lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(O)C(=O)OCCCC1CCCCC1
InChIKey: JGKAHLWNMQJXOB-UHFFFAOYSA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Agonist activity at CqsS C170Y mutant in Vibrio cholerae WN1977 harboring deltacqsA, deltaluxQ after 4 hrs by bioluminescence assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 228.33, ALogP 2.66, HBA 3, HBD 1, PSA 46.53, QED 0.56
Compound (SMILES): CCC(O)C(=O)OCCCCC1CCCCC1
InChIKey: WRGZUYIQNOJIDA-UHFFFAOYSA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Agonist activity at CqsS C170Y mutant in Vibrio cholerae WN1977 harboring deltacqsA, deltaluxQ after 4 hrs by bioluminescence assay
Measurement: EC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 242.36, ALogP 3.05, HBA 3, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): CCC(O)C(=O)OCCCCCC1CCCCC1
InChIKey: HUCSYSYMDIRUJE-UHFFFAOYSA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Agonist activity at CqsS C170Y mutant in Vibrio cholerae WN1977 harboring deltacqsA, deltaluxQ after 4 hrs by bioluminescence assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 256.39, ALogP 3.44, HBA 3, HBD 1, PSA 46.53, QED 0.53
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCCCNCCC(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O
InChIKey: FWMLZLXWSGWYGY-GOTSBHOMSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Antagonist activity at rat GluK1 receptor expressed in Xenopus oocytes at membrane potential -60 mV by two-electrode voltage-clamp electrophysiology assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 664.81, ALogP -2.13, HBA 10, HBD 12, PSA 299.9, QED 0.03
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)NCCCCNCCC(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O
InChIKey: DNTNLKHZOXOWHR-HRNNMHKYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Antagonist activity at rat GluK1 receptor expressed in Xenopus oocytes at membrane potential -60 mV by two-electrode voltage-clamp electrophysiology assay
Measurement: IC50 = 2575 nM (pChEMBL 5.590000152587891)
Descriptors: MW 792.94, ALogP -3.51, HBA 12, HBD 14, PSA 358.1, QED 0.02
Compound (SMILES): NCCCNCCCCNCCC(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1c[nH]c2ccccc12
InChIKey: ILUCYJIKJBTHOD-VWLOTQADSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Antagonist activity at rat GluK1 receptor expressed in Xenopus oocytes by two-electrode voltage-clamp at membrane potential -60 to -80 mV electrophysiology assay
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 572.76, ALogP 0.17, HBA 7, HBD 8, PSA 196.26, QED 0.09
Compound (SMILES): NCCCNCCCCNCCC(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1c[nH]c2cccc(O)c12
InChIKey: ZBWQBTGXGZUFNG-QHCPKHFHSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Antagonist activity at rat GluK1 receptor expressed in Xenopus oocytes by two-electrode voltage-clamp at membrane potential -60 to -80 mV electrophysiology assay
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 588.75, ALogP -0.12, HBA 8, HBD 9, PSA 216.49, QED 0.08
Compound (SMILES): CCc1nc(C)c(C(N)=O)nc1-c1ccc([C@H]2CC[C@H](CC(=O)O)CC2)cc1
InChIKey: HQBRLNHLWXJDEC-SHTZXODSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 381.48, ALogP 3.86, HBA 4, HBD 2, PSA 106.17, QED 0.79
Compound (SMILES): Cc1nc(C(C)C)c(-c2ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc2)nc1C(N)=O
InChIKey: LSJYIHZUMHUKEH-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.5, ALogP 4.42, HBA 4, HBD 2, PSA 106.17, QED 0.75
Compound (SMILES): Cc1nc(-c2ccccc2)c(-c2ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc2)nc1C(N)=O
InChIKey: UVHSIRWCEMWELE-IYARVYRRSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.52, ALogP 4.97, HBA 4, HBD 2, PSA 106.17, QED 0.58
Compound (SMILES): Cc1nc(C)c(-c2ccc([C@H]3CC[C@H](CCO)CC3)cc2)nc1C(N)=O
