lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)CN(Cc1c[nH]cn1)C[C@H](Cc1ccccc1)NC(=O)OCc1nccs1)OCc1cncs1
InChIKey: GSCQTFZOCSWXSI-SVBPBHIXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 645.81, ALogP 5.2, HBA 10, HBD 3, PSA 134.36, QED 0.13
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)CN(Cc1cnc2ccccc2c1)C[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)OCc1nccs1
InChIKey: FNQUUONWSOHCPS-JHOUSYSJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 706.89, ALogP 7.03, HBA 10, HBD 2, PSA 118.57, QED 0.11
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)O[C@@H](C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: KPKHMGUZUPELJC-ZPOOTWMUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33436
Assay: Inhibition of gelatinolytic activity of MMP2 in rat lung homogenate after 40 mins by SDS-PAGE preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 538.46, ALogP 2.73, HBA 10, HBD 6, PSA 200.28, QED 0.14
Compound (SMILES): COc1cc(C[C@@H](OC(=O)/C=C/c2ccc3c(c2)O[C@@H](C(=O)O)[C@@H](c2ccc(O)c(O)c2)O3)C(=O)O)ccc1O
InChIKey: WBCYJTQLKQPOTQ-AWDBIOSRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33436
Assay: Inhibition of gelatinolytic activity of MMP2 in rat lung homogenate after 40 mins by SDS-PAGE preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.49, ALogP 3.03, HBA 10, HBD 5, PSA 189.28, QED 0.15
Compound (SMILES): COc1cc(C[C@@H](OC(=O)/C=C/c2ccc(O)c3c2[C@H](C(=O)O)[C@@H](c2ccc(O)c(OC)c2)O3)C(=O)O)ccc1O
InChIKey: QQPFHBFQFCFWRM-ZBBBDWFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33436
Assay: Inhibition of gelatinolytic activity of MMP2 in rat lung homogenate after 40 mins by SDS-PAGE preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 566.52, ALogP 3.37, HBA 10, HBD 5, PSA 189.28, QED 0.18
Compound (SMILES): CNc1cc2nc(NCc3cccnc3)nc(C(=O)c3cccs3)c2s1
InChIKey: RMJSDWIAVCAAMH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 381.49, ALogP 4.03, HBA 8, HBD 2, PSA 79.8, QED 0.49
Compound (SMILES): CCNc1cc2nc(NCc3cccnc3)nc(C(=O)c3cccs3)c2s1
InChIKey: GQSJGNQPKLGYJZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 395.51, ALogP 4.42, HBA 8, HBD 2, PSA 79.8, QED 0.45
Compound (SMILES): CN(C)c1cc2nc(NCc3cccnc3)nc(C(=O)c3cccs3)c2s1
InChIKey: VGLSCMPCDPYQTM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 395.51, ALogP 4.06, HBA 8, HBD 1, PSA 71.01, QED 0.5
Compound (SMILES): CNC(=O)c1nc(NCc2cccnc2)nc2ccsc12
InChIKey: QBVQGHRDPUQNOB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 299.36, ALogP 2.06, HBA 6, HBD 2, PSA 79.8, QED 0.77
Compound (SMILES): CCNC(=O)c1nc(NCc2cccnc2)nc2ccsc12
InChIKey: WSHPWYGGKQYRRF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 313.39, ALogP 2.45, HBA 6, HBD 2, PSA 79.8, QED 0.76
Compound (SMILES): CC(C)OCCCNC(=O)CN1CCC(N(N)CC(=O)N2CSC[C@H]2C#N)CC1.O=C(O)C(F)(F)F
InChIKey: SRBYCZFMUOLZNN-UNTBIKODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 426.59, ALogP -0.02, HBA 8, HBD 2, PSA 114.93, QED 0.28
Compound (SMILES): N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)NC23CC4CC(CC(C4)C2)C3)CC1.O=C(O)C(F)(F)F
InChIKey: DBOCZVNHXLXBCC-GYCNJHKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 460.65, ALogP 1.14, HBA 7, HBD 2, PSA 105.7, QED 0.45
Compound (SMILES): N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)NC2CCCCC2)CC1.O=C(O)C(F)(F)F
InChIKey: JMUKRJOFTWEJFV-UNTBIKODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 408.57, ALogP 0.5, HBA 7, HBD 2, PSA 105.7, QED 0.49
Compound (SMILES): N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)NC2CC2)CC1.O=C(O)C(F)(F)F
InChIKey: CWBFABIZUJVKIK-PFEQFJNWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 366.49, ALogP -0.67, HBA 7, HBD 2, PSA 105.7, QED 0.47
