lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)C(=NN=C(S)N2CCOCC2)c2ccccc21
InChIKey: IJUHMHHYLXPELA-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 = 6013 nM (pChEMBL 5.21999979019165)
Descriptors: MW 304.38, ALogP 0.99, HBA 4, HBD 1, PSA 57.5, QED 0.36
Compound (SMILES): Cc1ccc2[nH]c3ccccc3c(=O)c2c1
InChIKey: IJUUPTNWUKOVDJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 209.25, ALogP 2.99, HBA 1, HBD 1, PSA 32.86, QED 0.57
Compound (SMILES): Cc1ccc(NC(C)C(=O)Nc2ccc(C#N)cc2)cc1S(=O)(=O)N1CCCCC1
InChIKey: IDVIVCQPDGJRAJ-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 426.54, ALogP 3.48, HBA 5, HBD 2, PSA 102.3, QED 0.74
Compound (SMILES): COc1ccc(-c2onc(C(F)(F)F)c2-c2ccc(Br)cc2)c(O)c1
InChIKey: GEOWWQMPJGSRCF-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose-5-phosphate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q38854
Assay: Inhibition of Arabidopsis thaliana N-terminal GST-tagged DXS expressed in Escherichia coli BL21 GOLD (DE) using glyceraldehydephosphate and pyruvate as substrate after 90 min by spectrophotometric analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 414.18, ALogP 5.5, HBA 4, HBD 1, PSA 55.49, QED 0.61
Compound (SMILES): Cl.OCCNc1nc(Nc2ccccc2)nc2ccccc12
InChIKey: IEESHRZXLXTGNI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 280.33, ALogP 2.78, HBA 5, HBD 3, PSA 70.07, QED 0.67
Compound (SMILES): O=C(O)C(F)(F)F.O=c1[nH]ccc2nc(N[C@@H]3CCNC3)nc(Nc3ccc4c(c3)S(=O)(=O)CC4)c12
InChIKey: IKORARYPJDMULE-BTQNPOSSSA-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  235 nM (pChEMBL 6.629000186920166)
Descriptors: MW 412.48, ALogP 1.17, HBA 8, HBD 4, PSA 128.87, QED 0.5
Compound (SMILES): Cc1nc2ccc(-c3nc4cc(N)ccc4[nH]3)cc2[nH]1
InChIKey: IKRLPAYIOFBMEW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 263.3, ALogP 3, HBA 3, HBD 3, PSA 83.38, QED 0.46
Compound (SMILES): COc1cccc(-c2c(C#N)c(N)nc3c2c(C)nn3-c2ccccc2)c1O
InChIKey: GEZLGTDWJODBNX-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 57900 nM (pChEMBL 4.239999771118164)
Descriptors: MW 371.4, ALogP 3.56, HBA 7, HBD 2, PSA 109.98, QED 0.57
Compound (SMILES): CC(Cc1ccc(NC(=O)c2ccc(CNCCCCc3ccccc3)cc2)cc1)NCCc1cccc(Cl)c1.Cl
InChIKey: GFOIFEADNDTLTA-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 = 3969 nM (pChEMBL 5.400000095367432)
Descriptors: MW 554.18, ALogP 7.47, HBA 3, HBD 3, PSA 53.16, QED 0.13
Compound (SMILES): Cl.N=c1n(CCN2CCCCC2)c2ccccc2n1CC(O)c1cccc(Br)c1
InChIKey: ILLOLNMUIJJFKF-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 443.39, ALogP 3.9, HBA 5, HBD 2, PSA 57.18, QED 0.61
Compound (SMILES): CC1CCN(Cc2ccc(NC(=O)c3cc4ccc5cccnc5c4[nH]3)cc2)CC1
InChIKey: ILMGWMKPCOEJRH-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 398.51, ALogP 5.2, HBA 3, HBD 2, PSA 61.02, QED 0.5
Compound (SMILES): Cc1ccc(-n2cc(CNCCc3nc(C)c[nH]3)c(-c3ccc(F)cc3)n2)cc1
InChIKey: HYNDEBBGYDBODO-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 389.48, ALogP 4.35, HBA 4, HBD 2, PSA 58.53, QED 0.46
Compound (SMILES): Cc1cc(C)c2nc(N3CCC(C(=O)NCCCN4CCC(N5CCCCC5)CC4)CC3)sc2c1
InChIKey: ILZUZHCKWZMMBI-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 497.75, ALogP 4.59, HBA 6, HBD 1, PSA 51.71, QED 0.57
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1cnc(N2CCN(c3ccncc3)CC2)c(Cl)c1.O=C(O)C(F)(F)F
InChIKey: HYXSSKKXUDSFOQ-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 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 433.94, ALogP 4.2, HBA 5, HBD 1, PSA 61.36, QED 0.67
Compound (SMILES): CN(C)CCN(C)Cc1nc(-c2ccc3c(Nc4ccc(Oc5ccccc5)cc4)ccnc3c2)cs1
InChIKey: HYZLXSJDCCGHQC-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  915 nM (pChEMBL 6.039000034332275)
Descriptors: MW 509.68, ALogP 6.89, HBA 7, HBD 1, PSA 53.52, QED 0.22