InChIKey: BUVUEKVZSMDFQG-WKILWMFISA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1 by liquid scintillography
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 353.47, ALogP 3.52, HBA 4, HBD 2, PSA 89.1, QED 0.86
Compound (SMILES): NC(=O)c1cncc(-c2ccc([C@H]3CC[C@H](CCO)CC3)cc2)n1
InChIKey: OZMNASCPQFCIEP-HDJSIYSDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 325.41, ALogP 2.9, HBA 4, HBD 2, PSA 89.1, QED 0.88
Compound (SMILES): Cc1nc(C)c(-c2ccc([C@H]3CC[C@H](CC(N)=O)CC3)cc2)nc1C(N)=O
InChIKey: AUAYEZNPJOOJDS-SHTZXODSSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1 by liquid scintillography
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.47, ALogP 3.01, HBA 4, HBD 2, PSA 111.96, QED 0.85
Compound (SMILES): NC(=O)C[C@H]1CC[C@H](c2ccc(-c3cncc(C(N)=O)n3)cc2)CC1
InChIKey: ASMVUYHQXNPNLI-JOCQHMNTSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 338.41, ALogP 2.39, HBA 4, HBD 2, PSA 111.96, QED 0.87
Compound (SMILES): Cc1nc(C)c(-c2ccc([C@H]3CC[C@H](CC(=O)NC(C)(C)C(=O)O)CC3)cc2)nc1C(N)=O
InChIKey: YYYRZLLSCPFPOG-QAQDUYKDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 452.56, ALogP 3.5, HBA 5, HBD 3, PSA 135.27, QED 0.59
Compound (SMILES): CC(C)(NC(=O)C[C@H]1CC[C@H](c2ccc(-c3cncc(C(N)=O)n3)cc2)CC1)C(=O)O
InChIKey: CIJJTONMLUUZEV-SHTZXODSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 424.5, ALogP 2.89, HBA 5, HBD 3, PSA 135.27, QED 0.63
Compound (SMILES): Cc1nc(C)c(-c2ccc([C@H]3CC[C@H](CC(=O)NS(C)(=O)=O)CC3)cc2)nc1C(N)=O
InChIKey: HVPWRRGQIWGFTH-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 444.56, ALogP 2.6, HBA 6, HBD 2, PSA 132.11, QED 0.7
Compound (SMILES): Cc1nc(C)c(-c2ccc([C@H]3CC[C@H](Cc4nnn[nH]4)CC3)cc2)nc1C(N)=O
InChIKey: IMWRAMRCTOCWEX-SHTZXODSSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1 by liquid scintillography
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 391.48, ALogP 2.89, HBA 6, HBD 2, PSA 123.33, QED 0.69
Compound (SMILES): Cc1nc(C)c(-c2ccc([C@H]3CC[C@H](CCC(=O)O)CC3)cc2)nc1C(N)=O
InChIKey: MYIZTXKUHCNUET-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 381.48, ALogP 4, HBA 4, HBD 2, PSA 106.17, QED 0.79
Compound (SMILES): Cc1nc(C)c(-c2ccc([C@H]3CC[C@H](CC(=O)O)CC3)c(F)c2)nc1C(N)=O
InChIKey: VWXCBIYKAIQGAT-HDJSIYSDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 385.44, ALogP 3.75, HBA 4, HBD 2, PSA 106.17, QED 0.82
Compound (SMILES): Cc1nc(C)c(-c2ccc([C@H]3CC[C@H](CC(=O)O)CC3)c(Cl)c2)nc1C(N)=O
InChIKey: KAGHJGHSKOXHFD-HDJSIYSDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 401.89, ALogP 4.26, HBA 4, HBD 2, PSA 106.17, QED 0.78
Compound (SMILES): Cc1nc(C)c(-c2ccc([C@H]3CC[C@@H](CC(=O)O)CC3)cc2)nc1C(N)=O
InChIKey: YXFNPRHZMOGREC-GASCZTMLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 367.45, ALogP 3.61, HBA 4, HBD 2, PSA 106.17, QED 0.84
Compound (SMILES): Cc1nc(C)c(-c2ccc([C@H]3CC[C@@H](CC(=O)O)CC3)c(F)c2)nc1C(N)=O
InChIKey: VWXCBIYKAIQGAT-OKILXGFUSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 385.44, ALogP 3.75, HBA 4, HBD 2, PSA 106.17, QED 0.82
Compound (SMILES): Cc1nc(C)c(-c2ccc([C@H]3CC[C@@H](CC(=O)O)CC3)c(Cl)c2)nc1C(N)=O
InChIKey: KAGHJGHSKOXHFD-OKILXGFUSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 401.89, ALogP 4.26, HBA 4, HBD 2, PSA 106.17, QED 0.78
Compound (SMILES): Cc1nc(C)c(-c2ccc3c(c2)CC[C@]32CC[C@@H](CC(=O)O)CC2)nc1C(N)=O
InChIKey: ONQVOLGJUYOXIZ-CWSKOGRWSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1 by liquid scintillography
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 393.49, ALogP 3.71, HBA 4, HBD 2, PSA 106.17, QED 0.82
Compound (SMILES): Cc1nc(C)c(-c2ccc3c(c2)CC[C@]32CC[C@H](C(=O)O)CC2)nc1C(N)=O
InChIKey: QZOAOSNSNYIGEZ-XLOAEROZSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 379.46, ALogP 3.32, HBA 4, HBD 2, PSA 106.17, QED 0.85
Compound (SMILES): Cc1nc(C)c(-c2ccc3c(c2)CC[C@]32CC[C@@H](C(=O)O)CC2)nc1C(N)=O