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)no1
InChIKey: ROTBQIKMDLCWME-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3
Measurement: Kd = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 378.43, ALogP 4.87, HBA 4, HBD 3, PSA 96.26, QED 0.6
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)no1
InChIKey: DXYXGWPMYTZPKE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3
Measurement: Kd = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 428.49, ALogP 6.02, HBA 4, HBD 3, PSA 96.26, QED 0.37
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)no1
InChIKey: LXLJRIIQMFELSC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3
Measurement: Kd = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 379.42, ALogP 4.26, HBA 5, HBD 3, PSA 109.15, QED 0.63
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3cccnc3)cc2)no1
InChIKey: NBTTVMZXQVDWQE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 379.42, ALogP 4.26, HBA 5, HBD 3, PSA 109.15, QED 0.63
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3ccncc3)cc2)no1
InChIKey: YJKUGONIJWVAHM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3
Measurement: Kd = 10.1 nM (pChEMBL 8)
Descriptors: MW 379.42, ALogP 4.26, HBA 5, HBD 3, PSA 109.15, QED 0.63
Compound (SMILES): N#CC1(NC(=O)[C@@H](N)Cc2cccs2)CC1c1ccccc1
InChIKey: FUYOZZGSCQXNCB-CKDBGZEDSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 311.41, ALogP 2.18, HBA 4, HBD 2, PSA 78.91, QED 0.89
Compound (SMILES): CS[C@@H]1CN[C@H](C(=O)N[C@H](C#N)Cc2ccccc2)C1
InChIKey: INHIPGIGWGRJGP-IHRRRGAJSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 289.4, ALogP 1.33, HBA 4, HBD 2, PSA 64.92, QED 0.86
Compound (SMILES): N#C[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cccs1
InChIKey: UAAFPZGRKJCEOD-BBRMVZONSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 338.44, ALogP 2.35, HBA 4, HBD 3, PSA 94.7, QED 0.64
Compound (SMILES): C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: FKUBIEWSGBVADJ-VZBPFLCRSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CES2A1 in human liver microsomes using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 456.67, ALogP 5.74, HBA 3, HBD 3, PSA 77.76, QED 0.46
Compound (SMILES): CCN(CCNC(=O)OCc1cncs1)CCNC(=O)OCc1nccs1
InChIKey: KGOQVALOLTXUEC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 413.53, ALogP 2.07, HBA 9, HBD 2, PSA 105.68, QED 0.58
Compound (SMILES): CCN(C[C@H](C)NC(=O)OCc1cncs1)C[C@H](C)NC(=O)OCc1nccs1
InChIKey: QURAXYQDHTYNMN-KBPBESRZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 441.58, ALogP 2.85, HBA 9, HBD 2, PSA 105.68, QED 0.55
Compound (SMILES): CCN(C[C@@H](C)NC(=O)OCc1nccs1)C[C@H](C)NC(=O)OCc1cncs1
InChIKey: QURAXYQDHTYNMN-UONOGXRCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 441.58, ALogP 2.85, HBA 9, HBD 2, PSA 105.68, QED 0.55
Compound (SMILES): CCN(C[C@@H](C)NC(=O)OCc1cncs1)C[C@@H](C)NC(=O)OCc1nccs1
InChIKey: QURAXYQDHTYNMN-ZIAGYGMSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 441.58, ALogP 2.85, HBA 9, HBD 2, PSA 105.68, QED 0.55
Compound (SMILES): CCN(C[C@H](CC(C)C)NC(=O)OCc1cncs1)C[C@H](CC(C)C)NC(=O)OCc1nccs1
InChIKey: LNFPYTXWNUBAEF-PMACEKPBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 525.74, ALogP 4.9, HBA 9, HBD 2, PSA 105.68, QED 0.34
Compound (SMILES): CC(C)NC(=O)c1nc(NCc2cccnc2)nc2ccsc12
InChIKey: CDUCLUZYLNLKKW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 327.41, ALogP 2.84, HBA 6, HBD 2, PSA 79.8, QED 0.75
Compound (SMILES): O=C(NC1CC1)c1nc(NCc2cccnc2)nc2ccsc12
InChIKey: DJXXCPVDTMEZQZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 325.4, ALogP 2.59, HBA 6, HBD 2, PSA 79.8, QED 0.75
