lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Br.C/C=C/C=C/C1=NCCc2cc(OCCC)ccc21
InChIKey: ZNRJFBICJDASOJ-WJXKTOMQSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 5553 nM (pChEMBL 5.25)
Descriptors: MW 255.36, ALogP 3.95, HBA 2, HBD 0, PSA 21.59, QED 0.73
Compound (SMILES): Cc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1.Cl
InChIKey: YPMIMCWABMFCKU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Binding affinity to Escherichia coli DHFR at 500 uM using spyro orange reporter dye by differential scanning fluorimetry
Measurement: Kd = 9320 nM (pChEMBL 5.03000020980835)
Descriptors: MW 231.3, ALogP 1.18, HBA 5, HBD 2, PSA 80, QED 0.76
Compound (SMILES): CCCN(CCC)CCCNc1ccc(C(=O)Nc2ccc(OCC)cc2)cc1[N+](=O)[O-]
InChIKey: ZGWYLTZVDIYZGX-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 6343 nM (pChEMBL 5.199999809265137)
Descriptors: MW 442.56, ALogP 5.17, HBA 6, HBD 2, PSA 96.74, QED 0.24
Compound (SMILES): O=C(NCC1CCCCC1)c1cc(=O)c2ccccc2o1
InChIKey: ZNVNVRHEGZKDAE-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.34, ALogP 3.1, HBA 3, HBD 1, PSA 59.31, QED 0.94
Compound (SMILES): CCc1c(CCNCCCCCCNCCc2ccc(Br)cc2)ccc(OC)c1OC.Cl
InChIKey: ZNVVPQRHDZHILB-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 6223 nM (pChEMBL 5.210000038146973)
Descriptors: MW 491.51, ALogP 5.55, HBA 4, HBD 2, PSA 42.52, QED 0.3
Compound (SMILES): Br.N=c1n(CCN2CCCCC2)c2ccccc2n1CC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: YIHQJEHHUYYBOY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 407.47, ALogP 3.2, HBA 7, HBD 1, PSA 97.16, QED 0.37
Compound (SMILES): O=C(Nc1cccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccccc3)n2)c1)c1c(F)cccc1F
InChIKey: YIMMXPCRCPUBNP-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK1.   (Class of assay: confirmatory) 
Measurement: IC50  39 nM (pChEMBL 7.408999919891357)
Descriptors: MW 519.52, ALogP 6.13, HBA 7, HBD 2, PSA 97.1, QED 0.27
Compound (SMILES): CN(C)CCNCc1ccc(-c2ccc3c(Nc4ccc(Oc5ccccc5)cc4)ccnc3c2)o1
InChIKey: YRCHJGHKMSBRSK-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK1.   (Class of assay: confirmatory) 
Measurement: IC50  681 nM (pChEMBL 6.166999816894531)
Descriptors: MW 478.6, ALogP 6.68, HBA 6, HBD 2, PSA 62.56, QED 0.22
Compound (SMILES): COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)c4ccc(Cl)c(Cl)c4)CC3)c2c1
InChIKey: ZIAFPPWSTNBKDA-QHCPKHFHSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 474.39, ALogP 4.48, HBA 5, HBD 2, PSA 74.69, QED 0.55
Compound (SMILES): COc1cccc(OC)c1CN1CCC(N(C)CCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)CC1
InChIKey: YJUFOERKOWPFDX-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 684.97, ALogP 8.71, HBA 7, HBD 1, PSA 66.51, QED 0.13
Compound (SMILES): COc1ccc(C2=[N+]([O-])c3ccccc3C2=O)cc1
InChIKey: ZPCJCVQIWZJBSH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in bacterial expression system using L-Tryptophan as substrate after 25 mins in absence of GSH and presence of tween20 by fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 253.26, ALogP 2.52, HBA 3, HBD 0, PSA 52.37, QED 0.61
Compound (SMILES): CC(C)(CNC(=O)[C@@H]1CCCCN1)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccncc2)[nH]1.Cl
InChIKey: ZPDPCYLCOREWFF-FERBBOLQSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK1.   (Class of assay: confirmatory) 