InChIKey: QZOAOSNSNYIGEZ-CAJLXGCNSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 379.46, ALogP 3.32, HBA 4, HBD 2, PSA 106.17, QED 0.85
Compound (SMILES): Cc1ncc(C(N)=O)nc1-c1ccc([C@H]2CC[C@H](C(=O)O)CC2)cc1
InChIKey: VTFSQAMIYVLXMY-CTYIDZIISA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1 by liquid scintillography
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 339.4, ALogP 2.91, HBA 4, HBD 2, PSA 106.17, QED 0.89
Compound (SMILES): Cc1ncc(C(N)=O)nc1-c1ccc([C@H]2CC[C@H](CC(=O)O)CC2)cc1
InChIKey: WHDCKKLAGABMGQ-HDJSIYSDSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1 by liquid scintillography
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 353.42, ALogP 3.3, HBA 4, HBD 2, PSA 106.17, QED 0.86
Compound (SMILES): NC(=O)c1cncc(-c2ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc2)n1
InChIKey: AUECBVLPZXQSAX-JOCQHMNTSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1 by liquid scintillography
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.4, ALogP 2.99, HBA 4, HBD 2, PSA 106.17, QED 0.87
Compound (SMILES): Cc1ncc(-c2ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc2)nc1C(N)=O
InChIKey: JEYLNWQDTLWEBW-HDJSIYSDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 353.42, ALogP 3.3, HBA 4, HBD 2, PSA 106.17, QED 0.86
Compound (SMILES): [N-]=[N+]=N[C@@H]1C[C@@H](C(=O)N2CCCC2)N(C(=O)CCCc2ccccc2)C1
InChIKey: COFDNGGDLKZPRK-SJORKVTESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.44, ALogP 2.91, HBA 3, HBD 0, PSA 89.38, QED 0.45
Compound (SMILES): O=C([C@@H]1C[C@@H](n2cc(-c3ccccc3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: XEMPWSHBHVUNIX-NOZRDPDXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.58, ALogP 3.73, HBA 5, HBD 0, PSA 71.33, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)NCc1cn([C@@H]2C[C@@H](C(=O)N3CCCC3)N(C(=O)CCCc3ccccc3)C2)nn1
InChIKey: XZWNABGHXTWXJY-PKTZIBPZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 510.64, ALogP 3.09, HBA 7, HBD 1, PSA 109.66, QED 0.58
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)CCCc1ccccc1
InChIKey: BDHAYCWUCJOADB-BZSNNMDCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.45, ALogP 2.8, HBA 4, HBD 0, PSA 113.17, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)NCc1cn([C@H]2C[C@@H](C(=O)N3CCC[C@H]3C#N)N(C(=O)CCCc3ccccc3)C2)nn1
InChIKey: HMJOYYGIKBZMGB-HJOGWXRNSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 535.65, ALogP 2.98, HBA 8, HBD 1, PSA 133.45, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)NCc1cn([C@H]2C[C@@H](C(=O)N3CCCC3)N(C(=O)CCCc3ccccc3)C2)nn1
InChIKey: XZWNABGHXTWXJY-GOTSBHOMSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 510.64, ALogP 3.09, HBA 7, HBD 1, PSA 109.66, QED 0.58
Compound (SMILES): O=C([C@@H]1C[C@H](n2cc(-c3ccccc3)nn2)CN1C(=O)OCc1ccccc1)N1CCCC1
InChIKey: ZVZDAIZKFBCFER-GMAHTHKFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.52, ALogP 3.52, HBA 6, HBD 0, PSA 80.56, QED 0.6
Compound (SMILES): O=C([C@@H]1C[C@H](n2cc(-c3ccccc3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: XEMPWSHBHVUNIX-ZCYQVOJMSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.58, ALogP 3.73, HBA 5, HBD 0, PSA 71.33, QED 0.54
Compound (SMILES): O=C([C@@H]1C[C@H](n2cc(-c3ccc(F)cc3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: LGXNBGWSOROIQH-ZCYQVOJMSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.57, ALogP 3.87, HBA 5, HBD 0, PSA 71.33, QED 0.52
Compound (SMILES): O=C([C@@H]1C[C@H](n2cc(-c3ccc(F)cc3F)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: GXPGTUGZWGADDE-OFVILXPXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.56, ALogP 4.01, HBA 5, HBD 0, PSA 71.33, QED 0.5
Compound (SMILES): O=C([C@@H]1C[C@H](n2cc(-c3ccc(F)c(F)c3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: DEQVLBIWXHYBPS-OFVILXPXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.56, ALogP 4.01, HBA 5, HBD 0, PSA 71.33, QED 0.5
