVGAJ-HHHXNRCGSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33P]-gamma-ATP incorporation into substrate by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 716.81, ALogP 6.7, HBA 9, HBD 2, PSA 117.51, QED 0.19
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)N4CCC[C@H]4CN4CCCC4)cc3OC)nc1-2
InChIKey: LTKUHPWNVCRTSA-NDEPHWFRSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 assessed as [33P]-gamma-ATP incorporation into substrate P38-betatide by gamma counting
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 662.84, ALogP 5.81, HBA 9, HBD 2, PSA 117.51, QED 0.22
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)N4CCC[C@H]4CN4CCCC4)cc3OC(F)(F)F)nc1-2
InChIKey: WZZWJWWPQJVGAJ-MHZLTWQESA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33P]-gamma-ATP incorporation into substrate by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 716.81, ALogP 6.7, HBA 9, HBD 2, PSA 117.51, QED 0.19
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)N4CCC(N(C)C)CC4)cc3OC)nc1-2
InChIKey: COJCXGYVLBGQIH-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 assessed as [33P]-gamma-ATP incorporation into substrate P38-betatide by gamma counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 636.8, ALogP 5.27, HBA 9, HBD 2, PSA 117.51, QED 0.26
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)N4CCC(N(C)C)CC4)cc3OC(F)(F)F)nc1-2
InChIKey: MWTWLPODPMOIIN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33P]-gamma-ATP incorporation into substrate by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 690.77, ALogP 6.16, HBA 9, HBD 2, PSA 117.51, QED 0.21
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)N4CCCN(C)CC4)cc3OC)nc1-2
InChIKey: JRZGFHZNTXYGPL-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 assessed as [33P]-gamma-ATP incorporation into substrate P38-betatide by gamma counting
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 622.77, ALogP 4.88, HBA 9, HBD 2, PSA 117.51, QED 0.29
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)N4CCCN(C)CC4)cc3OC(F)(F)F)nc1-2
InChIKey: LTJCDVIZSPUSDR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33P]-gamma-ATP incorporation into substrate by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 676.74, ALogP 5.77, HBA 9, HBD 2, PSA 117.51, QED 0.24
Compound (SMILES): FC(F)(F)c1ccc(-c2nc3ccccn3c2NC2CCCCC2)cc1
InChIKey: CCNPKTIRRDCKKP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-DPCPX from A1 receptor in rat whole brain membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 359.39, ALogP 5.76, HBA 3, HBD 1, PSA 29.33, QED 0.64
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc3ccccn3c2NC2CCCCC2)cc1
InChIKey: PWIHSXHFHAQESQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-DPCPX from A1 receptor in rat whole brain membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 336.4, ALogP 4.65, HBA 5, HBD 1, PSA 72.47, QED 0.56
Compound (SMILES): Oc1ccc(-c2nc3ccccn3c2NC2CCCCC2)cc1
InChIKey: ZVBYBFPFWWXBNP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-DPCPX from A1 receptor in rat whole brain membrane
Measurement: Ki = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 307.4, ALogP 4.45, HBA 4, HBD 2, PSA 49.56, QED 0.75
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cn2ccnn2)C(C)C)C(C)C)ccc1OC
InChIKey: PVITWYQMLYZTLI-LJWNLINESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin preincubated for 30 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 589.82, ALogP 4.1, HBA 9, HBD 3, PSA 133.75, QED 0.2
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4cccc(NS(=O)(=O)c5ccccc5)c4)n[nH]3)cc2)CC1
InChIKey: RRKKHABFIOHAOI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-tagged FLT3 expressing wild type kinase domain expressed in Sf9 insect cells after 4 hrs by Kinase-Glo assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 516.63, ALogP 3.88, HBA 6, HBD 3, PSA 110.43, QED 0.34
Compound (SMILES): O=C(O)CC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)c1nnc(CCc2ccccc2)o1
InChIKey: MMKVQZUTVYGOFV-QHCPKHFHSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS5 by fluorimetric assay
Measurement: IC50 = 57300 nM (pChEMBL 4.239999771118164)
Descriptors: MW 455.51, ALogP 4.86, HBA 5, HBD 2, PSA 105.32, QED 0.35