Measurement: IC50  192 nM (pChEMBL 6.7170000076293945)
Descriptors: MW 453.97, ALogP 4.03, HBA 5, HBD 4, PSA 102.93, QED 0.45
Compound (SMILES): CC(C)(CNC(=O)[C@H]1CCCCN1)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccncc2)[nH]1.Cl
InChIKey: ZPDPCYLCOREWFF-GMUIIQOCSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK1.   (Class of assay: confirmatory) 
Measurement: IC50  164 nM (pChEMBL 6.784999847412109)
Descriptors: MW 453.97, ALogP 4.03, HBA 5, HBD 4, PSA 102.93, QED 0.45
Compound (SMILES): CC1CCCN(C(=O)C(C)Nc2cc(Cl)ccc2N2CCOCC2)C1
InChIKey: ZIXQOZABHRGIPJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 365.91, ALogP 3.24, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(Br)s1
InChIKey: ZJNFOQABHVJICF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.26, ALogP 4.28, HBA 5, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): CCN(Cc1ccccc1)C1CCN(Cc2cc(Br)ccc2O)CC1.O=C(O)C(=O)O
InChIKey: ZXCVEHRYSFGRQC-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 403.36, ALogP 4.64, HBA 3, HBD 1, PSA 26.71, QED 0.76
Compound (SMILES): CC1(C)CC(NCCCCCCCOc2ccc(OCc3ccccc3)cc2)CC(C)(C)N1.Cl
InChIKey: ZYFYSDYXOUXJEA-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 6158 nM (pChEMBL 5.210000038146973)
Descriptors: MW 452.68, ALogP 6.49, HBA 4, HBD 2, PSA 42.52, QED 0.34
Compound (SMILES): CN(C)Cc1ccc(-c2ccc(NC(=O)c3ccc4c(=O)n(Cc5ccccc5)cnc4c3)cc2)cc1
InChIKey: ZYKNCGPXKXWWJE-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 3245 nM (pChEMBL 5.489999771118164)
Descriptors: MW 488.59, ALogP 5.43, HBA 5, HBD 1, PSA 67.23, QED 0.33
Compound (SMILES): CNCC(C)(C)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccncc2)[nH]1.Cl
InChIKey: ZYPIPZOHOIDFJM-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK1.   (Class of assay: confirmatory) 
Measurement: IC50  49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 356.86, ALogP 3.99, HBA 4, HBD 3, PSA 73.83, QED 0.65
Compound (SMILES): O=C(O)C(=O)O.Oc1ccccc1CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: ZSNKLBYLHAIGRU-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 358.49, ALogP 4.3, HBA 3, HBD 1, PSA 26.71, QED 0.74
Compound (SMILES): CC(C)(C)c1cc(NC2CC2)nc(-c2ccccn2)n1
InChIKey: ZYRCYJPPERPRHT-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.36, ALogP 3.41, HBA 4, HBD 1, PSA 50.7, QED 0.93
Compound (SMILES): N#Cc1c(N2CCN(c3ccc(F)cc3)CC2)nc(N)c2c(N)nc3c(c12)CC(=O)N3C1CC1
InChIKey: ZYZBQHFKIGYZKL-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 458.5, ALogP 2.18, HBA 8, HBD 2, PSA 128.4, QED 0.61
Compound (SMILES): CN(C)c1ccc(C=Cc2ccc3ccccc3n2)c(Cl)c1
InChIKey: ZTDMQWKGKQMZIS-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 1327 nM (pChEMBL 5.880000114440918)
Descriptors: MW 308.81, ALogP 5.12, HBA 2, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): Cc1ccc(-c2nc3cc(NC(=O)c4ccc([N+](=O)[O-])o4)ccc3o2)cc1Cl
InChIKey: ZTFWQEQSUDLAFK-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 397.77, ALogP 5.21, HBA 6, HBD 1, PSA 111.41, QED 0.37
Compound (SMILES): COc1cc(Nc2ccnc3ccc(C(F)(F)F)cc23)cc(OC)c1OC
InChIKey: ZUNCPEIOPMEIGV-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to human wild type partial length GAK (G13 to Y338 residues) expressed in bacterial expression system by KinomeScan method
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 378.35, ALogP 5.02, HBA 5, HBD 1, PSA 52.61, QED 0.68