Compound (SMILES): O=C([C@@H]1C[C@H](n2cc(-c3ccccc3Cl)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: NGVSKMRZCNELBT-OFVILXPXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.02, ALogP 4.39, HBA 5, HBD 0, PSA 71.33, QED 0.49
Compound (SMILES): O=C([C@@H]1C[C@H](n2cc(-c3ccc(Br)cc3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: REMTXTLDXIZVKS-ZCYQVOJMSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 536.47, ALogP 4.49, HBA 5, HBD 0, PSA 71.33, QED 0.45
Compound (SMILES): O=C([C@@H]1C[C@H](n2cc(-c3ccccn3)nn2)CN1C(=O)OCc1ccccc1)N1CCCC1
InChIKey: YDHVNENQKDYTSG-UGKGYDQZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.51, ALogP 2.91, HBA 7, HBD 0, PSA 93.45, QED 0.6
Compound (SMILES): O=C([C@@H]1C[C@H](n2cc(-c3ccccn3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: OMBBTNGSWHFDOL-URXFXBBRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.57, ALogP 3.13, HBA 6, HBD 0, PSA 84.22, QED 0.54
Compound (SMILES): O=C([C@@H]1C[C@H](n2cc(COCc3ccccc3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: XYKUHZZLDLVBTI-SVBPBHIXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 501.63, ALogP 3.78, HBA 6, HBD 0, PSA 80.56, QED 0.42
Compound (SMILES): Cl.NCc1cn([C@H]2C[C@@H](C(=O)N3CCCC3)N(C(=O)CCCc3ccccc3)C2)nn1
InChIKey: CSLWILGCRZGZDE-FKLPMGAJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.52, ALogP 1.52, HBA 6, HBD 1, PSA 97.35, QED 0.75
Compound (SMILES): CN(C)Cc1cn([C@H]2C[C@@H](C(=O)N3CCCC3)N(C(=O)CCCc3ccccc3)C2)nn1
InChIKey: RWHQITUHAXJAQA-VXKWHMMOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.58, ALogP 2.13, HBA 6, HBD 0, PSA 74.57, QED 0.63
Compound (SMILES): O=C([C@@H]1C[C@H](n2cc(CN3CCOCC3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: FHDVBADBEQSCNW-ZEQRLZLVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 480.61, ALogP 1.9, HBA 7, HBD 0, PSA 83.8, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(Cc2cn([C@H]3C[C@@H](C(=O)N4CCCC4)N(C(=O)CCCc4ccccc4)C3)nn2)CC1
InChIKey: LPMUXXBRNGPFML-SVBPBHIXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 579.75, ALogP 3.12, HBA 8, HBD 0, PSA 104.11, QED 0.47
Compound (SMILES): O=C([C@@H]1C[C@H](n2cc(CN3CCNCC3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: ZSJCNAYNTHHHOM-ZEQRLZLVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 479.63, ALogP 1.47, HBA 7, HBD 1, PSA 86.6, QED 0.62
Compound (SMILES): Cn1cnc(-c2cn([C@H]3C[C@@H](C(=O)N4CCCC4)N(C(=O)CCCc4ccccc4)C3)nn2)c1
InChIKey: WWOPESLGHGCKCM-REWPJTCUSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig PREP expressed in Escherichia coli using Z-Gly-Pro-p-nitroanilide substrate
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 461.57, ALogP 2.47, HBA 7, HBD 0, PSA 89.15, QED 0.54
Compound (SMILES): [N-]=[N+]=N[C@H]1C[C@@H](C(=O)N2CCCC2)N(C(=O)OCc2ccccc2)C1
InChIKey: CRXCLWPNSBSEQL-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.39, ALogP 2.7, HBA 4, HBD 0, PSA 98.61, QED 0.48
Compound (SMILES): [N-]=[N+]=N[C@H]1C[C@@H](C(=O)N2CCCC2)N(C(=O)CCCc2ccccc2)C1
InChIKey: COFDNGGDLKZPRK-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.44, ALogP 2.91, HBA 3, HBD 0, PSA 89.38, QED 0.45
Compound (SMILES): O=C([C@@H]1C[C@H](n2ccnn2)CN1C(=O)OCc1ccccc1)N1CCCC1
InChIKey: OLDLWKNPJIIOPY-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.43, ALogP 1.85, HBA 6, HBD 0, PSA 80.56, QED 0.82
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)N/N=C/c3ccc(Cl)cc3)ccc12
InChIKey: ABWMXXPFECHZGG-UFFVCSGVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAOB using kinuramine as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric assay
Measurement: Ki = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 370.79, ALogP 3.28, HBA 5, HBD 1, PSA 80.9, QED 0.42
Compound (SMILES): Cc1c(C)c2ccc(OCC(=O)N/N=C/c3ccc(Cl)cc3)cc2oc1=O
