lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cc2nccc(Oc3cnc(CC(=O)Nc4n[nH]c(CC)c4C)c(OC)c3)c2cc1OC
InChIKey: LQNNUQKZSZVOBC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 4819 nM (pChEMBL 5.320000171661377)
Descriptors: MW 491.55, ALogP 4.61, HBA 8, HBD 2, PSA 120.48, QED 0.33
Compound (SMILES): COc1ccc2c(Oc3ccc(CC(=O)Nc4cn(C)nc4C)c(OC)c3)ccnc2c1.O=S(=O)(O)O
InChIKey: KBSBJZXYFDQQMQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.48, ALogP 4.27, HBA 7, HBD 1, PSA 87.5, QED 0.47
Compound (SMILES): O=C(O)c1cccc(Nc2ccc([N+](=O)[O-])c3ccccc23)c1
InChIKey: ZLIDMWNTWSBTSM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as enzyme catalyzed oxidation of S-tetralol by fluorimetric assay
Measurement: IC50 = 8170 nM (pChEMBL 5.090000152587891)
Descriptors: MW 308.29, ALogP 4.19, HBA 4, HBD 2, PSA 92.47, QED 0.56
Compound (SMILES): C=S(=O)(O)c1ccc2c(c1)C(C)(C)C1=[N+]2CCC2OC3CCN4C(=C3C=C12)C(C)(C)c1cc(CC(=O)NCCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCCCNCCNS(=O)(=O)c2cccc3cnccc23)C(N)=O)ccc14
InChIKey: LBELPXKBSWIZDQ-GRBGTUGSSA-O
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Binding affinity to His6-tagged recombinant human PKG1alpha by fluorescence anisotropy assay in absence of cGMP
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 2268.88
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCCCN1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1)C(N)=O
InChIKey: XJVDVWLKPCDPAA-UJTUJTOWSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Displacement of fluorescent-ARC-583/ARC-1042/ARC-1059 from His6-tagged recombinant human MSK1 by fluorescence anisotropy assay
Measurement: IC50 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 986.3, ALogP 0.54, HBA 12, HBD 12, PSA 362.82, QED 0.03
Compound (SMILES): CN(C)c1ccc2c(c1)OC1=CC(N(C)C)C=CC1=C2c1ccc(C(=O)O)cc1C(=O)N[C@H](CCCCN)C(=O)NC(=N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNCCNS(=O)(=O)c1cccc2cnccc12)C(N)=O
InChIKey: UIWMVSPVUCYEJT-BCUHWZKVSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Binding affinity to His6-tagged recombinant human PKG1alpha by fluorescence anisotropy assay in absence of cGMP
Measurement: Kd = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1844.24
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIKey: FKRSSPOQAMALKA-CUPIEXAXSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 738.89, ALogP 6.22, HBA 8, HBD 4, PSA 174.64, QED 0.14
Compound (SMILES): COC(=O)c1cccc(-c2ccc(-c3ccc(CN(C(=O)CN(C)S(=O)(=O)c4ccc(C)cc4)c4ccc(C(=O)O)c(O)c4)cc3)cc2)c1
InChIKey: LXXBORWQOCZOIL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13332
Assay: Inhibition of human GST-tagged PTP-sigma D1D2 domain assessed as DiFMUP hydrolysis by fluorometric kinetic-based assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 678.76, ALogP 6.37, HBA 7, HBD 2, PSA 141.52, QED 0.15
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(-c3ccc(-c4ccc(C(N)=O)cc4)cc3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: KOVXOSJQVVRPFQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 SH2 domain assessed as inhibition of STAT3 SH2-phosphotyrosine interaction after 15 mins by fluorescence polarization assay
Measurement: Ki = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 663.75, ALogP 5.69, HBA 6, HBD 3, PSA 158.31, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: SPAFCKGZPNCDEP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 SH2 domain assessed as inhibition of STAT3 SH2-phosphotyrosine interaction after 15 mins by fluorescence polarization assay
Measurement: Ki = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 716.84, ALogP 4.69, HBA 8, HBD 2, PSA 176.39, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)C(=O)OC(C)(C)C)cc1
InChIKey: PZIAIBCFVUIGPT-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 636.77, ALogP 6.61, HBA 7, HBD 2, PSA 141.52, QED 0.27
Compound (SMILES): Nc1nc2c(ncn2[C@H]2CCN(C(=O)P(=O)(O)O)C2)c(=O)[nH]1
InChIKey: IDQDEDVGZLDZLH-YFKPBYRVSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Competitive inhibition of PNP in human K562 cells using MSEG as substrate by Dixon-plot analysis
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 328.23, ALogP -0.75, HBA 7, HBD 4, PSA 167.43, QED 0.52
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2CN(C(=O)P(=O)(O)O)C[C@@H]2O)c(=O)[nH]1