Compound (SMILES): Cc1nc2c(Nc3nc(-c4ccncc4)cs3)ncnc2n1-c1ccccc1Cl
InChIKey: ZUPZMCCOELAZMR-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 4301 nM (pChEMBL 5.369999885559082)
Descriptors: MW 419.9, ALogP 5.04, HBA 8, HBD 1, PSA 81.41, QED 0.44
Compound (SMILES): CCC1(C)CC(CCNCc2ccccc2O)(c2ccccc2OC)CCO1
InChIKey: ZURXJQRDJNACHN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of kappa-opioid receptor (unknown origin) by [35S]-GTPgammaS binding assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 383.53, ALogP 4.8, HBA 4, HBD 2, PSA 50.72, QED 0.64
Compound (SMILES): Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1-c1ccc(Cl)cc1
InChIKey: ZUYRUNKZVZVHHE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 319.19, ALogP 4.45, HBA 2, HBD 1, PSA 37.79, QED 0.74
Compound (SMILES): Oc1cccc(Nc2nc(NCc3ccccc3)c3ccccc3n2)c1
InChIKey: ZVTKMDHONJEYCY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate by fluorometry
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 342.4, ALogP 4.69, HBA 5, HBD 3, PSA 70.07, QED 0.49
Compound (SMILES): Cl.N=c1n(CCN2CCCCC2)c2ccccc2n1CC(O)c1ccc(Cl)c(Cl)c1
InChIKey: ZVWYHVSZQIOUIZ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 433.38, ALogP 4.45, HBA 5, HBD 2, PSA 57.18, QED 0.6
Compound (SMILES): CCOc1cc(Cl)c(C(C)NC(=O)c2cccc(OC)c2)cc1OCC
InChIKey: ZWACZQHGJUMQPG-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 377.87, ALogP 4.64, HBA 4, HBD 1, PSA 56.79, QED 0.73
Compound (SMILES): Nc1nc(N)c2c(ccc3c2ccn3Cc2ccccc2)n1
InChIKey: ZWFDKDJACHDCTD-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 289.34, ALogP 2.8, HBA 5, HBD 2, PSA 82.75, QED 0.59
Compound (SMILES): COc1cc(NC(C)CCCN)c2nccc(C)c2c1Oc1ccc(F)cc1
InChIKey: PUTKXMDXVJKFKD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as conversion of kynuramine to 4-hydroxyquinoline preincubated for 15 mins by fluorimetric assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 383.47, ALogP 5.02, HBA 5, HBD 2, PSA 69.4, QED 0.57
Compound (SMILES): C[C@H]1CO[C@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
InChIKey: PUVVRSXPYYFNAP-BBRMVZONSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley albino rat spleen microsomes assessed as reduction in bilirubin formation using hemin as substrate after 60 mins in presence of NADPH by biliverdin reductase enzyme coupled spectrophotometric assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 306.79, ALogP 3.3, HBA 4, HBD 0, PSA 36.28, QED 0.85
Compound (SMILES): COc1cc(NC(C)CCCN)c2nccc(C)c2c1Oc1ccc(Cl)c(Cl)c1
InChIKey: UEFVAUCKVCFRDW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as conversion of kynuramine to 4-hydroxyquinoline preincubated for 15 mins by fluorimetric assay
Measurement: IC50 = 6260 nM (pChEMBL 5.199999809265137)
Descriptors: MW 434.37, ALogP 6.19, HBA 5, HBD 2, PSA 69.4, QED 0.44
Compound (SMILES): COc1cc(NC(C)CCCN)c2nccc(C)c2c1Oc1ccc(Cl)cc1Cl
InChIKey: XKRYLFKHIRRIPM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as conversion of kynuramine to 4-hydroxyquinoline preincubated for 15 mins by fluorimetric assay
Measurement: IC50 = 7530 nM (pChEMBL 5.119999885559082)
Descriptors: MW 434.37, ALogP 6.19, HBA 5, HBD 2, PSA 69.4, QED 0.44
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Nc2ccccc2)cc1
InChIKey: GRJDAVAWSPBJTJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant N-terminal His-tagged HGFA (unknown origin) expressed in baculovirus-infected Sf9 cells incubated for 30 mins prior to cromogenic substrate addition by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 254.29, ALogP 2.24, HBA 2, HBD 4, PSA 91, QED 0.5
Compound (SMILES): COc1ccc(Nc2ncc3c(-c4cccc(NC(=O)Cc5cccc(O)c5)c4)c[nH]c3n2)cc1OC
InChIKey: DNHYGGSDCRRLLQ-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK1.   (Class of assay: confirmatory) 
Measurement: IC50  312 nM (pChEMBL 6.50600004196167)
Descriptors: MW 495.54, ALogP 5.27, HBA 7, HBD 4, PSA 121.39, QED 0.23
Compound (SMILES): Cl.N=c1n(CCN2CCCC2)c2ccccc2n1CC(O)c1ccc(Cl)c(Cl)c1
InChIKey: IGOWUQXDPVTDKM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.36, ALogP 4.06, HBA 5, HBD 2, PSA 57.18, QED 0.63
Compound (SMILES): COc1cc(F)c2ncc(C#N)c(CCN3CCC(NCc4ccc5c(c4)OCCO5)CC3)c2c1.Cl
InChIKey: IMXHONGQIJILET-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 476.55, ALogP 3.82, HBA 7, HBD 1, PSA 79.64, QED 0.56
Compound (SMILES): Br.CCn1c2c(c(=N)c3ccccc31)CCC2
InChIKey: STIZIGPVAFMDGR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 212.3, ALogP 2.63, HBA 2, HBD 1, PSA 28.78, QED 0.75
Compound (SMILES): Nc1c(Cl)cc(C(O)CNCCCCCOCCCc2ccc(O)c3ncccc23)cc1Cl.O=C(O)/C=C/C(=O)O
InChIKey: DBZOJXLJDPOLCX-WLHGVMLRSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 9149 nM (pChEMBL 5.039999961853027)
Descriptors: MW 492.45, ALogP 5.27, HBA 6, HBD 4, PSA 100.63, QED 0.19
Compound (SMILES): CC(C)N1CCN(CCCNc2c3ccccc3nc3ccccc23)CC1.Cl
InChIKey: DCZBXQLQSQZDMH-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 4563 nM (pChEMBL 5.340000152587891)
Descriptors: MW 362.52, ALogP 4.22, HBA 4, HBD 1, PSA 31.4, QED 0.53
Compound (SMILES): CC(C)(CNC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccncc2)[nH]1.Cl
InChIKey: DEHNTZQYFQELLH-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK1.   (Class of assay: confirmatory) 
Measurement: IC50  347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 578.54, ALogP 6.46, HBA 5, HBD 3, PSA 94.14, QED 0.22
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCOCC4)cc13)N(CC(F)(F)F)S(=O)(=O)CC2
InChIKey: GLEZETRPRUIAGJ-AHKZPQOWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SHSY5Y cells assessed as inhibition of amyloid beta-40
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 622.71, ALogP 3.39, HBA 7, HBD 3, PSA 112.9, QED 0.32
Compound (SMILES): Cl.c1ccc2c(NCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: JJBPQPJPUDMPQL-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 478.68, ALogP 7.63, HBA 4, HBD 2, PSA 49.84, QED 0.24
Compound (SMILES): CC(C)=CCN1CCC(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)CC1
InChIKey: GNNLGOQVCVIUDI-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 388.52, ALogP 4.85, HBA 3, HBD 2, PSA 61.02, QED 0.61
Compound (SMILES): Cc1ccc(C)c(Cn2c(N3CCC(C(=O)NCc4cccs4)CC3)nc3ccccc32)c1
InChIKey: FVPGDNMUJUZFSC-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 458.63, ALogP 5.3, HBA 5, HBD 1, PSA 50.16, QED 0.43
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC(C)(C)CCCC(C)C)cc13)N(C)S(=O)(=O)C2
InChIKey: GPAVTBALSLYNRZ-LMSSTIIKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SHSY5Y cells assessed as inhibition of amyloid beta-40
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 582.81, ALogP 4.84, HBA 6, HBD 3, PSA 103.67, QED 0.27