Compound (SMILES): O=C(NC1CCCCC1)c1nc(NCc2cccnc2)nc2ccsc12
InChIKey: JTMNJBCPWGVLEV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 367.48, ALogP 3.76, HBA 6, HBD 2, PSA 79.8, QED 0.72
Compound (SMILES): O=C(c1nc(NCc2cccnc2)nc2ccsc12)N1CCCC1
InChIKey: FSGMCDGLBHIDGU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 339.42, ALogP 2.93, HBA 6, HBD 1, PSA 71.01, QED 0.79
Compound (SMILES): CC(Nc1nc(C(=O)N2CCCC2)c2sccc2n1)c1cccnc1
InChIKey: YSTPWPWIXDYZLT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 353.45, ALogP 3.5, HBA 6, HBD 1, PSA 71.01, QED 0.78
Compound (SMILES): N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)NCCc2cccs2)CC1.O=C(O)C(F)(F)F
InChIKey: QWNDDLZMWUPNJW-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 436.61, ALogP 0.47, HBA 8, HBD 2, PSA 105.7, QED 0.45
Compound (SMILES): N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)NCc2ccccc2F)CC1.O=C(O)C(F)(F)F
InChIKey: IGMZEWBXDWJPIB-UNTBIKODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 434.54, ALogP 0.51, HBA 7, HBD 2, PSA 105.7, QED 0.48
Compound (SMILES): N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)Nc2ccc(Cl)cc2)CC1.O=C(O)C(F)(F)F
InChIKey: LQIPJRICKXFKRN-UNTBIKODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 436.97, ALogP 1.34, HBA 7, HBD 2, PSA 105.7, QED 0.51
Compound (SMILES): N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)Nc2ccc(F)c(Cl)c2)CC1.O=C(O)C(F)(F)F
InChIKey: QYHUOXSRQPWJAH-XFULWGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 454.96, ALogP 1.48, HBA 7, HBD 2, PSA 105.7, QED 0.5
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3cccc(O)n3)cc2)no1
InChIKey: PKGGIVMAKWKCSS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3
Measurement: Kd = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 395.42, ALogP 3.97, HBA 6, HBD 4, PSA 129.38, QED 0.53
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3ncccc3O)cc2)no1
InChIKey: BGVQPQHIUOTLBT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3
Measurement: Kd = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 395.42, ALogP 3.97, HBA 6, HBD 4, PSA 129.38, QED 0.53
Compound (SMILES): Cc1ccc2sc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)cc2c1
InChIKey: ROCCXTVQIHMEEO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3
Measurement: Kd = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 448.55, ALogP 6.39, HBA 5, HBD 3, PSA 96.26, QED 0.34
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3nccc4ccccc34)cc2)no1
InChIKey: YXVUAHGIBRKAGD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3
Measurement: Kd = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 429.48, ALogP 5.42, HBA 5, HBD 3, PSA 109.15, QED 0.4
Compound (SMILES): CSCC[C@H](N)C(=O)N[C@H](C#N)Cc1c[nH]c2ccccc12
InChIKey: MIWBLRIWDZAQDT-JSGCOSHPSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 316.43, ALogP 1.8, HBA 4, HBD 3, PSA 94.7, QED 0.73
Compound (SMILES): CCSC[C@H](N)C(=O)N[C@H](C#N)Cc1c[nH]c2ccccc12
InChIKey: DULUBSMWYBEFLC-JSGCOSHPSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 316.43, ALogP 1.8, HBA 4, HBD 3, PSA 94.7, QED 0.73
Compound (SMILES): CCSCC[C@H](N)C(=O)N[C@H](C#N)Cc1c[nH]c2ccccc12
InChIKey: IGUDMUOUKIZCPL-ZFWWWQNUSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 330.46, ALogP 2.19, HBA 4, HBD 3, PSA 94.7, QED 0.65
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@H](C#N)Cc1c[nH]c2ccccc12
InChIKey: YBEJKUIYNZOLLK-WFASDCNBSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 284.36, ALogP 1.7, HBA 3, HBD 3, PSA 94.7, QED 0.78
Compound (SMILES): N#CCNC(=O)[C@@H](N)Cc1cccs1
InChIKey: GAMDWPRVRQGRBM-QMMMGPOBSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 209.27, ALogP 0.26, HBA 4, HBD 2, PSA 78.91, QED 0.7