InChIKey: FVXOQJONSZSXSW-UHNVWZDZSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Competitive inhibition of PNP in human K562 cells using MSEG as substrate by Dixon-plot analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 344.22, ALogP -1.78, HBA 8, HBD 5, PSA 187.66, QED 0.39
Compound (SMILES): OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: FQIJPHXWIONJLF-JKOKRWQUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H] epibatidine from rat alpha3beta4 nAChR by beta scintillation counting
Measurement: Ki = 6520 nM (pChEMBL 5.190000057220459)
Descriptors: MW 248.33, ALogP 1.31, HBA 4, HBD 2, PSA 54.38, QED 0.8
Compound (SMILES): OCC[C@@H]1C[C@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: FQIJPHXWIONJLF-SCDSUCTJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H] epibatidine from rat alpha3beta4 nAChR by beta scintillation counting
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 248.33, ALogP 1.31, HBA 4, HBD 2, PSA 54.38, QED 0.8
Compound (SMILES): CNC(=O)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: HGSHFGWWOPXUPH-WHOFXGATSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H] epibatidine from rat alpha3beta4 nAChR by beta scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 305.38, ALogP 1.67, HBA 5, HBD 2, PSA 72.48, QED 0.8
Compound (SMILES): CN(C)C(=O)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: ZPZKWVOWBPNQFC-NOLJZWGESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H] epibatidine from rat alpha3beta4 nAChR by beta scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.41, ALogP 2.01, HBA 5, HBD 1, PSA 63.69, QED 0.83
Compound (SMILES): O=C(NC1CC1)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: YPUPVMYOUBYNAY-NUTKFTJISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H] epibatidine from rat alpha3beta4 nAChR by beta scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.42, ALogP 2.2, HBA 5, HBD 2, PSA 72.48, QED 0.76
Compound (SMILES): O=C(OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1)N1CCCC1
InChIKey: CSIAFHYCIBJKSC-ZVZYQTTQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H] epibatidine from rat alpha3beta4 nAChR by beta scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 345.44, ALogP 2.55, HBA 5, HBD 1, PSA 63.69, QED 0.82
Compound (SMILES): O=C(Nc1ccccc1)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: DQLLEORXWPVYGE-QSFXBCCZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H] epibatidine from rat alpha3beta4 nAChR by beta scintillation counting
Measurement: Ki = 8850 nM (pChEMBL 5.050000190734863)
Descriptors: MW 367.45, ALogP 3.56, HBA 5, HBD 2, PSA 72.48, QED 0.75
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: NMIIKXFGCKOYRV-WHOFXGATSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H] epibatidine from rat alpha3beta4 nAChR by beta scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 262.35, ALogP 1.96, HBA 4, HBD 1, PSA 43.38, QED 0.82
Compound (SMILES): COCC[C@@H]1C[C@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: NMIIKXFGCKOYRV-OSAQELSMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H] epibatidine from rat alpha3beta4 nAChR by beta scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 262.35, ALogP 1.96, HBA 4, HBD 1, PSA 43.38, QED 0.82
Compound (SMILES): OCCCCC#Cc1cncc(OC[C@@H]2CCN2)c1
InChIKey: WONBUILDJNKYCB-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 260.34, ALogP 1.34, HBA 4, HBD 2, PSA 54.38, QED 0.6
Compound (SMILES): Nc1nnc(-c2cc(Cl)cc(Cl)c2)c(-c2ccccc2)n1
InChIKey: HMAOALRIGFSFDY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of adenosine A2B receptor
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 317.18, ALogP 4.09, HBA 4, HBD 1, PSA 64.69, QED 0.77
Compound (SMILES): Nc1nnc(-c2ccc(O)c(Cl)c2)c(-c2ccccc2)n1
InChIKey: ZHUZHTHIEMXLRA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: The A1-StaR receptor has been purified from membranes in n-decyl-beta-D-maltoside as detergent. Ligands were prepared over a five-fold concentration series and injected in either a multi- or a single-cycle format depending on the kinetic parameters of the ligand. The actual concentrations as well as contact and dissociation times varied between the ligands depended on the kinetics and affinity of the interaction. The data were fitted to a 1:1 interaction model using the kinetics evaluation software from Biacore.