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(N/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)cc1
InChIKey: FWHUCAQWPMDVHL-QJOMJCCJSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK4.   (Class of assay: confirmatory) 
Measurement: IC50  73 nM (pChEMBL 7.13700008392334)
Descriptors: MW 601.56, ALogP 5.44, HBA 6, HBD 3, PSA 107.61, QED 0.25
Compound (SMILES): COc1ccc2nc(-c3cc(-c4ccc(NC(C)=O)cc4)cnc3N)[nH]c2c1
InChIKey: BPYZSSUWXZODEY-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK1.   (Class of assay: confirmatory) 
Measurement: IC50  501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 373.42, ALogP 3.84, HBA 5, HBD 3, PSA 105.92, QED 0.5
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1
InChIKey: CLEJNLVRUMTEIS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 487.63, ALogP 4.92, HBA 6, HBD 2, PSA 79.26, QED 0.33
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccc(CN)cc4)c3c2)c1
InChIKey: HEHYVQLUGZXHAP-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK1.   (Class of assay: confirmatory) 
Measurement: IC50  552 nM (pChEMBL 6.257999897003174)
Descriptors: MW 392.48, ALogP 3.73, HBA 4, HBD 3, PSA 100.87, QED 0.48
Compound (SMILES): Cl.N#CCc1ccc(Nc2nccc(Nc3ccc(Oc4ccccc4)cc3)n2)cc1
InChIKey: HGGXINJLPIQKIA-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK1.   (Class of assay: confirmatory) 
Measurement: IC50  798 nM (pChEMBL 6.0980000495910645)
Descriptors: MW 393.45, ALogP 5.82, HBA 6, HBD 2, PSA 82.86, QED 0.41
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cccc(CN)c4)c3c2)c1
InChIKey: APDBGTKKJDGFGW-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK1.   (Class of assay: confirmatory) 
Measurement: IC50  387 nM (pChEMBL 6.4120001792907715)
Descriptors: MW 392.48, ALogP 3.73, HBA 4, HBD 3, PSA 100.87, QED 0.48
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1O
InChIKey: CHILCFMQWMQVAL-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.68, ALogP 5.34, HBA 2, HBD 2, PSA 49.33, QED 0.69
Compound (SMILES): CC(C)c1ccc(NC(S)=NN=Cc2ccccn2)cc1
InChIKey: YXUXXBRXOSFJOA-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 = 2239 nM (pChEMBL 5.650000095367432)
Descriptors: MW 298.42, ALogP 3.94, HBA 3, HBD 2, PSA 49.64, QED 0.39
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)c4cncc(Br)c4)ccc3n2)CC1
InChIKey: WTZHEJCPHJNXFL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 454.37, ALogP 4.09, HBA 5, HBD 1, PSA 61.36, QED 0.64
Compound (SMILES): CCCN(CCC)CC(O)COc1ccccc1C(=O)Nc1ccccc1
InChIKey: WUHHKFJFGLSSEG-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 370.49, ALogP 3.8, HBA 4, HBD 2, PSA 61.8, QED 0.63
Compound (SMILES): CC(=O)c1sc(NC(=O)Nc2ccc(C)cc2C)nc1C
InChIKey: YEZKDQMRCWMZNO-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 303.39, ALogP 3.91, HBA 4, HBD 2, PSA 71.09, QED 0.84
Compound (SMILES): COc1ccc(-c2cn3c(C(=O)Nc4ccccc4Cl)c(-c4ccccc4)c4c3n2CCCC4)cc1
InChIKey: XZVGOIOCGWFOMX-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 496.01, ALogP 7.33, HBA 4, HBD 1, PSA 47.67, QED 0.28
Compound (SMILES): CCCCCNC(=N)c1ccc(OCCCCCOc2ccc(C(=N)NCCCCC)cc2)cc1.Cl
InChIKey: YFWCISSZEBSYNK-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 = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 480.7, ALogP 6.53, HBA 4, HBD 4, PSA 90.22, QED 0.11