Compound (SMILES): COc1cc(Cc2nnc([C@H](CCC(=O)O)NC(=O)c3ccc(-c4ccccc4)cc3)o2)cc(OC)c1OC
InChIKey: IBEWQYJGVWEYQH-QFIPXVFZSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS5 by fluorimetric assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 531.57, ALogP 4.69, HBA 8, HBD 2, PSA 133.01, QED 0.27
Compound (SMILES): COc1ccc(CCc2nnc([C@H](CCC(=O)O)NC(=O)c3ccc(-c4ccccc4)cc3)o2)cc1
InChIKey: SFNUBYCWDXOCLE-DEOSSOPVSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS5 by fluorimetric assay
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 485.54, ALogP 4.87, HBA 6, HBD 2, PSA 114.55, QED 0.31
Compound (SMILES): COc1cc(CCc2nnc([C@H](CCC(=O)O)NC(=O)c3ccc(-c4ccccc4)cc3)o2)cc(OC)c1OC
InChIKey: VNLNZIUPYWKAOW-QHCPKHFHSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS5 by fluorimetric assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 545.59, ALogP 4.88, HBA 8, HBD 2, PSA 133.01, QED 0.24
Compound (SMILES): Cc1ccc(NC(=O)c2cc(F)cc(N3CCOCC3)c2)cc1Nc1ncnn2cc(C(=O)c3ccccc3)c(C)c12
InChIKey: JEEFQVVXVXIPDE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 564.62, ALogP 5.55, HBA 8, HBD 2, PSA 100.86, QED 0.25
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)c3ccccc3)c(C)c12
InChIKey: CQPNJQRTSADQCI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of p38delta
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 425.49, ALogP 4.21, HBA 6, HBD 2, PSA 88.39, QED 0.45
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(NS(=O)(=O)c5ccccc5)cc4)n[nH]3)cc2)CC1
InChIKey: TWLIQGHEQROHMD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 516.63, ALogP 3.88, HBA 6, HBD 3, PSA 110.43, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4cccc(NS(=O)(=O)c5cccc(Cl)c5)c4)n[nH]3)cc2)CC1
InChIKey: ZOTXBRHWIDKKFO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-tagged FLT3 expressing wild type kinase domain expressed in Sf9 insect cells after 4 hrs by Kinase-Glo assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 551.07, ALogP 4.54, HBA 6, HBD 3, PSA 110.43, QED 0.31
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4cccc(NS(=O)(=O)c5ccc(Cl)cc5)c4)n[nH]3)cc2)CC1
InChIKey: KYVGWYPQEYQEBJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-tagged Aurora A expressed in Sf9 insect cells after 90 mins by Kinase-Glo assay
Measurement: IC50 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 551.07, ALogP 4.54, HBA 6, HBD 3, PSA 110.43, QED 0.31
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2cccc(-c3cc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)[nH]n3)c2)c1
InChIKey: JWZRVKDTKFYYDV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-tagged Aurora A expressed in Sf9 insect cells after 90 mins by Kinase-Glo assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 530.65, ALogP 4.19, HBA 6, HBD 3, PSA 110.43, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(-c3cc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)[nH]n3)c2)cc1
InChIKey: VVCHAUHKIVIULZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-tagged FLT3 expressing wild type kinase domain expressed in Sf9 insect cells after 4 hrs by Kinase-Glo assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 530.65, ALogP 4.19, HBA 6, HBD 3, PSA 110.43, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(-c3cc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)[nH]n3)c2)cc1
InChIKey: FGVXLCXWOUOYDG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-tagged Aurora A expressed in Sf9 insect cells after 90 mins by Kinase-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 546.65, ALogP 3.89, HBA 7, HBD 3, PSA 119.66, QED 0.31
Compound (SMILES): CCS(=O)(=O)Nc1cccc(-c2cc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)[nH]n2)c1
InChIKey: SZOHDKHNBGVOTF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-tagged Aurora A expressed in Sf9 insect cells after 90 mins by Kinase-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 468.58, ALogP 2.84, HBA 6, HBD 3, PSA 110.43, QED 0.49
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(-c2cc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)[nH]n2)c1
InChIKey: PNQKUBCEFGAMEO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-tagged Aurora A expressed in Sf9 insect cells after 90 mins by Kinase-Glo assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 482.61, ALogP 3.23, HBA 6, HBD 3, PSA 110.43, QED 0.45