Measurement: Kd = 0.5312 nM (pChEMBL 9.279999732971191)
Descriptors: MW 298.73, ALogP 3.15, HBA 5, HBD 2, PSA 84.92, QED 0.76
Compound (SMILES): Cc1cc(-c2nnc(N)nc2-c2ccccc2)cc(C)c1O
InChIKey: DSCUJHKNOYFIAC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding Assay: All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes prepared from HEK293 cells transiently transfected with human adenosine A2a receptor or 10 μg of membranes prepared from CHO cells stably transfected with human adenosine A1 receptor. Membranes were incubated in 50 mM Tris-HCl (HEK293-hA2a; pH 7.4) or 20 mM HEPES, 100 mM NaCl, 10 mM MgCl2 (CHO-hA1; pH 7.4) in the presence of varying concentrations of test compound and 1 nM [3H]ZM241385 (HEK293-hA2a) or [3H]DPCPX (CHO-hA1) at 25° C. for 1 h. The assay was then terminated by rapid filtration onto GF/B grade Unifilter plates using a TomTec cell harvester, followed by 5×0.5 ml washes with double distilled H2O. Nonspecific binding was defined in the presence of 1 μM CGS15943 (HEK293-hA2a) or 1 μM DPCPX (CHO-hA1). Bound radioactivity was determined by liquid scintillation counting (Trilux Microbeta® Counter) and inhibition curves were analysed using a four-parameter logistic equation.
Measurement: Ki = 2.09 nM (pChEMBL 8.680000305175781)
Descriptors: MW 292.34, ALogP 3.11, HBA 5, HBD 2, PSA 84.92, QED 0.76
Compound (SMILES): Cc1cc(-c2nnc(N)nc2-c2ccccc2)cc(C)n1
InChIKey: SORFNYWLKDSNNF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of adenosine A2B receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 277.33, ALogP 2.8, HBA 5, HBD 1, PSA 77.58, QED 0.78
Compound (SMILES): Cc1cc(-c2nnc(N)nc2-c2ccc(F)cc2)cc(C)n1
InChIKey: NEYZTILMBRSITP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of adenosine A2B receptor
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 295.32, ALogP 2.94, HBA 5, HBD 1, PSA 77.58, QED 0.79
Compound (SMILES): Cc1cc(-c2nnc(N)nc2-c2ccccc2)cc(C(F)(F)F)n1
InChIKey: NDFNRBWLVZWETQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding Assay: All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes prepared from HEK293 cells transiently transfected with human adenosine A2a receptor or 10 μg of membranes prepared from CHO cells stably transfected with human adenosine A1 receptor. Membranes were incubated in 50 mM Tris-HCl (HEK293-hA2a; pH 7.4) or 20 mM HEPES, 100 mM NaCl, 10 mM MgCl2 (CHO-hA1; pH 7.4) in the presence of varying concentrations of test compound and 1 nM [3H]ZM241385 (HEK293-hA2a) or [3H]DPCPX (CHO-hA1) at 25° C. for 1 h. The assay was then terminated by rapid filtration onto GF/B grade Unifilter plates using a TomTec cell harvester, followed by 5×0.5 ml washes with double distilled H2O. Nonspecific binding was defined in the presence of 1 μM CGS15943 (HEK293-hA2a) or 1 μM DPCPX (CHO-hA1). Bound radioactivity was determined by liquid scintillation counting (Trilux Microbeta® Counter) and inhibition curves were analysed using a four-parameter logistic equation.