Compound (SMILES): CC(C)[C@@H](C#N)NC(=O)[C@@H](N)Cc1cccs1
InChIKey: CCYQBXNKMZQPGV-WDEREUQCSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 251.35, ALogP 1.28, HBA 4, HBD 2, PSA 78.91, QED 0.83
Compound (SMILES): CCN(CC(CC(=O)OC)NC(=O)OCc1cncs1)CC(CC(=O)OC)NC(=O)OCc1nccs1
InChIKey: UKPPSZQPJMMBGE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 557.65, ALogP 1.94, HBA 13, HBD 2, PSA 158.28, QED 0.24
Compound (SMILES): CCN(CC(CC1CCCCC1)NC(=O)OCc1cncs1)CC(CC1CCCCC1)NC(=O)OCc1nccs1
InChIKey: LIXMKOKUEJGOKF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 605.87, ALogP 6.75, HBA 9, HBD 2, PSA 105.68, QED 0.23
Compound (SMILES): CCN(CC(COCc1ccccc1)NC(=O)OCc1cncs1)CC(COCc1ccccc1)NC(=O)OCc1nccs1
InChIKey: CZQXPDBVKLWLQZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 653.83, ALogP 5.24, HBA 11, HBD 2, PSA 124.14, QED 0.14
Compound (SMILES): CCN(CC(Cc1ccc(O)cc1)NC(=O)OCc1cncs1)CC(Cc1ccc(O)cc1)NC(=O)OCc1nccs1
InChIKey: HMEXQGCRIYZAFX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 625.77, ALogP 4.71, HBA 11, HBD 4, PSA 146.14, QED 0.15
Compound (SMILES): CCN(CC(Cc1ccc(OCc2ccccc2)cc1)NC(=O)OCc1cncs1)CC(Cc1ccc(OCc2ccccc2)cc1)NC(=O)OCc1nccs1
InChIKey: CSWTXNVAULACPE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 806.02, ALogP 8.45, HBA 11, HBD 2, PSA 124.14, QED 0.07
Compound (SMILES): CCN(C[C@H](Cc1ccccc1)NC(=O)OCc1cnco1)C[C@H](Cc1ccccc1)NC(=O)OCc1ncco1
InChIKey: ACZVADNXZFAFAJ-UIOOFZCWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 561.64, ALogP 4.36, HBA 9, HBD 2, PSA 131.96, QED 0.22
Compound (SMILES): CC1(C)CC2CN(CCC(=O)Nc3ccc4cc5ccc(NC(=O)CCN6CC7CC(C)(C)CC(C)(C7)C6)cc5nc4c3)CC(C)(C2)C1
InChIKey: SCWNDIPKIKGPJD-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 651.94, ALogP 8.34, HBA 5, HBD 2, PSA 77.57, QED 0.24
Compound (SMILES): C[C@@H](Nc1nc(C(=O)N2CCCC2)c2sccc2n1)c1cccnc1
InChIKey: YSTPWPWIXDYZLT-GFCCVEGCSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 3073 nM (pChEMBL 5.510000228881836)
Descriptors: MW 353.45, ALogP 3.5, HBA 6, HBD 1, PSA 71.01, QED 0.78
Compound (SMILES): C[C@H](Nc1nc(C(=O)N2CCCC2)c2sccc2n1)c1cccnc1
InChIKey: YSTPWPWIXDYZLT-LBPRGKRZSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 353.45, ALogP 3.5, HBA 6, HBD 1, PSA 71.01, QED 0.78
Compound (SMILES): N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)Nc2ccc(C(F)(F)F)cc2)CC1.O=C(O)C(F)(F)F
InChIKey: RRPXTHNJOFHGKD-UNTBIKODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 470.52, ALogP 1.71, HBA 7, HBD 2, PSA 105.7, QED 0.48
Compound (SMILES): N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)Nc2ccc3c(c2)OCO3)CC1.O=C(O)C(F)(F)F
InChIKey: RLEALQATMIPHPJ-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 446.53, ALogP 0.42, HBA 9, HBD 2, PSA 124.16, QED 0.47
Compound (SMILES): N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)Nc2ccc3c(c2)OCCO3)CC1.O=C(O)C(F)(F)F
InChIKey: ZPGUXPWKXKAQMF-UNTBIKODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 460.56, ALogP 0.46, HBA 9, HBD 2, PSA 124.16, QED 0.46
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3cc4ccccc4cn3)cc2)no1
InChIKey: YRUDYNCGPZHXRB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 429.48, ALogP 5.42, HBA 5, HBD 3, PSA 109.15, QED 0.4
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(C(=O)Nc3ccccc3)cc2)no1
InChIKey: KXJGDQGCCWDCED-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3
Measurement: Kd = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 378.43, ALogP 4.87, HBA 4, HBD 3, PSA 96.26, QED 0.6
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(C(=O)Nc3ccccn3)cc2)no1