Compound (SMILES): CC(C)S(=O)(=O)Nc1cccc(-c2cc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)[nH]n2)c1
InChIKey: MJESZWYCAZTPRJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-tagged Aurora A expressed in Sf9 insect cells after 90 mins by Kinase-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 482.61, ALogP 3.23, HBA 6, HBD 3, PSA 110.43, QED 0.48
Compound (SMILES): CN1CCN(c2cccc(C(=O)Nc3cc(-c4cccc(NS(=O)(=O)c5ccccc5)c4)n[nH]3)c2)CC1
InChIKey: YEWDZQBQOJUCOS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-tagged Aurora A expressed in Sf9 insect cells after 90 mins by Kinase-Glo assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 516.63, ALogP 3.88, HBA 6, HBD 3, PSA 110.43, QED 0.34
Compound (SMILES): O=C(Nc1cc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)n[nH]1)c1cccc(N2CCOCC2)c1
InChIKey: GEYPTNPRIORDBI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-tagged Aurora A expressed in Sf9 insect cells after 90 mins by Kinase-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 503.58, ALogP 3.97, HBA 6, HBD 3, PSA 116.42, QED 0.35
Compound (SMILES): O=C(Nc1cc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)n[nH]1)c1ccc(N2CCOCC2)cc1
InChIKey: KLFGEFWUMJCZNH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-tagged Aurora A expressed in Sf9 insect cells after 90 mins by Kinase-Glo assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 503.58, ALogP 3.97, HBA 6, HBD 3, PSA 116.42, QED 0.35
Compound (SMILES): O=C(Nc1cc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)n[nH]1)c1ccc(OCCN2CCCC2)cc1
InChIKey: FQXJVZZKZWSHEQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-tagged Aurora A expressed in Sf9 insect cells after 90 mins by Kinase-Glo assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 531.64, ALogP 4.6, HBA 6, HBD 3, PSA 116.42, QED 0.28
Compound (SMILES): O=C(Nc1cc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)n[nH]1)c1ccc(OCCN2CCOCC2)cc1
InChIKey: SCXJWIMTVIDIFS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-tagged FLT3 expressing wild type kinase domain expressed in Sf9 insect cells after 4 hrs by Kinase-Glo assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 547.64, ALogP 3.84, HBA 7, HBD 3, PSA 125.65, QED 0.28
Compound (SMILES): O=C(Nc1cc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)n[nH]1)c1ccc(CN2CCOCC2)cc1
InChIKey: PTGDNBWLPMBSTB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-tagged Aurora A expressed in Sf9 insect cells after 90 mins by Kinase-Glo assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 517.61, ALogP 3.96, HBA 6, HBD 3, PSA 116.42, QED 0.33
Compound (SMILES): Cc1nc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)n[nH]2)cc(N2CCN(C)CC2)n1
InChIKey: QWLOMYFDXCOOFH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-tagged Aurora A expressed in Sf9 insect cells after 90 mins by Kinase-Glo assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 504.62, ALogP 3.47, HBA 8, HBD 3, PSA 119.14, QED 0.35
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1ccc(O)cc1)C2=O
InChIKey: MFVPNDADRDUDMC-NVNXTCNLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide substrate by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.27, ALogP 3.02, HBA 4, HBD 1, PSA 55.76, QED 0.85
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NS(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: XKXQWYYDHMYBIX-RKQHYHRCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1-mediated CO2 hydration activity after 15 mins
Measurement: Ki = 3714 nM (pChEMBL 5.429999828338623)
Descriptors: MW 426.4, ALogP -2.14, HBA 11, HBD 2, PSA 186.62, QED 0.33
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NS(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: XKXQWYYDHMYBIX-MBJXGIAVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2-mediated CO2 hydration activity after 15 mins
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 426.4, ALogP -2.14, HBA 11, HBD 2, PSA 186.62, QED 0.33
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NS(N)(=O)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: XKXQWYYDHMYBIX-PEBLQZBPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2-mediated CO2 hydration activity after 15 mins