Measurement: Ki = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 331.3, ALogP 3.51, HBA 5, HBD 1, PSA 77.58, QED 0.78
Compound (SMILES): Cc1cc(-c2nnc(N)nc2-c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIKey: GIFJFWNMMFGQLP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding Assay: All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes prepared from HEK293 cells transiently transfected with human adenosine A2a receptor or 10 μg of membranes prepared from CHO cells stably transfected with human adenosine A1 receptor. Membranes were incubated in 50 mM Tris-HCl (HEK293-hA2a; pH 7.4) or 20 mM HEPES, 100 mM NaCl, 10 mM MgCl2 (CHO-hA1; pH 7.4) in the presence of varying concentrations of test compound and 1 nM [3H]ZM241385 (HEK293-hA2a) or [3H]DPCPX (CHO-hA1) at 25° C. for 1 h. The assay was then terminated by rapid filtration onto GF/B grade Unifilter plates using a TomTec cell harvester, followed by 5×0.5 ml washes with double distilled H2O. Nonspecific binding was defined in the presence of 1 μM CGS15943 (HEK293-hA2a) or 1 μM DPCPX (CHO-hA1). Bound radioactivity was determined by liquid scintillation counting (Trilux Microbeta® Counter) and inhibition curves were analysed using a four-parameter logistic equation.
Measurement: Ki = 8.51 nM (pChEMBL 8.069999694824219)
Descriptors: MW 349.29, ALogP 3.65, HBA 5, HBD 1, PSA 77.58, QED 0.71
Compound (SMILES): CNC[C@H](C[C@H]1CCCOC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1
InChIKey: GCNDDOJRCKHYLZ-ZXMXYHOLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DABCYL-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate for 60 mins by fluorimetry
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 525.09, ALogP 3.58, HBA 6, HBD 3, PSA 101.16, QED 0.38
Compound (SMILES): COCCCC[C@@](O)(c1cccc(Cl)c1F)[C@@H]1CCCN(C(=O)NC[C@@H](N)CC2CCCCC2)C1
InChIKey: LGZMQYLGIALXSF-VHSZZVNMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DABCYL-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate for 60 mins by fluorimetry
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 512.11, ALogP 5.2, HBA 4, HBD 3, PSA 87.82, QED 0.36
Compound (SMILES): CCOC(=O)N1C2CCC1CC(N1CCC[C@@H](NC(=O)c3ccccc3C)C1)C2
InChIKey: AJSHPFXXSLQSKN-NEYBNPPJSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at human muscarinic M5 receptor by calcium mobilization assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 399.54, ALogP 3.34, HBA 4, HBD 1, PSA 61.88, QED 0.84
Compound (SMILES): CCOC(=O)N1C2CCC1CC(N1CCC[C@@H](NC(=O)c3ccccc3)C1)C2
InChIKey: OHFJWWZZUQRDMV-NEYBNPPJSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at human muscarinic M5 receptor by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.51, ALogP 3.03, HBA 4, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): CCOC(=O)N1[C@@H]2CC[C@H]1C[C@@H](NCCNC(=O)c1ccccc1)C2
InChIKey: UPSHGSHERZLKSV-BJWYYQGGSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor by calcium mobilization assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 345.44, ALogP 2.16, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1.Cl
InChIKey: GPPJWWMREQHLQT-BHQIMSFRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2L receptor
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 427.42, ALogP 4.34, HBA 3, HBD 1, PSA 38.82, QED 0.76
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)/C=C/c1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl
InChIKey: SCGVVJKHPNMMJC-VQHVLOKHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]-AD-5061 from human GST-tagged PPARgamma
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 550.98, ALogP 5.22, HBA 7, HBD 1, PSA 103.82, QED 0.27
