lovingscience/chembl-v37-raw-activities huggingface dataset:
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: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 > 100000 nM (pChEMBL 4)
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: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
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: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 474.86, ALogP 3.52, HBA 9, HBD 5, PSA 194.15, QED 0.28
Compound (SMILES): N=C(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: DWZCDSLYZDTWQH-JCUPRAGWSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Displacement of fluorescent-ARC-583/ARC-1042/ARC-1059 from His6-tagged recombinant human p70S6K by fluorescence anisotropy assay
Measurement: Kd < 1 nM (pChEMBL 9)
Descriptors: MW 1301.6
Compound (SMILES): CCOc1cc2nccc(Oc3cnc(CC(=O)Nc4n[nH]c(CC)c4C)c(OC)c3)c2cc1OC
InChIKey: LQNNUQKZSZVOBC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 8600 nM (pChEMBL 5.065999984741211)
Descriptors: MW 491.55, ALogP 4.61, HBA 8, HBD 2, PSA 120.48, QED 0.33
Compound (SMILES): O=C(O)c1cccc(Nc2ccc([N+](=O)[O-])c3ccccc23)c1
InChIKey: ZLIDMWNTWSBTSM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Binding affinity to SGK1 by fluorescence anisotropy assay
Measurement: Kd = 28 nM (pChEMBL 7.550000190734863)
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: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Displacement of fluorescent-ARC-583/ARC-1042/ARC-1059 from His6-tagged recombinant human PKG1alpha by fluorescence anisotropy assay
Measurement: Kd = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 986.3, ALogP 0.54, HBA 12, HBD 12, PSA 362.82, QED 0.03
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: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
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: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Displacement of fluorescein-labeled phosphotyrosine-peptide derived from the interleukin-6 receptor subunit gp130 from the STAT3 after 15 mins by fluorescent polarization assay
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 678.76, ALogP 6.37, HBA 7, HBD 2, PSA 141.52, QED 0.15
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 MC116 cells using MSEG as substrate by Dixon-plot analysis
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
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 MC116 cells using MSEG as substrate by Dixon-plot analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
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; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H] epibatidine from rat alpha4beta4 nAChR by beta scintillation counting
Measurement: Ki = 82.6 nM (pChEMBL 7.079999923706055)
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; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H] epibatidine from rat alpha4beta4 nAChR by beta scintillation counting
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
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; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H] epibatidine from rat alpha4beta4 nAChR by beta scintillation counting
Measurement: Ki = 441 nM (pChEMBL 6.360000133514404)
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; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H] epibatidine from rat alpha4beta4 nAChR by beta scintillation counting
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
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; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H] epibatidine from rat alpha4beta4 nAChR by beta scintillation counting
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
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; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H] epibatidine from rat alpha4beta4 nAChR by beta scintillation counting
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
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; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H] epibatidine from rat alpha4beta4 nAChR by beta scintillation counting
Measurement: Ki = 551 nM (pChEMBL 6.260000228881836)
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; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H] epibatidine from rat alpha4beta4 nAChR by beta scintillation counting
Measurement: Ki = 50.2 nM (pChEMBL 7.300000190734863)
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; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H] epibatidine from rat alpha4beta4 nAChR by beta scintillation counting
Measurement: Ki = 96.5 nM (pChEMBL 7.010000228881836)
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; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 260.34, ALogP 1.34, HBA 4, HBD 2, PSA 54.38, QED 0.6
Compound (SMILES): Nc1nnc(-c2ccc(O)c(Cl)c2)c(-c2ccccc2)n1
InChIKey: ZHUZHTHIEMXLRA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor (unknown origin)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
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)n1
InChIKey: SORFNYWLKDSNNF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
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 = 55 nM (pChEMBL 7.260000228881836)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in HEK293T cells by radioligand competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.32, ALogP 2.94, HBA 5, HBD 1, PSA 77.58, QED 0.79
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to human dopamine D1 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 427.42, ALogP 4.34, HBA 3, HBD 1, PSA 38.82, QED 0.76
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: KPWSJANDNDDRMB-QAQDUYKDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5HT2A receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
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: 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 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: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
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 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 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: 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 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: 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 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: 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 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: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
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: 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 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: 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 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: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
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 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 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: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