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 426.4, ALogP -2.14, HBA 11, HBD 2, PSA 186.62, QED 0.33
Compound (SMILES): CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](NS(N)(=O)=O)O[C@H](C)[C@H]1OC(C)=O
InChIKey: JFIRXDUJACLDQX-FSVXGXJESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2-mediated CO2 hydration activity after 15 mins
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 368.36, ALogP -1.68, HBA 9, HBD 2, PSA 160.32, QED 0.43
Compound (SMILES): NS(=O)(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: PZKYCVXHAFETAH-VFUOTHLCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1-mediated CO2 hydration activity after 15 mins
Measurement: Ki = 75400 nM (pChEMBL 4.119999885559082)
Descriptors: MW 258.25, ALogP -4.42, HBA 7, HBD 6, PSA 162.34, QED 0.3
Compound (SMILES): NS(=O)(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: PZKYCVXHAFETAH-FPRJBGLDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1-mediated CO2 hydration activity after 15 mins
Measurement: Ki = 65800 nM (pChEMBL 4.179999828338623)
Descriptors: MW 258.25, ALogP -4.42, HBA 7, HBD 6, PSA 162.34, QED 0.3
Compound (SMILES): NS(=O)(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: PZKYCVXHAFETAH-RWOPYEJCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2-mediated CO2 hydration activity after 15 mins
Measurement: Ki = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 258.25, ALogP -4.42, HBA 7, HBD 6, PSA 162.34, QED 0.3
Compound (SMILES): C[C@H]1O[C@@H](NS(N)(=O)=O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: JRZLSPHVEFMWQW-RWOPYEJCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2-mediated CO2 hydration activity after 15 mins
Measurement: Ki = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 242.25, ALogP -3.39, HBA 6, HBD 5, PSA 142.11, QED 0.34
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NS(N)(=O)=O)C[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: QDXNZJRRIRRKCU-KKOKHZNYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2-mediated CO2 hydration activity after 15 mins
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 368.36, ALogP -1.68, HBA 9, HBD 2, PSA 160.32, QED 0.41
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NS(N)(=O)=O)C[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: QDXNZJRRIRRKCU-DDHJBXDOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1-mediated CO2 hydration activity after 15 mins
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 368.36, ALogP -1.68, HBA 9, HBD 2, PSA 160.32, QED 0.41
Compound (SMILES): Cc1cccc2scc(Cn3c(=O)n(CCC(=O)O)c4ccccc43)c12
InChIKey: XAIBYEBSDCVCAA-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human chymase after 1 hr by fluorometric assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 366.44, ALogP 3.85, HBA 5, HBD 1, PSA 64.23, QED 0.58
Compound (SMILES): O=C(O)CCn1c(=O)n(Cc2csc3ccccc23)c2ccccc21
InChIKey: YTPYKGNAYKDPHG-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G after 1 hr by fluorometric assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 352.42, ALogP 3.54, HBA 5, HBD 1, PSA 64.23, QED 0.6
Compound (SMILES): O=C(O)CCn1c(=O)n(Cc2nsc3ccccc23)c2ccccc21
InChIKey: UWTUPAGKZAKECK-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G after 1 hr by fluorometric assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 353.4, ALogP 2.94, HBA 6, HBD 1, PSA 77.12, QED 0.6
Compound (SMILES): Cn1cc(Cn2c(=O)n(CCC(=O)O)c3ccccc32)c2ccccc21
InChIKey: VDDMBFLPHXHTJH-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G after 1 hr by fluorometric assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 349.39, ALogP 2.82, HBA 5, HBD 1, PSA 69.16, QED 0.6
Compound (SMILES): O=C(O)CCn1c(=O)n(Cc2cccc3ccccc23)c2ccccc21
InChIKey: YVAUFFDNRVGJTL-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G after 1 hr by fluorometric assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 346.39, ALogP 3.48, HBA 4, HBD 1, PSA 64.23, QED 0.6
Compound (SMILES): Cc1cccc2c1c(Cn1c(=O)n(CCC(=O)O)c3ccccc31)cn2C
InChIKey: GWKLGCTZOZIBKD-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human chymase after 1 hr by fluorometric assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 363.42, ALogP 3.13, HBA 5, HBD 1, PSA 69.16, QED 0.59