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: SPXFAUXQZWJGCJ-ZWKOTPCHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-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 339.44, ALogP 2.51, HBA 3, HBD 0, PSA 64.41, QED 0.83
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccccc1
InChIKey: ZABQVUZXDYHZPO-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-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 257.29, ALogP 0.93, HBA 3, HBD 1, PSA 73.2, QED 0.88
Compound (SMILES): COc1cccc(C(=O)NCC(=O)N2CCC[C@H]2C#N)c1
InChIKey: IQIYWEWUYQHYOE-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-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 287.32, ALogP 0.94, HBA 4, HBD 1, PSA 82.43, QED 0.89
Compound (SMILES): CC(C)CC(=O)NCC(=O)N1CCC[C@H]1C#N
InChIKey: XCXDAEWFUWZUBU-JTQLQIEISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-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 237.3, ALogP 0.66, HBA 3, HBD 1, PSA 73.2, QED 0.78
Compound (SMILES): CCCCCCCCCCCCCS/C=C/[C@H](CO)NC(=O)CCCCCCC
InChIKey: NYZFADNSXWSJDZ-PPEFQKSUSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of aCDase using RBM14C12 as substrate after 1 hr by HPLC-FD analysis
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 427.74, ALogP 7.38, HBA 3, HBD 2, PSA 49.33, QED 0.18
Compound (SMILES): Cc1cccc(-n2nccc2-c2ccc3ncn(C)c(=O)c3c2)n1
InChIKey: OWIYYKSTVQMPLM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 in mouse NIH/3T3 cells by smad binding element reporter based assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 317.35, ALogP 2.49, HBA 6, HBD 0, PSA 65.6, QED 0.57
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: KPWSJANDNDDRMB-QAQDUYKDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 427.42, ALogP 4.34, HBA 3, HBD 1, PSA 38.82, QED 0.76
Compound (SMILES): Cc1cc(C)cc(Nc2cc(C)nc3nc(C(F)(F)F)nn23)c1
InChIKey: OINUBRUVZASSAQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.31, ALogP 3.81, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): CCn1nc(-c2ccc(C(=O)OC)cc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: MFSAGTMHCKNNCQ-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 341.33, ALogP 0.31, HBA 9, HBD 0, PSA 108.97, QED 0.63
Compound (SMILES): COc1ccc(-c2nc(N3CCN(C(=O)C4CCCCC4)CC3)c3c4c(sc3n2)CCCC4)cc1
InChIKey: CLJWLZOKIOKORQ-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 490.67, ALogP 5.47, HBA 6, HBD 0, PSA 58.56, QED 0.49
Compound (SMILES): CCOc1ccccc1CN1CCc2nc3cc(C(C)(C)C)nn3c(O)c2C1
InChIKey: COULAVLDMWPPTB-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 380.49, ALogP 3.69, HBA 6, HBD 1, PSA 62.89, QED 0.75
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cc2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)n2n1
InChIKey: BOJAXOHWYZMMKZ-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 519.98, ALogP 5.52, HBA 6, HBD 1, PSA 62.53, QED 0.38
Compound (SMILES): Cc1sc(NC(=O)c2ccccc2)c(C(c2cccs2)N2CCN(c3ccccc3)CC2)c1C
InChIKey: LOZZMOMMUQKBDU-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 487.69, ALogP 6.59, HBA 5, HBD 1, PSA 35.58, QED 0.33
Compound (SMILES): Cc1sc(NC(=O)c2ccco2)c(C(c2cccnc2)N2CCC(Cc3ccccc3)CC2)c1C
InChIKey: QYUQRGXIYNUYLQ-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 485.65, ALogP 6.65, HBA 5, HBD 1, PSA 58.37, QED 0.32
Compound (SMILES): CCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(OC(=O)c3cc(OC)c(OC)c(OC)c3)cc12
InChIKey: NLYAJWBXKKMDFW-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 489.52, ALogP 5.36, HBA 8, HBD 0, PSA 85.22, QED 0.24
Compound (SMILES): COc1cc(C(=O)Nc2nc3c(cc4c5c(cccc53)CC4)s2)cc(OC)c1OC