InChIKey: NVXPPKAARNLWJA-LSHDLFTRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAOB using kinuramine as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric assay
Measurement: Ki = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 384.82, ALogP 3.59, HBA 5, HBD 1, PSA 80.9, QED 0.41
Compound (SMILES): C/C(=N\NC(=O)COc1ccc2c(C)cc(=O)oc2c1)c1ccc(Cl)cc1
InChIKey: ZSMDBDHIKFAPTC-LPYMAVHISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAOB using kinuramine as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric assay
Measurement: Ki = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 384.82, ALogP 3.67, HBA 5, HBD 1, PSA 80.9, QED 0.41
Compound (SMILES): C/C(=N\NC(=O)COc1ccc2c(C)c(C)c(=O)oc2c1)c1ccc(Cl)cc1
InChIKey: JJBNGFTZKXBXLS-OEAKJJBVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAOB using kinuramine as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric assay
Measurement: Ki = 563 nM (pChEMBL 6.25)
Descriptors: MW 398.85, ALogP 3.98, HBA 5, HBD 1, PSA 80.9, QED 0.4
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)NN3C(=O)CSC3c3ccc(Cl)cc3)ccc12
InChIKey: LEOTZYYJWJBQHV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAOB using kinuramine as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric assay
Measurement: Ki = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 444.9, ALogP 3.44, HBA 6, HBD 1, PSA 88.85, QED 0.61
Compound (SMILES): Cc1c(C)c2ccc(OCC(=O)NN3C(=O)CSC3c3ccc(Cl)cc3)cc2oc1=O
InChIKey: UHCCZPGBSGRGMK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAOB using kinuramine as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric assay
Measurement: Ki = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 458.92, ALogP 3.75, HBA 6, HBD 1, PSA 88.85, QED 0.59
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)NN)ccc12
InChIKey: UFDAEMFJMQOINV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAOB using kinuramine as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric assay
Measurement: Ki = 874 nM (pChEMBL 6.059999942779541)
Descriptors: MW 248.24, ALogP 0.47, HBA 5, HBD 2, PSA 94.56, QED 0.36
Compound (SMILES): Cc1c(C)c2ccc(OCC(=O)NN)cc2oc1=O
InChIKey: LXCWGKABAVZBQU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAOB using kinuramine as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric assay
Measurement: Ki = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 262.26, ALogP 0.78, HBA 5, HBD 2, PSA 94.56, QED 0.37
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3nnc(S)o3)ccc12
InChIKey: RSKVKORMFAWJMY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAOB using kinuramine as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric assay
Measurement: Ki = 918 nM (pChEMBL 6.039999961853027)
Descriptors: MW 290.3, ALogP 2.35, HBA 7, HBD 1, PSA 78.36, QED 0.59
Compound (SMILES): Cc1c(C)c2ccc(OCc3nnc(S)o3)cc2oc1=O
InChIKey: WOXIEFKOVITRBL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAOB using kinuramine as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric assay
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 304.33, ALogP 2.66, HBA 7, HBD 1, PSA 78.36, QED 0.59
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3nnc(S)s3)ccc12
InChIKey: ZPMXSQJCRILBCE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAOB using kinuramine as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric assay
Measurement: Ki = 896 nM (pChEMBL 6.050000190734863)
Descriptors: MW 306.37, ALogP 2.82, HBA 7, HBD 1, PSA 65.22, QED 0.6
Compound (SMILES): Cc1c(C)c2ccc(OCc3nnc(S)s3)cc2oc1=O
InChIKey: BEQHZKCBHKEYQI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAOB using kinuramine as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric assay
Measurement: Ki = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 320.39, ALogP 3.13, HBA 7, HBD 1, PSA 65.22, QED 0.59