Compound (SMILES): Cc1cccc2ncc(Cn3c(=O)n(CCC(=O)O)c4ccccc43)n12
InChIKey: HKSFJWVONYBSCN-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human chymase after 1 hr by fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.38, ALogP 2.28, HBA 6, HBD 1, PSA 81.53, QED 0.6
Compound (SMILES): Cc1cccn2ncc(Cn3c(=O)n(CCC(=O)O)c4ccccc43)c12
InChIKey: WIWJJHGROUUGDX-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human chymase after 1 hr by fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.38, ALogP 2.28, HBA 6, HBD 1, PSA 81.53, QED 0.6
Compound (SMILES): Cc1cccc2c(C#N)cc(Cn3c(=O)n(CCC(=O)O)c4ccccc43)n12
InChIKey: SCYHTEYQSXYNIX-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G after 1 hr by fluorometric assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 374.4, ALogP 2.76, HBA 6, HBD 1, PSA 92.43, QED 0.58
Compound (SMILES): Cc1cc(C)c2c(Cn3c(=O)n(CCC(=O)O)c4ccccc43)nsc2c1
InChIKey: PURFUAGIJITRCK-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human chymase after 1 hr by fluorometric assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 381.46, ALogP 3.55, HBA 6, HBD 1, PSA 77.12, QED 0.57
Compound (SMILES): Cn1ccc2cccc(Cn3c(=O)n(CCC(=O)O)c4ccccc43)c21
InChIKey: TZCAASKTWHNUDD-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G after 1 hr by fluorometric assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 349.39, ALogP 2.82, HBA 5, HBD 1, PSA 69.16, QED 0.6
Compound (SMILES): Cc1cc2cccc(Cn3c(=O)n(CCC(=O)O)c4ccccc43)c2n1C
InChIKey: ZSHFBKUFTINGGX-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G after 1 hr by fluorometric assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 363.42, ALogP 3.13, HBA 5, HBD 1, PSA 69.16, QED 0.59
Compound (SMILES): Cc1cn(C)c2c(Cn3c(=O)n(CCC(=O)O)c4ccccc43)cccc12
InChIKey: ZJLQFSBJVCYOKQ-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human chymase after 1 hr by fluorometric assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 363.42, ALogP 3.13, HBA 5, HBD 1, PSA 69.16, QED 0.59
Compound (SMILES): Cc1cn(C)c2cccc(Cn3c(=O)n(CCC(=O)O)c4ccccc43)c12
InChIKey: LQNSZXFCWJXNPL-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G after 1 hr by fluorometric assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 363.42, ALogP 3.13, HBA 5, HBD 1, PSA 69.16, QED 0.59
Compound (SMILES): OCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: STMNAVDUFWBPSB-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in human 293 cells assessed as inhibition of [14C]-methyl-alpha-D-glucopyranoside uptake after 1.5 hrs by scintillation counting in presence of 25 % human plasma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.88, ALogP 0.82, HBA 7, HBD 5, PSA 119.61, QED 0.45
Compound (SMILES): CC1(OCCOc2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)CC1
InChIKey: RSKISEGUPKNIQB-SJSRKZJXSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in human 293 cells assessed as inhibition of [14C]-methyl-alpha-D-glucopyranoside uptake after 1.5 hrs by scintillation counting in presence of 25 % human plasma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.97, ALogP 2.39, HBA 7, HBD 4, PSA 108.61, QED 0.41
Compound (SMILES): C#CCOCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: MSMWKUYWZFAMKM-SJSRKZJXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in african green monkey COS7 cells assessed as inhibition of [14C]-methyl-alpha-D-glucopyranoside uptake after 2 hrs by scintillation counting in presence of 25 % human plasma
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 462.93, ALogP 1.47, HBA 7, HBD 4, PSA 108.61, QED 0.33
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCC#CC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ZBTRKQLHARGRNC-RXFVIIJJSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in human 293 cells assessed as inhibition of [14C]-methyl-alpha-D-glucopyranoside uptake after 1.5 hrs by scintillation counting in presence of 25 % human plasma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.94, ALogP 2.24, HBA 6, HBD 4, PSA 99.38, QED 0.5