InChIKey: PFDQUEBOFMXKRP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3
Measurement: Kd = 8.15 nM (pChEMBL 8.09000015258789)
Descriptors: MW 379.42, ALogP 4.26, HBA 5, HBD 3, PSA 109.15, QED 0.63
Compound (SMILES): N#C[C@@H](NC(=O)[C@@H](N)Cc1cccs1)C(c1ccccc1)c1ccccc1
InChIKey: YQHOGHSPZHZAFC-VQTJNVASSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 375.5, ALogP 3.46, HBA 4, HBD 2, PSA 78.91, QED 0.66
Compound (SMILES): N#C[C@H](CC1CCCCC1)NC(=O)[C@@H](N)Cc1cccs1
InChIKey: YQQUNPLAHHFHOF-ZFWWWQNUSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 305.45, ALogP 2.6, HBA 4, HBD 2, PSA 78.91, QED 0.85
Compound (SMILES): N#C[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1cccs1
InChIKey: RIPMAEFOLLJUOL-ZFWWWQNUSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 299.4, ALogP 1.87, HBA 4, HBD 2, PSA 78.91, QED 0.85
Compound (SMILES): N#C[C@H](CCc1ccccc1)NC(=O)[C@@H](N)Cc1cccs1
InChIKey: BRVDRPWFUGZVRQ-HOCLYGCPSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 313.43, ALogP 2.26, HBA 4, HBD 2, PSA 78.91, QED 0.82
Compound (SMILES): N#C[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](N)Cc1cccs1
InChIKey: FFAORJHWGHHDFM-HKUYNNGSSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 349.46, ALogP 3.02, HBA 4, HBD 2, PSA 78.91, QED 0.72
Compound (SMILES): N#C[C@H](Cc1nc2ccccc2s1)NC(=O)[C@@H](N)Cc1cccs1
InChIKey: VUPQZRKARVGQAL-AAEUAGOBSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 356.48, ALogP 2.48, HBA 6, HBD 2, PSA 91.8, QED 0.71
Compound (SMILES): CCN(C[C@H](Cc1ccccc1)NC(=O)OCc1cnc[nH]1)C[C@H](Cc1ccccc1)NC(=O)OCc1ncc[nH]1
InChIKey: LJXHKSLKMJASBE-UIOOFZCWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 559.67, ALogP 3.83, HBA 7, HBD 4, PSA 137.26, QED 0.17
Compound (SMILES): CCN(C[C@H](Cc1ccccc1)NC(=O)OCc1cccs1)C[C@H](Cc1ccccc1)NC(=O)OCc1cccs1
InChIKey: UTFRBPAGKUDDNY-NSOVKSMOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline
Measurement: IC50 = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 591.8, ALogP 6.51, HBA 7, HBD 2, PSA 79.9, QED 0.16
Compound (SMILES): CCN(C[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1)C[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1
InChIKey: WIPOZGZUHPTZTR-ACHIHNKUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 581.72, ALogP 5.17, HBA 7, HBD 2, PSA 105.68, QED 0.2
Compound (SMILES): CCN(C[C@H](Cc1ccccc1)NC(=O)OCc1cn[nH]c1)C[C@H](Cc1ccccc1)NC(=O)OCc1cn[nH]c1
InChIKey: VGWCZAIIXZBYSZ-NSOVKSMOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 559.67, ALogP 3.83, HBA 7, HBD 4, PSA 137.26, QED 0.17
Compound (SMILES): CC(C)=CCC/C(C)=C/C[C@]12C[C@@H](CC=C(C)C)C(C)(C)[C@](C/C=C(\C)CCC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O
InChIKey: WREZSWUOQLQNBT-CIOIVYTLSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of GST-tagged MAPKAPK2 assessed as [33P] incorporation after 40 mins by scintillation proximity assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 670.93, ALogP 10.79, HBA 6, HBD 3, PSA 111.9, QED 0.06
Compound (SMILES): CC(C)=CCC/C(C)=C/C[C@]12C[C@@H](CC=C(C)C)[C@](C)(CCC=C(C)C)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O
InChIKey: OSSJVFXAWCBSKC-FALAYOTDSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of GST-tagged MAPKAPK2 assessed as [33P] incorporation after 40 mins by scintillation proximity assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 670.93, ALogP 10.79, HBA 6, HBD 3, PSA 111.9, QED 0.06
Compound (SMILES): O=C(CCCCC(=O)[N+]1([O-])CCCCC1)Nc1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)cc1
InChIKey: DNLSELMHAILQJI-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 776.98, ALogP 7.5, HBA 9, HBD 4, PSA 158.83, QED 0.04