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: 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 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: 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 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 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 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: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
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: 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 465.47, ALogP 4.32, HBA 9, HBD 2, PSA 123.89, QED 0.4
Compound (SMILES): COC(=O)c1ccc(Cl)c2c1C1C=CCC1C(c1cccc3ccccc13)N2
InChIKey: HWGSLBXHTZZQOT-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 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: 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 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: 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 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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 524.59
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: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
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: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 7521 nM (pChEMBL 5.119999885559082)
Descriptors: MW 474.86, ALogP 3.52, HBA 9, HBD 5, PSA 194.15, QED 0.28
Compound (SMILES): N=C(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: DWZCDSLYZDTWQH-JCUPRAGWSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Displacement of fluorescent-ARC-583/ARC-1042/ARC-1059 from His6-tagged recombinant human p70S6K by fluorescence anisotropy assay
Measurement: IC50 = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1301.6
Compound (SMILES): CCOc1cc2nccc(Oc3cnc(CC(=O)Nc4n[nH]c(CC)c4C)c(OC)c3)c2cc1OC
InChIKey: LQNNUQKZSZVOBC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 8600 nM (pChEMBL 5.065999984741211)
Descriptors: MW 491.55, ALogP 4.61, HBA 8, HBD 2, PSA 120.48, QED 0.33
Compound (SMILES): O=C(O)c1cccc(Nc2ccc([N+](=O)[O-])c3ccccc23)c1
InChIKey: ZLIDMWNTWSBTSM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-R1881 from androgen receptor (unknown origin) expressed in human HeLa cells harboring AR3A-PSA-(ARE)4-Luc13 incubated for 2 hrs by scintillation counting
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 308.29, ALogP 4.19, HBA 4, HBD 2, PSA 92.47, QED 0.56
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: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Displacement of fluorescent-ARC-583/ARC-1042/ARC-1059 from His6-tagged recombinant human PKG1alpha by fluorescence anisotropy assay
Measurement: IC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 986.3, ALogP 0.54, HBA 12, HBD 12, PSA 362.82, QED 0.03
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: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Compound was evaluated for inhibition of human ABCB11 in an in vitro assay with cellular components measured by filtration, liquid scintillation counting
Measurement: AC50 = 5900 nM (pChEMBL 5.230000019073486)
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: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Displacement of radioligand from the STAT1 after 15 mins by fluorescent polarization assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 678.76, ALogP 6.37, HBA 7, HBD 2, PSA 141.52, QED 0.15
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 SU-DHL-1 cells using MSEG as substrate by Dixon-plot analysis
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
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 SU-DHL-1 cells using MSEG as substrate by Dixon-plot analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in SH-EP1 cells assessed as 86Rb+ ion efflux after 9.5 mins by flip-plate technique
Measurement: EC50 = 10.2 nM (pChEMBL 7.989999771118164)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in SH-EP1 cells assessed as 86Rb+ ion efflux after 9.5 mins by flip-plate technique
Measurement: EC50 = 34.6 nM (pChEMBL 7.460000038146973)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in SH-EP1 cells assessed as 86Rb+ ion efflux after 9.5 mins by flip-plate technique
Measurement: EC50 = 15.7 nM (pChEMBL 7.800000190734863)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in SH-EP1 cells assessed as 86Rb+ ion efflux after 9.5 mins by flip-plate technique
Measurement: EC50 = 18.2 nM (pChEMBL 7.739999771118164)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in SH-EP1 cells assessed as 86Rb+ ion efflux after 9.5 mins by flip-plate technique
Measurement: EC50 = 23.3 nM (pChEMBL 7.630000114440918)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in SH-EP1 cells assessed as 86Rb+ ion efflux after 9.5 mins by flip-plate technique
Measurement: EC50 = 44.4 nM (pChEMBL 7.349999904632568)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in SH-EP1 cells assessed as 86Rb+ ion efflux after 9.5 mins by flip-plate technique
Measurement: EC50 = 48.9 nM (pChEMBL 7.309999942779541)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in SH-EP1 cells assessed as 86Rb+ ion efflux after 9.5 mins by flip-plate technique
Measurement: EC50 = 17.5 nM (pChEMBL 7.760000228881836)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in SH-EP1 cells assessed as 86Rb+ ion efflux after 9.5 mins by flip-plate technique
Measurement: EC50 = 43.1 nM (pChEMBL 7.369999885559082)
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; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 260.34, ALogP 1.34, HBA 4, HBD 2, PSA 54.38, QED 0.6
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: 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 = 0.145 nM (pChEMBL 9.84000015258789)
Descriptors: MW 298.73, ALogP 3.15, HBA 5, HBD 2, PSA 84.92, QED 0.76
Compound (SMILES): Cc1cc(-c2nnc(N)nc2-c2ccc(F)cc2)cc(C)n1
InChIKey: NEYZTILMBRSITP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor expressed in HEK293T cells by radioligand competition binding assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 295.32, ALogP 2.94, HBA 5, HBD 1, PSA 77.58, QED 0.79
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(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to human dopamine D5 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 427.42, ALogP 4.34, HBA 3, HBD 1, PSA 38.82, QED 0.76
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: Agonist activity at human dopamine D2 short receptor transiently expressed in HEK293 cells co-expressing Galphai2 after 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 112.2 nM (pChEMBL 6.949999809265137)
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: 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 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: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
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: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 6745 nM (pChEMBL 5.170000076293945)
Descriptors: MW 401.51, ALogP 4.7, HBA 5, HBD 2, PSA 70.15, QED 0.6