Compound (SMILES): O=C(O)COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: FEQTYBVUYXLBGL-RQXATKFSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in african green monkey COS7 cells assessed as inhibition of [14C]-methyl-alpha-D-glucopyranoside uptake after 2 hrs by scintillation counting in presence of 25 % human plasma
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 438.86, ALogP 0.91, HBA 7, HBD 5, PSA 136.68, QED 0.43
Compound (SMILES): C=Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: YMMIWXZJAOYEHL-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in african green monkey COS7 cells assessed as inhibition of [14C]-methyl-alpha-D-glucopyranoside uptake after 2 hrs by scintillation counting in presence of 25 % human plasma
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 390.86, ALogP 2.09, HBA 5, HBD 4, PSA 90.15, QED 0.63
Compound (SMILES): C#Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: ZMHWLQUXQJLKPI-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in african green monkey COS7 cells assessed as inhibition of [14C]-methyl-alpha-D-glucopyranoside uptake after 2 hrs by scintillation counting in presence of 25 % human plasma
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 388.85, ALogP 1.43, HBA 5, HBD 4, PSA 90.15, QED 0.59
Compound (SMILES): N#Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: KABXMYCTMVQIJC-OBKDMQGPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in human 293 cells assessed as inhibition of [14C]-methyl-alpha-D-glucopyranoside uptake after 1.5 hrs by scintillation counting in presence of 25 % human plasma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.84, ALogP 1.32, HBA 6, HBD 4, PSA 113.94, QED 0.63
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(C4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HHNPONZVJDCJLM-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in african green monkey COS7 cells assessed as inhibition of [14C]-methyl-alpha-D-glucopyranoside uptake after 2 hrs by scintillation counting in presence of 25 % human plasma
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 404.89, ALogP 2.32, HBA 5, HBD 4, PSA 90.15, QED 0.61
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(C4(O)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: AVABJDISDUSUOZ-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in african green monkey COS7 cells assessed as inhibition of [14C]-methyl-alpha-D-glucopyranoside uptake after 2 hrs by scintillation counting in presence of 25 % human plasma
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 420.89, ALogP 1.43, HBA 6, HBD 5, PSA 110.38, QED 0.5
Compound (SMILES): COc1ccc(/C=C2\CCCc3c2nc(N)nc3-c2ccc(OC)c(OC)c2)cc1OC
InChIKey: XYUPKKVDRGQCBC-FOWTUZBSSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR (unknown origin)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 433.51, ALogP 4.64, HBA 7, HBD 1, PSA 88.72, QED 0.61
Compound (SMILES): COc1cc(/C=C2\CCCc3c2nc(N)nc3-c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIKey: TXVZGCKVTAGEJJ-MHWRWJLKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR (unknown origin)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 493.56, ALogP 4.65, HBA 9, HBD 1, PSA 107.18, QED 0.48
Compound (SMILES): Cc1c(C)n(C)c2c(Cn3c(=O)n(CCC(=O)O)c4ccccc43)cccc12
InChIKey: BPDSRNQUOWYMRI-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G after 1 hr by fluorometric assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 377.44, ALogP 3.43, HBA 5, HBD 1, PSA 69.16, QED 0.58
Compound (SMILES): Cc1cc(Cn2c(=O)n(CCC(=O)O)c3ccccc32)c2c(c1)c(C)c(C)n2C
InChIKey: ILQOUSOBJCSXMV-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human chymase after 1 hr by fluorometric assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 391.47, ALogP 3.74, HBA 5, HBD 1, PSA 69.16, QED 0.56
Compound (SMILES): COc1cc(Cn2c(=O)n(CCC(=O)O)c3ccccc32)c2c(c1)c(C)c(C)n2C
InChIKey: AVHYDKUKVRQUSH-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G after 1 hr by fluorometric assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 407.47, ALogP 3.44, HBA 6, HBD 1, PSA 78.39, QED 0.53
Compound (SMILES): Cc1c(C)n(C)c2c(Cn3c(=O)n(CCC(=O)O)c4ccccc43)cc(Cl)cc12
InChIKey: CUTXBCGRPNWRNY-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human chymase after 1 hr by fluorometric assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 411.89, ALogP 4.09, HBA 5, HBD 1, PSA 69.16, QED 0.54