Compound (SMILES): CS(=O)(=O)Cc1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)C5CCCCC5)c4)nn4ncccc34)n2)cc1
InChIKey: YZMIAOLPJLWPOE-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK1.   (Class of assay: confirmatory) 
Measurement: IC50  37 nM (pChEMBL 7.432000160217285)
Descriptors: MW 581.7, ALogP 5.66, HBA 9, HBD 2, PSA 131.24, QED 0.24
Compound (SMILES): Nc1nc(N)c2c(ccc3c2ccn3C2C=CCCC2)n1
InChIKey: YZVJWGXIWBMUKD-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 = 4733 nM (pChEMBL 5.329999923706055)
Descriptors: MW 279.35, ALogP 3.03, HBA 5, HBD 2, PSA 82.75, QED 0.67
Compound (SMILES): O=C(Nc1cccnc1)c1cc(-c2cc(Cl)ccc2O)n[nH]1
InChIKey: YADYBFHHEMKHQG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 314.73, ALogP 3.08, HBA 4, HBD 3, PSA 90.9, QED 0.69
Compound (SMILES): Cc1ccnc(NC(c2cccc(OCc3ccccc3)c2)c2ccc3cccnc3c2O)c1
InChIKey: YGDWDKVACVMXAO-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 447.54, ALogP 6.42, HBA 5, HBD 2, PSA 67.27, QED 0.3
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)c4ccc(OC)c(OC)c4)ccc3n2)CC1
InChIKey: YGHVMEYBSUHIGF-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 434.54, ALogP 3.95, HBA 6, HBD 1, PSA 66.93, QED 0.63
Compound (SMILES): Cc1ccc(C(C#N)c2ccc3c(C(F)(F)F)cc(C(F)(F)F)nc3n2)cc1
InChIKey: YGKJCHLQHUILMM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 395.31, ALogP 5.63, HBA 3, HBD 0, PSA 49.57, QED 0.53
Compound (SMILES): CN1CCN(c2ccc(Nc3c(C(N)=O)cnc4cc(-c5ccoc5)ccc34)cc2)CC1.Cl
InChIKey: WWDNURUEQFDKDV-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 = 13489 nM (pChEMBL 4.869999885559082)
Descriptors: MW 427.51, ALogP 4.09, HBA 6, HBD 2, PSA 87.63, QED 0.5
Compound (SMILES): COCCN(C(=O)Cc1cccs1)C(C(=O)NCc1ccc(OC)cc1)c1ccc(C(C)C)cc1
InChIKey: YGUJXWRSBKIISC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 494.66, ALogP 4.96, HBA 5, HBD 1, PSA 67.87, QED 0.39
Compound (SMILES): CCCCCCC(N)c1ccc(OCCCOc2ccc(C(N)CCCCCC)cc2)cc1.Cl
InChIKey: ZAIWHUILJZMFBL-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 = 13489 nM (pChEMBL 4.869999885559082)
Descriptors: MW 454.7, ALogP 7.47, HBA 4, HBD 2, PSA 70.5, QED 0.23
Compound (SMILES): Fc1ccc2[nH]c3c(NCCCN4CCOCC4)ncnc3c2c1
InChIKey: YUNBRHOGRKHXNG-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 329.38, ALogP 2.38, HBA 5, HBD 2, PSA 66.07, QED 0.7
Compound (SMILES): COc1ccc(C=C2SC(=N)N(c3ccccc3OC)C2=O)cc1
InChIKey: YBPABXGFEMOUTB-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 340.4, ALogP 3.76, HBA 5, HBD 1, PSA 62.62, QED 0.86
Compound (SMILES): Oc1ccccc1CN1CCC(CCOC(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZBJVGPZLFRJZAC-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 = 7787 nM (pChEMBL 5.110000133514404)
Descriptors: MW 436, ALogP 6.45, HBA 3, HBD 1, PSA 32.7, QED 0.44
Compound (SMILES): CCOc1ccccc1CCNC(C)Cc1ccc(C(=O)Nc2ccc(CC(C)NCCc3cccc(Cl)c3)cc2)cc1
InChIKey: YBYBHEJTYRHGER-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 = 4496 nM (pChEMBL 5.349999904632568)
Descriptors: MW 598.23, ALogP 7.52, HBA 4, HBD 3, PSA 62.39, QED 0.12
Compound (SMILES): CCOc1cc(CNCCCCCCNCc2cc(OCC)c(OCC)c3ccccc23)c2ccccc2c1OCC.CS(=O)(=O)O
InChIKey: ZBTDPLNQIFJFJQ-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 = 3448 nM (pChEMBL 5.460000038146973)
Descriptors: MW 572.79, ALogP 8.03, HBA 6, HBD 2, PSA 60.98, QED 0.11