Compound (SMILES): N#Cc1ccc(NC(=O)CN2CCC(N(N)CC(=O)N3CSC[C@H]3C#N)CC2)cc1.O=C(O)C(F)(F)F
InChIKey: CDGKWXVNMGFACI-GMUIIQOCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 427.53, ALogP 0.56, HBA 8, HBD 2, PSA 129.49, QED 0.5
Compound (SMILES): N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1.O=C(O)C(F)(F)F
InChIKey: PUNZXNHDROMFAF-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 481.6, ALogP -0.66, HBA 9, HBD 3, PSA 165.86, QED 0.34
Compound (SMILES): N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)Nc2ncc(Br)s2)CC1.O=C(O)C(F)(F)F
InChIKey: VDJKSYMUZHGMSJ-UTONKHPSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 488.44, ALogP 0.91, HBA 9, HBD 2, PSA 118.59, QED 0.45
Compound (SMILES): Cc1nc(NC(=O)CN2CCC(N(N)CC(=O)N3CSC[C@H]3C#N)CC2)sc1C.O=C(O)C(F)(F)F
InChIKey: XSYXBMANQFDNPP-XFULWGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 437.6, ALogP 0.76, HBA 9, HBD 2, PSA 118.59, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(C(=O)Nc3cccnc3)cc2)no1
InChIKey: OOFUZZCWBWCQCK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 379.42, ALogP 4.26, HBA 5, HBD 3, PSA 109.15, QED 0.63
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(C(=O)Nc3ccncc3)cc2)no1
InChIKey: RXQKYRGFBQTLGW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3
Measurement: Kd = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 379.42, ALogP 4.26, HBA 5, HBD 3, PSA 109.15, QED 0.63
Compound (SMILES): CCN(C(=O)c1cccc(Cl)c1Cl)[C@H]1CCNC1
InChIKey: JSYQQBKBYKJHAO-VIFPVBQESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]5HT from human 5HT transporter expressed in HEK293 cells by scintillation counting
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 287.19, ALogP 2.82, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): N#C[C@H](Cc1ccc(-c2ccccc2)s1)NC(=O)[C@@H](N)Cc1cccs1
InChIKey: BGLNHGYQNVKDBL-YJBOKZPZSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 381.53, ALogP 3.6, HBA 5, HBD 2, PSA 78.91, QED 0.66
Compound (SMILES): CC(C)(C)[C@@H](C#N)NC(=O)[C@@H](N)Cc1cccs1
InChIKey: WLHICHWYBVIUAS-WDEREUQCSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 265.38, ALogP 1.67, HBA 4, HBD 2, PSA 78.91, QED 0.87
Compound (SMILES): N#CC1(NC(=O)[C@@H](N)Cc2cccs2)CC1
InChIKey: INBFODNGCPGUNU-VIFPVBQESA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 235.31, ALogP 0.79, HBA 4, HBD 2, PSA 78.91, QED 0.81
Compound (SMILES): CC(C)(C#N)NC(=O)[C@@H](N)Cc1cccs1
InChIKey: JHYOWNGKJGOKAX-VIFPVBQESA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 1419 nM (pChEMBL 5.849999904632568)
Descriptors: MW 237.33, ALogP 1.04, HBA 4, HBD 2, PSA 78.91, QED 0.82
Compound (SMILES): N#CC1(NC(=O)[C@@H](N)Cc2cccs2)CCC1
InChIKey: FBEOUNUQLZYLAX-JTQLQIEISA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 1832 nM (pChEMBL 5.739999771118164)
Descriptors: MW 249.34, ALogP 1.18, HBA 4, HBD 2, PSA 78.91, QED 0.84
Compound (SMILES): CC1(C)CC1(C#N)NC(=O)[C@@H](N)Cc1cccs1
InChIKey: STGNLSGQGNWRDX-NKUHCKNESA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 263.37, ALogP 1.43, HBA 4, HBD 2, PSA 78.91, QED 0.86
Compound (SMILES): N#C[C@]1(NC(=O)[C@@H](N)Cc2cccs2)C[C@H]1c1ccccc1
InChIKey: FUYOZZGSCQXNCB-YQQAZPJKSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 311.41, ALogP 2.18, HBA 4, HBD 2, PSA 78.91, QED 0.89
Compound (SMILES): Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3CO)O2)c(=O)[nH]c1=O
InChIKey: GOMLCFUVZKLQCO-HTLAMOOLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin by surface plasmon resonance assay
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 4870.08
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: KXYUVZFKXATOCP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 328.84, ALogP 4.93, HBA 1, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)Nc2noc3ccccc23)C1