Compound (SMILES): Cc1c(C)n(C)c2c(Cn3c(=O)n(CCC(=O)O)c4ccccc43)c(Cl)ccc12
InChIKey: UJHRTHARCWKXDA-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human chymase after 1 hr by fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.89, ALogP 4.09, HBA 5, HBD 1, PSA 69.16, QED 0.54
Compound (SMILES): Cc1cccc2scc(Cn3c(SCCCC(=O)O)nc4ccccc43)c12
InChIKey: YSOMBHFITHOMPW-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using bis(succinoyl-L-alanyl-L-prolyl-L-phenylalanylamide) as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 396.54, ALogP 5.56, HBA 5, HBD 1, PSA 55.12, QED 0.33
Compound (SMILES): Cc1cccc2scc(Cn3c(=O)n(CCCC(=O)O)c4ccccc43)c12
InChIKey: WYBNXPWKJQJMLG-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using bis(succinoyl-L-alanyl-L-prolyl-L-phenylalanylamide) as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 380.47, ALogP 4.24, HBA 5, HBD 1, PSA 64.23, QED 0.54
Compound (SMILES): COC1=C(C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4[C@H](C)[C@@H](O)[C@H](O)C(=O)[C@]4(C)[C@@H](C1=O)[C@@]32C
InChIKey: CWVPFDLFQUVWQC-ZUEPXWORSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of TPA-induced AP-1 activity expressed in human HEK293T cells treated 1 hr before TPA challenge measured after 18 hrs by FRET based beta-lactamase reporter assay
Measurement: EC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 392.45, ALogP 1.01, HBA 7, HBD 2, PSA 110.13, QED 0.64
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@H](CC2=CCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIKey: VJBNYTFCTIYDMG-HOJAQTOUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using z-LR-AFC as substrate by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 514.6, ALogP 2.2, HBA 7, HBD 2, PSA 138.68, QED 0.52
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIKey: WGVGLTXVMMTGKM-HOJAQTOUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using z-LR-AFC as substrate by fluorescence assay
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 516.62, ALogP 2.28, HBA 7, HBD 2, PSA 138.68, QED 0.55
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIKey: KZCODYXMOKIMLT-GIVPXCGWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using z-LR-AFC as substrate by fluorescence assay
Measurement: IC50 = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 530.65, ALogP 2.67, HBA 7, HBD 2, PSA 138.68, QED 0.53
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCCCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIKey: ZXZJJTNSWFRIRU-HJNYFJLDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using z-LR-AFC as substrate by fluorescence assay
Measurement: IC50 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 544.67, ALogP 3.06, HBA 7, HBD 2, PSA 138.68, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccco1)C(=O)N[C@H]1CC[C@@H](C)N(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: JOBQWEVUTRQKOK-SQNIBIBYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using z-LR-AFC as substrate by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 490.58, ALogP 1.75, HBA 7, HBD 2, PSA 138.68, QED 0.57
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@H](CC(C)(C)C)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIKey: LBCGIKORTZAZTM-SQNIBIBYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using z-LR-AFC as substrate by fluorescence assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 504.61, ALogP 2.14, HBA 7, HBD 2, PSA 138.68, QED 0.59
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@H](CC2(C)CCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIKey: GIQMZBQRQSROHM-AABGKKOBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using z-LR-AFC as substrate by fluorescence assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 530.65, ALogP 2.67, HBA 7, HBD 2, PSA 138.68, QED 0.53
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@H](CC2(C)CCCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIKey: XRICMNUNFOJQLQ-HKBOAZHASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using z-LR-AFC as substrate by fluorescence assay
Measurement: IC50 = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 544.67, ALogP 3.06, HBA 7, HBD 2, PSA 138.68, QED 0.52