Compound (SMILES): CCN(CC)CCSc1nnc(COc2ccc3c(C)cc(=O)oc3c2)o1
InChIKey: SEVWWDILWVSPBO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAOB using kinuramine as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric assay
Measurement: Ki = 556 nM (pChEMBL 6.25)
Descriptors: MW 389.48, ALogP 3.5, HBA 8, HBD 0, PSA 81.6, QED 0.41
Compound (SMILES): CCN(CC)CCSc1nnc(COc2ccc3c(C)c(C)c(=O)oc3c2)o1
InChIKey: HKGNTONFNOVELX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAOB using kinuramine as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric assay
Measurement: Ki = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 403.5, ALogP 3.81, HBA 8, HBD 0, PSA 81.6, QED 0.39
Compound (SMILES): NCCCCCNCc1ccc(OC2=CC(=O)c3ccccc3C2=O)cc1.O=C(O)C(F)(F)F
InChIKey: BXAKWBZJEZMAEB-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Mixed type inhibition of Trypanosoma brucei TR using varying levels of trypanothione disulfide assessed as inhibition constant for enzyme-substrate-inhibitor complex by Lineweaver-Burk plot
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 364.45, ALogP 3.25, HBA 5, HBD 2, PSA 81.42, QED 0.67
Compound (SMILES): NCCCCCNCc1ccc(OC2=CC(=O)c3cc4ccccc4cc3C2=O)cc1.O=C(O)C(F)(F)F
InChIKey: RHHNWJCCBPASBZ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Mixed type inhibition of Trypanosoma brucei TR using varying levels of trypanothione disulfide assessed as inhibition constant for enzyme-substrate-inhibitor complex by Lineweaver-Burk plot
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 414.51, ALogP 4.4, HBA 5, HBD 2, PSA 81.42, QED 0.51
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(NC2COC2)nc1OC1CCC1
InChIKey: AFKQHHWNLCNDIV-DCJPBNRXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by HTRF assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 414.51, ALogP 1.89, HBA 7, HBD 3, PSA 105.6, QED 0.65
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(N[C@@H]2CCOC2)nc1OC1CCC1
InChIKey: WOGPRQJEAZLPIH-OMUUVRBHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 428.53, ALogP 2.28, HBA 7, HBD 3, PSA 105.6, QED 0.64
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(N[C@H]2CCOC2)nc1OC1CCC1
InChIKey: WOGPRQJEAZLPIH-BEWTZUMSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 428.53, ALogP 2.28, HBA 7, HBD 3, PSA 105.6, QED 0.64
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(NC2CCOCC2)nc1OC1CCC1
InChIKey: OQYNPGFEABZSEN-XVVRHBAHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 442.56, ALogP 2.67, HBA 7, HBD 3, PSA 105.6, QED 0.62
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(NC2CCS(=O)(=O)CC2)nc1OC1CCC1
InChIKey: IPMLXGOWSYFXAV-XVVRHBAHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by HTRF assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 490.63, ALogP 2.07, HBA 8, HBD 3, PSA 130.51, QED 0.55
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(NCCO)nc1OC1CCC1
InChIKey: CQBDSHCGYWLMPX-JFCQCOQKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by HTRF assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 402.5, ALogP 1.48, HBA 7, HBD 4, PSA 116.6, QED 0.55
Compound (SMILES): CC(C)(CO)Nc1ncc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c(OC2CCC2)n1
InChIKey: FVDARAUNAZZETI-LAUHKBAVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.55, ALogP 2.26, HBA 7, HBD 4, PSA 116.6, QED 0.52
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(N[C@H]2CCOC2)nc1C1CCCC1
InChIKey: VMTZDIHMLVWUQZ-CKAXPNCZSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human 17beta-HSD1 by HPLC assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.56, ALogP 3, HBA 6, HBD 3, PSA 96.37, QED 0.67
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(N[C@H]2CCC[C@H]2O)nc1C1CCCC1