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: XWBCKKPYRUUVQU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 431.32, ALogP 5.34, HBA 4, HBD 1, PSA 54.71, QED 0.59
Compound (SMILES): Cc1cc2nc(-c3ccc(SCC(=O)Nc4ccc5c(c4)OCCO5)nc3)[nH]c2cc1C
InChIKey: YCJOZXHSSJNPJH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 446.53, ALogP 4.74, HBA 6, HBD 2, PSA 89.13, QED 0.43
Compound (SMILES): CCOCn1c(-c2ccccc2)cc2c3c(N)nc(N)nc3ccc21
InChIKey: YWPYMOZDEJUJRV-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 = 1137 nM (pChEMBL 5.940000057220459)
Descriptors: MW 333.4, ALogP 3.41, HBA 6, HBD 2, PSA 91.98, QED 0.6
Compound (SMILES): CCn1c(CN2CCN(Cc3ccccc3)CC2)nc2cc(NC(=O)c3cccs3)ccc21
InChIKey: YWTIYHOQOGEVON-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 459.62, ALogP 4.69, HBA 6, HBD 1, PSA 53.4, QED 0.44
Compound (SMILES): COc1ccc(-c2cnc3ccc(NCCCO)nn23)cc1OC
InChIKey: ZCSKKCCORPSIBO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 328.37, ALogP 2.21, HBA 7, HBD 2, PSA 80.91, QED 0.65
Compound (SMILES): Cc1nc(-c2cccc(C(F)(F)F)c2)n2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc12
InChIKey: XXEFWTLZRFQXAQ-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 = 13489 nM (pChEMBL 4.869999885559082)
Descriptors: MW 482.51, ALogP 5.34, HBA 7, HBD 1, PSA 67.58, QED 0.38
Compound (SMILES): CCCN1CCN(CCCNc2c3ccccc3nc3ccccc23)CC1.Cl
InChIKey: YDDVTTLBNIUXOF-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 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 362.52, ALogP 4.22, HBA 4, HBD 1, PSA 31.4, QED 0.5
Compound (SMILES): CCN(CC)CC(O)CNc1c2ccc([N+](=O)[O-])cc2nc2cc(OC)c(OC)cc12.Cl
InChIKey: YDEWUVKTIHHCKK-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 = 3502 nM (pChEMBL 5.460000038146973)
Descriptors: MW 428.49, ALogP 3.43, HBA 8, HBD 2, PSA 109.99, QED 0.29
Compound (SMILES): Cc1ccc(-n2c(C)nc3c(Nc4ccc(-c5ccncc5)cc4)ncnc32)c(C)c1
InChIKey: YSWGQURKOWDRCS-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 = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 406.49, ALogP 5.55, HBA 6, HBD 1, PSA 68.52, QED 0.42
Compound (SMILES): CCCC(=O)NC(c1ccc(C)cc1)c1ccc2cccnc2c1O
InChIKey: YLHAGZFGLRYNET-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.42, ALogP 4.25, HBA 3, HBD 2, PSA 62.22, QED 0.73
Compound (SMILES): O=C(c1ccccc1F)N(Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: ZQJNQURMLQTVGE-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 340.79, ALogP 4.72, HBA 2, HBD 0, PSA 33.2, QED 0.69
Compound (SMILES): CCCN1CCN(CCNc2c3ccccc3nc3ccccc23)CC1
InChIKey: YMAWELNSSIFWLS-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 = 2639 nM (pChEMBL 5.579999923706055)
Descriptors: MW 348.49, ALogP 3.83, HBA 4, HBD 1, PSA 31.4, QED 0.69
Compound (SMILES): CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(OC)c2Br
InChIKey: ZQTZIPBQZOIPEP-DKMQYJSJSA-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 = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 559.55, ALogP 5.71, HBA 6, HBD 1, PSA 52.19, QED 0.47
Compound (SMILES): Cl.N=c1c2c(n(Cc3cccc(Cl)c3)c3c1CCC3)CCCC2
InChIKey: ZLFXTEYDBXQPME-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 312.84, ALogP 4.04, HBA 2, HBD 1, PSA 28.78, QED 0.87
Compound (SMILES): CCOc1cccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1
InChIKey: ZRCZENZERHHISS-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 357.41, ALogP 4.88, HBA 3, HBD 2, PSA 67.01, QED 0.53