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@@H](CC2(C)CCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIKey: GIQMZBQRQSROHM-HSALFYBXSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using z-LR-AFC as substrate by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 530.65, ALogP 2.67, HBA 7, HBD 2, PSA 138.68, QED 0.53
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@@H](CC2(C)CCCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIKey: XRICMNUNFOJQLQ-QHAWAJNXSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using z-LR-AFC as substrate by fluorescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 544.67, ALogP 3.06, HBA 7, HBD 2, PSA 138.68, QED 0.52
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@H](CCC2CCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIKey: ROFMAUJRSYVSKK-GIVPXCGWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using z-LR-AFC as substrate by fluorescence assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 530.65, ALogP 2.67, HBA 7, HBD 2, PSA 138.68, QED 0.51
Compound (SMILES): CC1CCC(C[C@H](NC(=O)c2ccco2)C(=O)N[C@H]2CC[C@@H](C)N(S(=O)(=O)c3ccccn3)CC2=O)CC1
InChIKey: UWIUSTCLSVVZSO-WHVLVZFFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using z-LR-AFC as substrate by fluorescence assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 544.67, ALogP 2.92, HBA 7, HBD 2, PSA 138.68, QED 0.52
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCC(C)(C)CC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIKey: BVIAUHFJTQDKSF-HJNYFJLDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using z-LR-AFC as substrate by fluorescence assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 558.7, ALogP 3.31, HBA 7, HBD 2, PSA 138.68, QED 0.51
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@H](CCC2CCCC2)NC(=O)N2CCOCC2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIKey: BFGMUSWYFUOFKU-HJNYFJLDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using z-LR-AFC as substrate by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 549.69, ALogP 1.69, HBA 7, HBD 2, PSA 138.01, QED 0.5
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@H](CC2(C)CCCCC2)NC(=O)N2CCOCC2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIKey: WYBFWCUCYMPPNV-FSSWDIPSSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using z-LR-AFC as substrate by fluorescence assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 563.72, ALogP 2.08, HBA 7, HBD 2, PSA 138.01, QED 0.52
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@H](CC23CCC(CC2)C3(C)C)NC(=O)N2CCOCC2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIKey: WTCANZGRFGLWSN-LUYDZRCASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using z-LR-AFC as substrate by fluorescence assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 589.76, ALogP 2.33, HBA 7, HBD 2, PSA 138.01, QED 0.5
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@H](CC2(C)CCCCC2)NC(=O)c2ccco2)C(=O)CN1C(=O)c1ccccn1
InChIKey: POPLFVJHDAWIDM-URVUXULASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using z-LR-AFC as substrate by fluorescence assay
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 508.62, ALogP 3.51, HBA 6, HBD 2, PSA 121.61, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccco1)C(=O)N[C@H]1CC[C@@H](C)N(C(=O)c2ccccn2)CC1=O
InChIKey: ZLPJZJIBBLLPIY-AOIWGVFYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using z-LR-AFC as substrate by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 454.53, ALogP 2.2, HBA 6, HBD 2, PSA 121.61, QED 0.66
Compound (SMILES): CN1CCc2ccc(Nc3nccc(-c4c(-c5cccc(C(=O)Nc6c(F)cccc6F)c5)nc5ccccn45)n3)cc2C1.Cl
InChIKey: YKLAEILKLZLJBE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 587.63, ALogP 6.72, HBA 7, HBD 2, PSA 87.45, QED 0.23
Compound (SMILES): CN1CCc2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Nc6c(F)cccc6F)c5)nc5ccccn45)n3)cc2C1
InChIKey: FAARBONZNUWMQE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 602.65, ALogP 7.11, HBA 7, HBD 3, PSA 99.48, QED 0.19
Compound (SMILES): CN1CCc2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6c(F)cccc6F)c5)nc5ccccn45)n3)cc2C1.Cl
InChIKey: KYPPUOHHIJPYMG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 587.63, ALogP 6.72, HBA 7, HBD 2, PSA 87.45, QED 0.23