InChIKey: FXAACWMPVQEXMR-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.49, ALogP 4.83, HBA 6, HBD 1, PSA 69.68, QED 0.5
Compound (SMILES): Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)CCc3ccccc3)cc2)n1
InChIKey: ZPWUTBCALSFPJQ-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.51, ALogP 4.7, HBA 5, HBD 2, PSA 70.15, QED 0.6
Compound (SMILES): O=C(NCC(c1ccsc1)N1CCCCCC1)c1ccc(C(F)(F)F)cc1
InChIKey: HJNQYIKLYITOGQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 396.48, ALogP 5.11, HBA 3, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): COc1ccc(-c2cc3c(SCC(=O)Nc4cc(C(F)(F)F)ccc4Cl)nccn3n2)cc1
InChIKey: CHKCMNYNCPRLNW-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 492.91, ALogP 5.81, HBA 6, HBD 1, PSA 68.52, QED 0.34
Compound (SMILES): Cc1ccc(-c2cc3c(SCC(=O)Nc4cc(C(F)(F)F)ccc4Cl)nccn3n2)cc1
InChIKey: HKNNPGWJKJDXCN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 476.91, ALogP 6.11, HBA 5, HBD 1, PSA 59.29, QED 0.35
Compound (SMILES): Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2)n(-c2nc(-c3ccc4c(c3)OCO4)cs2)n1
InChIKey: ZGEHZPOONRJVHB-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 472.45, ALogP 5.3, HBA 7, HBD 1, PSA 78.27, QED 0.44
Compound (SMILES): CCN(CC)CCNc1ncnc2c1[nH]c1ccc(Cl)cc12
InChIKey: YZZGEZJZTYYZGG-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 317.82, ALogP 3.52, HBA 4, HBD 2, PSA 56.84, QED 0.73
Compound (SMILES): CN1CCN(c2ncnc3c2[nH]c2ccc(Cl)cc23)CC1
InChIKey: YVFMXQOVHCJUFX-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 301.78, ALogP 2.52, HBA 4, HBD 1, PSA 48.05, QED 0.75
Compound (SMILES): CC1(c2ccccc2)Nc2ccccc2-c2nc3ccccc3n21
InChIKey: LQFKPVQRHTZUFB-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 311.39, ALogP 4.85, HBA 3, HBD 1, PSA 29.85, QED 0.54
Compound (SMILES): COc1ccc(CCN2C(=O)c3[nH]nc(-c4cc(Cl)c(C)cc4O)c3C2c2ccccc2F)cc1
InChIKey: VPVZJFQMADAAFG-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 491.95, ALogP 5.68, HBA 4, HBD 2, PSA 78.45, QED 0.36
Compound (SMILES): COc1cccc(C2(C)Nc3ccccc3-c3nc4ccccc4n32)c1
InChIKey: GOFKBYMLZNXKGI-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 341.41, ALogP 4.86, HBA 4, HBD 1, PSA 39.08, QED 0.57
Compound (SMILES): N#Cc1nc(Cc2cccc3ccccc23)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: LGNBLZYJZBTMFO-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 484.6, ALogP 6.2, HBA 5, HBD 0, PSA 56.3, QED 0.29
Compound (SMILES): CC(C)CNC(=O)c1c(N)n(CCc2ccccc2F)c2nc3ccccc3nc12
InChIKey: IJOORSDTADHPIO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 405.48, ALogP 3.93, HBA 5, HBD 2, PSA 85.83, QED 0.51
Compound (SMILES): O=C(NNc1cc(N2CCCC2)nc(N2CCCC2)n1)c1ccccc1
InChIKey: SBIMKWJCWBQRSQ-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.44, ALogP 2.43, HBA 6, HBD 2, PSA 73.39, QED 0.81
Compound (SMILES): CC(C)(C)CC(C)(C)NCC(O)COc1ccc(Cl)cc1Cl
InChIKey: LGSFGFSFIHSWAC-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 348.31, ALogP 4.54, HBA 3, HBD 2, PSA 41.49, QED 0.76
Compound (SMILES): Cc1cccc(-n2ncc3c(O)nc(-n4nc(C)cc4NC(=O)c4cc5ccccc5o4)nc32)c1
InChIKey: DGDUVGYPWBZNBG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 465.47, ALogP 4.32, HBA 9, HBD 2, PSA 123.89, QED 0.4
Compound (SMILES): Nc1ccn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: UHDGCWIWMRVCDJ-ZRTZXPPTSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 > 11944 nM (pChEMBL 4.922999858856201)
Descriptors: MW 243.22, ALogP -2.56, HBA 8, HBD 4, PSA 130.83, QED 0.45
Compound (SMILES): COC(=O)c1ccc(Cl)c2c1C1C=CCC1C(c1cccc3ccccc13)N2