InChIKey: RECUJGQMLDHPOK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 335.41, ALogP 4.41, HBA 3, HBD 1, PSA 58.37, QED 0.75
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)Nc2ccncc2)C1
InChIKey: GHVKHDJQMCSVLZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 295.39, ALogP 3.67, HBA 2, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)Nc2ccc(-c3ccccc3)cc2)C1
InChIKey: SHOBDCUSXYTMQM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 370.5, ALogP 5.94, HBA 1, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: UODITNOILLXLOO-VGWDZYRESA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 456.71, ALogP 7.23, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@H](O)CC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@@H]1C
InChIKey: DDHYEJNMSYDDTH-JJKIWFBPSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(=O)CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: XSLXZVUYGJTDFU-RSDHPSSXSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 544.82, ALogP 9.1, HBA 3, HBD 0, PSA 43.37, QED 0.28
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(=O)CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: RHPBUWJZKONKCT-CDNBJWEZSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 454.7, ALogP 7.44, HBA 2, HBD 1, PSA 54.37, QED 0.42
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(=O)CC(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: KQGKGAPFRSMLPZ-ZVDIBBSGSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 544.82, ALogP 8.96, HBA 3, HBD 0, PSA 43.37, QED 0.28
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(=O)CC(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: IBKGEALKYWYOQK-YEGQRXTKSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 454.7, ALogP 7.3, HBA 2, HBD 1, PSA 54.37, QED 0.42
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=N\O)CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: UMKNGDWNDBAAGT-LTNBORJFSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 559.84, ALogP 9.36, HBA 4, HBD 1, PSA 58.89, QED 0.17
Compound (SMILES): N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)Nc2nc3ccccc3s2)CC1.O=C(O)C(F)(F)F
InChIKey: WHPZBFORKKXQPM-XFULWGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 459.6, ALogP 1.3, HBA 9, HBD 2, PSA 118.59, QED 0.49
Compound (SMILES): N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)Nc2ncccn2)CC1.O=C(O)C(F)(F)F
InChIKey: YDJBKACUXCUFIV-PFEQFJNWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 404.5, ALogP -0.52, HBA 9, HBD 2, PSA 131.48, QED 0.47
Compound (SMILES): N#Cc1ccc(NC(=O)CN2CCC(N(N)CC(=O)N3CSC[C@H]3C#N)CC2)nc1.O=C(O)C(F)(F)F
InChIKey: MLKUVDJHSVCXIQ-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 428.52, ALogP -0.04, HBA 9, HBD 2, PSA 142.38, QED 0.47
Compound (SMILES): N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)Nc2cccnc2Cl)CC1.O=C(O)C(F)(F)F
InChIKey: KNOYZCHQNDLRBE-PFEQFJNWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 437.96, ALogP 0.74, HBA 8, HBD 2, PSA 118.59, QED 0.38
Compound (SMILES): CCCN(C(=O)c1cccc(Cl)c1Cl)[C@H]1CCNC1
InChIKey: GAOZHRLCFIUCBN-JTQLQIEISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]5HT from human 5HT transporter expressed in HEK293 cells by scintillation counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 301.22, ALogP 3.21, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CC(C)CN(C(=O)c1cccc(Cl)c1Cl)[C@H]1CCNC1
InChIKey: PIKCALBGLDBAKK-NSHDSACASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]5HT from human 5HT transporter expressed in HEK293 cells by scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 315.24, ALogP 3.45, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C(c1cccc(Cl)c1Cl)N(CC(F)(F)F)[C@H]1CCNC1