InChIKey: YKQCVLCYKQLBRQ-ZLWLFCAGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by HTRF assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 440.59, ALogP 3.13, HBA 6, HBD 4, PSA 107.37, QED 0.56
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(N[C@H]2CCNC2=O)nc1C1CCCC1
InChIKey: PVQLKYMMJSZPJU-SLBRBMSJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by HTRF assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 439.56, ALogP 2.1, HBA 6, HBD 4, PSA 116.24, QED 0.56
Compound (SMILES): CC(=O)N1CC[C@@H](Nc2ncc(C(=O)N[C@H]3C4CC5CC3C[C@](O)(C5)C4)c(C3CCCC3)n2)C1
InChIKey: HMDLNYGUBJHNCX-YUPDDOEJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by HTRF assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 467.61, ALogP 2.84, HBA 6, HBD 3, PSA 107.45, QED 0.61
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(NC2CCOCC2)nc1C1CCCC1
InChIKey: WTLFXXIUVHGLEH-WMZMXCJRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by HTRF assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 440.59, ALogP 3.39, HBA 6, HBD 3, PSA 96.37, QED 0.65
Compound (SMILES): CC(=O)N1CCC(Nc2ncc(C(=O)N[C@H]3C4CC5CC3C[C@](O)(C5)C4)c(C3CCCC3)n2)CC1
InChIKey: RKZHFFSUFNRVLK-RUJWDSDCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by HTRF assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 481.64, ALogP 3.23, HBA 6, HBD 3, PSA 107.45, QED 0.6
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(NC2CCS(=O)(=O)CC2)nc1C1CCCC1
InChIKey: BIIUTJISTLJLED-WMZMXCJRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by HTRF assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 488.65, ALogP 2.79, HBA 7, HBD 3, PSA 121.28, QED 0.58
Compound (SMILES): O=C1CC[C@@H](Nc2ncc(C(=O)N[C@H]3C4CC5CC3C[C@](O)(C5)C4)c(C3CCCC3)n2)CN1
InChIKey: XKZKVWRIDDFALN-UFCYOJHZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by HTRF assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 453.59, ALogP 2.49, HBA 6, HBD 4, PSA 116.24, QED 0.54
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(NC[C@@H]2CCCO2)nc1C1CCCC1
InChIKey: IHUQFLXGIKCLLM-LBDXGWDMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 440.59, ALogP 3.39, HBA 6, HBD 3, PSA 96.37, QED 0.63
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(NC[C@H]2CCCO2)nc1C1CCCC1
InChIKey: IHUQFLXGIKCLLM-AWUNOLCYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by HTRF assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 440.59, ALogP 3.39, HBA 6, HBD 3, PSA 96.37, QED 0.63
Compound (SMILES): O=C1C[C@H](CNc2ncc(C(=O)N[C@H]3C4CC5CC3C[C@](O)(C5)C4)c(C3CCCC3)n2)CN1
InChIKey: IGXRERZJUMZHCA-NWCFAPLQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by HTRF assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 453.59, ALogP 2.35, HBA 6, HBD 4, PSA 116.24, QED 0.53
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(NCCO)nc1C1CCCC1
InChIKey: RISVWPNEPKGDDF-CPAHRSPMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by HTRF assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 400.52, ALogP 2.21, HBA 6, HBD 4, PSA 107.37, QED 0.58
Compound (SMILES): COCCNc1ncc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c(C2CCCC2)n1
InChIKey: GWDRCONDPLEGMJ-JZYFVKOFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by HTRF assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 414.55, ALogP 2.86, HBA 6, HBD 3, PSA 96.37, QED 0.59
Compound (SMILES): C[C@H](O)CNc1ncc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c(C2CCCC2)n1
InChIKey: AMSDAXGEMBQOCX-WLQYVGQJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by HTRF assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 414.55, ALogP 2.6, HBA 6, HBD 4, PSA 107.37, QED 0.57
Compound (SMILES): C[C@@H](O)CNc1ncc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c(C2CCCC2)n1
InChIKey: AMSDAXGEMBQOCX-PNMSOENNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by HTRF assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 414.55, ALogP 2.6, HBA 6, HBD 4, PSA 107.37, QED 0.57