InChIKey: HWGSLBXHTZZQOT-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 389.88, ALogP 6.11, HBA 3, HBD 1, PSA 38.33, QED 0.42
Compound (SMILES): COc1ccc(C2c3ccc4ccccc4c3Oc3ncn(CCCn4ccnc4)c(=N)c32)cc1OC
InChIKey: CRBJTYVJVJERPH-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 493.57, ALogP 5.11, HBA 8, HBD 1, PSA 87.18, QED 0.33
Compound (SMILES): CN(N=O)C1=C(NC2CCCCC2)C(=O)c2ccccc2C1=O
InChIKey: QKVXPISYSQXMSA-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 313.36, ALogP 2.81, HBA 5, HBD 1, PSA 78.84, QED 0.68
Compound (SMILES): COc1[nH]c2ccc(F)cc2c1C(=O)OCC1CCN(CCNS(C)(=O)=O)CC1.NS(=O)(=O)O
InChIKey: VQJFDBXITIOGJM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 524.59
Compound (SMILES): CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2cc3c(cc2s1)OCCO3.Cl
InChIKey: GSEXHSHXNSWCKT-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 544.7, ALogP 3.84, HBA 8, HBD 0, PSA 92.28, QED 0.45
Compound (SMILES): O=C([O-])CN(CCO)CCN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+]
InChIKey: WHNXAQZPEBNFBC-UHFFFAOYSA-K
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 278.26, ALogP -2.16, HBA 6, HBD 4, PSA 138.61, QED 0.33
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)ccc1[O-].[Na+].[Na+]
InChIKey: DIKPXHUJZBKYHQ-UHFFFAOYSA-L
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 340.27, ALogP 1.75, HBA 8, HBD 2, PSA 160.88, QED 0.63
Compound (SMILES): C[C@@H]1c2ccccc2Cn2cc3c(c21)C(=O)c1cccc(O[P@@](=O)([O-])OCc2ccccc2)c1C3=O.[Na+]
InChIKey: PSOVPQYKBDYKJN-UNTBIKODSA-M
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 499.46, ALogP 5.47, HBA 6, HBD 1, PSA 94.83, QED 0.32
Compound (SMILES): O=S(=O)([O-])c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)[O-])cc2c1.[Na+].[Na+]
InChIKey: LNXMADNIUWFTPP-UHFFFAOYSA-L
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 474.86, ALogP 3.52, HBA 9, HBD 5, PSA 194.15, QED 0.28
Compound (SMILES): CC(C)(O)c1nc(-c2cccc3c2N(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)Cc2ccc(C(F)(F)F)nc2N3)no1
InChIKey: WQQNCCUPGPFWOI-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 615.51, ALogP 5.73, HBA 9, HBD 2, PSA 130.68, QED 0.27
Compound (SMILES): CCN(CC)CC.S=C(S)Nc1ccccc1
InChIKey: UUSCFBLCKYXMEM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2, isoform A (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9VTU8
Assay: Inhibition of Drosophila melanogaster recombinant carbonic anhydrase-2 expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 169.27, ALogP 2.31, HBA 1, HBD 2, PSA 12.03, QED 0.49
Compound (SMILES): S=C([S-])NN1CCOCC1.[K+]
InChIKey: BAUKDOWGIXJRLA-UHFFFAOYSA-M
Target: Carbonic anhydrase 2, isoform A (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9VTU8
Assay: Inhibition of Drosophila melanogaster recombinant carbonic anhydrase-2 expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 178.28, ALogP 0.04, HBA 3, HBD 2, PSA 24.5, QED 0.44
Compound (SMILES): CN1CCN(NC(=S)[S-])CC1.[K+]
InChIKey: WYIPUCNJSBMGKJ-UHFFFAOYSA-M
Target: Carbonic anhydrase 2, isoform A (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9VTU8
Assay: Inhibition of Drosophila melanogaster recombinant carbonic anhydrase-2 expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 191.32, ALogP -0.05, HBA 3, HBD 2, PSA 18.51, QED 0.45
Compound (SMILES): CCC(C)NC(=S)[S-].[K+]
InChIKey: BDQTWKJZSWNKAL-UHFFFAOYSA-M
Target: Carbonic anhydrase 2, isoform A (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9VTU8
Assay: Inhibition of Drosophila melanogaster recombinant carbonic anhydrase-2 expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 149.28, ALogP 1.59, HBA 1, HBD 2, PSA 12.03, QED 0.46