InChIKey: IUTSKNRONKMGOS-QMMMGPOBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]5HT from human 5HT transporter expressed in HEK293 cells by scintillation counting
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 341.16, ALogP 3.36, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): O=C(c1cccc(Cl)c1Cl)N(CCC1CC1)[C@H]1CCNC1
InChIKey: GZAWVIWERRSMCS-LBPRGKRZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]5HT from human 5HT transporter expressed in HEK293 cells by scintillation counting
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 327.26, ALogP 3.6, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CC(C)(C)CN(C(=O)c1cccc(Cl)c1Cl)[C@H]1CCNC1
InChIKey: GSMFLJBANXQXTM-NSHDSACASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]5HT from human 5HT transporter expressed in HEK293 cells by scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 329.27, ALogP 3.84, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): O=C(c1cccc(Cl)c1Cl)N(C1CCCC1)[C@H]1CCNC1
InChIKey: MPGDFMOXIHFZSL-LBPRGKRZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]5HT from human 5HT transporter expressed in HEK293 cells by scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 327.26, ALogP 3.74, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CCC(CC)N(C(=O)c1cccc(Cl)c1Cl)[C@H]1CCNC1
InChIKey: PMZYRKGBQBCWOA-LBPRGKRZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]5HT from human 5HT transporter expressed in HEK293 cells by scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 329.27, ALogP 3.99, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): N#C[C@@]1(NC(=O)[C@@H](N)Cc2cccs2)C[C@@H]1c1ccccc1
InChIKey: FUYOZZGSCQXNCB-VYDXJSESSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 311.41, ALogP 2.18, HBA 4, HBD 2, PSA 78.91, QED 0.89
Compound (SMILES): C[C@@H]1CN[C@H](C(=O)N[C@H](C#N)Cc2ccccc2)C1
InChIKey: ZMSJONURFZIZTE-UBHSHLNASA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 2502 nM (pChEMBL 5.599999904632568)
Descriptors: MW 257.34, ALogP 1.24, HBA 3, HBD 2, PSA 64.92, QED 0.85
Compound (SMILES): CO[C@@H]1CN[C@H](C(=O)N[C@H](C#N)Cc2ccccc2)C1
InChIKey: LHTZOCLAJYTUCT-IHRRRGAJSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 1081 nM (pChEMBL 5.96999979019165)
Descriptors: MW 273.34, ALogP 0.61, HBA 4, HBD 2, PSA 74.15, QED 0.82
Compound (SMILES): N#C[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@H](Cl)CN1
InChIKey: LTFLNMAUBCHDEE-AVGNSLFASA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 277.75, ALogP 1.21, HBA 3, HBD 2, PSA 64.92, QED 0.81
Compound (SMILES): N#C[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@H](F)CN1
InChIKey: LVOZITWWHOYFCE-AVGNSLFASA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 261.3, ALogP 0.94, HBA 3, HBD 2, PSA 64.92, QED 0.85
Compound (SMILES): N#C[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H]1CCCN1
InChIKey: RMLPOSXGONZSBV-STQMWFEESA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.3, ALogP 1.13, HBA 3, HBD 2, PSA 64.92, QED 0.85
Compound (SMILES): CCCCC1N(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cccc3C)CC1)CC2
InChIKey: UCDXFDZZQRBDBU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from human CCR5 receptor co-transfected with Galphai6 in CHO cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 523.76, ALogP 6.33, HBA 4, HBD 0, PSA 53.09, QED 0.42
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCc2ccc(Cl)cc2Cl)C1
InChIKey: MBEXSEUYYAPDIQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 377.32, ALogP 5.26, HBA 1, HBD 1, PSA 32.34, QED 0.78