Compound (SMILES): CC(C)(CO)Nc1ncc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c(C2CCCC2)n1
InChIKey: MPDGGGHSMKQUPM-XKRYALBDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 428.58, ALogP 2.99, HBA 6, HBD 4, PSA 107.37, QED 0.55
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)NCc3ccccc3)O2)c(=O)[nH]c1=O
InChIKey: LLLMRLAVEDQIGC-RRFJBIMHSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I4S1
Assay: Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 374.4, ALogP -0.01, HBA 6, HBD 4, PSA 125.45, QED 0.59
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccccc3)O2)c(=O)[nH]c1=O
InChIKey: IMRCZGWULGVRBP-BFHYXJOUSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I4S1
Assay: Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 360.37, ALogP 0.32, HBA 6, HBD 4, PSA 125.45, QED 0.62
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccccc3Cl)O2)c(=O)[nH]c1=O
InChIKey: NGRLUSZMVSUMTL-BFHYXJOUSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I4S1
Assay: Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 394.82, ALogP 0.97, HBA 6, HBD 4, PSA 125.45, QED 0.61
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Nc3cccc(Cl)c3)O2)c(=O)[nH]c1=O
InChIKey: FHDHQCICISNLFS-BFHYXJOUSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I4S1
Assay: Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 394.82, ALogP 0.97, HBA 6, HBD 4, PSA 125.45, QED 0.61
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(Cl)cc3)O2)c(=O)[nH]c1=O
InChIKey: DETDBZAEUKIACA-BFHYXJOUSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I4S1
Assay: Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 394.82, ALogP 0.97, HBA 6, HBD 4, PSA 125.45, QED 0.61
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)cc3)O2)c(=O)[nH]c1=O
InChIKey: ABWFKNMKMWWFOG-BFHYXJOUSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I4S1
Assay: Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 410.88, ALogP 1.13, HBA 6, HBD 4, PSA 108.38, QED 0.56
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(Br)cc3)O2)c(=O)[nH]c1=O
InChIKey: PCXPBOBOODGMHN-BFHYXJOUSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I4S1
Assay: Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 439.27, ALogP 1.08, HBA 6, HBD 4, PSA 125.45, QED 0.57
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Br)cc3)O2)c(=O)[nH]c1=O
InChIKey: KEWDTHJVYAMYOR-BFHYXJOUSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I4S1
Assay: Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 455.33, ALogP 1.24, HBA 6, HBD 4, PSA 108.38, QED 0.51
Compound (SMILES): COc1cccc(NC(=O)NC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)c1
InChIKey: YAOKZMJVVGYFMH-RRFJBIMHSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I4S1
Assay: Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay
Measurement: Ki = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 390.4, ALogP 0.32, HBA 7, HBD 4, PSA 134.68, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)NC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)cc1
InChIKey: QEDOSWQTMJNDCC-RRFJBIMHSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I4S1
Assay: Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 390.4, ALogP 0.32, HBA 7, HBD 4, PSA 134.68, QED 0.58
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(C(C)(C)C)cc3)O2)c(=O)[nH]c1=O
InChIKey: ABVWWSPDUGANGM-GVDBMIGSSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I4S1
Assay: Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 416.48, ALogP 1.61, HBA 6, HBD 4, PSA 125.45, QED 0.6
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)O2)c(=O)[nH]c1=O
InChIKey: FIFLVFXOJCAQLR-BFHYXJOUSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I4S1
Assay: Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 462.81, ALogP 1.99, HBA 6, HBD 4, PSA 125.45, QED 0.55