Compound (SMILES): Oc1ccccc1CN1CCC2(CCCN(Cc3ccccc3F)C2)C1
InChIKey: IGCYDMHHQHPMEJ-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 354.47, ALogP 4.02, HBA 3, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): CCN1CCN(Cc2c(O)ccc3c(=O)c(Oc4cc(C)cc(C)c4)c(C(F)(F)F)oc23)CC1
InChIKey: HZGGVGQQBZKOLA-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 = 873 nM (pChEMBL 6.059999942779541)
Descriptors: MW 476.5, ALogP 5.06, HBA 6, HBD 1, PSA 66.15, QED 0.56
Compound (SMILES): Cl.Oc1cc(-c2nc(C3(CNCc4ccc(Cl)cc4)CCCCC3)[nH]c2-c2ccncc2)ccc1Cl
InChIKey: IGIITODWNRUYLQ-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  846 nM (pChEMBL 6.072999954223633)
Descriptors: MW 507.47, ALogP 7.14, HBA 4, HBD 3, PSA 73.83, QED 0.25
Compound (SMILES): CN1CCN(c2ccc(Cl)cc2NC(=O)C2COc3ccccc3O2)CC1
InChIKey: IGOVRSREVDROMJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 387.87, ALogP 2.87, HBA 5, HBD 1, PSA 54.04, QED 0.88
Compound (SMILES): Cc1ccc(Nc2ccnc(Nc3ccc4c(c3)CS(=O)(=O)C4)n2)cc1O.Cl
InChIKey: IMQCJNKNSLQKMD-UHFFFAOYSA-N
Target: Protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDW1
Assay: PubChem BioAssay. Biochemical screen of P. falciparum PK6.   (Class of assay: confirmatory) 
Measurement: IC50  122 nM (pChEMBL 6.914000034332275)
Descriptors: MW 382.45, ALogP 3.41, HBA 7, HBD 3, PSA 104.21, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(O)cc3)c2)cc1
InChIKey: GHGKKGUNIGFCES-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 = 1253 nM (pChEMBL 5.900000095367432)
Descriptors: MW 340.4, ALogP 3.11, HBA 5, HBD 2, PSA 93.28, QED 0.76
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cnc3[nH]cc(-c4cccc(CCN)c4)c3c2)c1.O=C(O)C(F)(F)F
InChIKey: HZZORLBPXJMHLF-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  44 nM (pChEMBL 7.35699987411499)
Descriptors: MW 391.5, ALogP 3.8, HBA 4, HBD 2, PSA 88.84, QED 0.54
Compound (SMILES): CSc1nc2cc3c(cc2n1C(=O)c1ccc(C)cc1)OCCO3
InChIKey: IGUWUTUJRGNIDR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.4, ALogP 3.53, HBA 6, HBD 0, PSA 53.35, QED 0.67
Compound (SMILES): Cc1cc(NC(=O)c2sc3ccccc3c2O)no1
InChIKey: IAOZPQYDZDPNRU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 274.3, ALogP 3.16, HBA 5, HBD 2, PSA 75.36, QED 0.75
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)[nH]n2)c(O)c1
InChIKey: GIQLSYUQGQPQSU-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 440.53, ALogP 3.52, HBA 5, HBD 3, PSA 115.39, QED 0.56
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cc4ccc5cccnc5c4[nH]3)cc2)CC1
InChIKey: IBSWNYUEVDLHHN-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 413.53, ALogP 4.11, HBA 4, HBD 2, PSA 64.26, QED 0.52
Compound (SMILES): CN(C)Cc1c(O)ccc2oc(Cc3ccccc3)cc12
InChIKey: IIHQWGVGNVVDIB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 281.36, ALogP 3.79, HBA 3, HBD 1, PSA 36.61, QED 0.79
Compound (SMILES): Cn1nc2ccc3ccccc3c2nc1=N.I
InChIKey: IIOYZYFKXNWGTN-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 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 210.24, ALogP 1.6, HBA 4, HBD 1, PSA 54.56, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)cc1
InChIKey: IOOQTPMIBHPREO-UHFFFAOYSA-N
Target: Protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDW1
Assay: PubChem BioAssay. Biochemical screen of P. falciparum PK6.   (Class of assay: confirmatory) 
Measurement: IC50  140 nM (pChEMBL 6.854000091552734)
Descriptors: MW 597.61, ALogP 5.38, HBA 8, HBD 3, PSA 144.37, QED 0.22
Compound (SMILES): Cl.Oc1ccccc1CNCC12CC3CC(CC(C3)C1)C2
InChIKey: IOOTWDYHCUBPTO-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 271.4, ALogP 3.7, HBA 2, HBD 2, PSA 32.26, QED 0.87
Compound (SMILES): O=C(NCCN1CCCCC1)c1cccc(Nc2nccc(Nc3ccc(Oc4ccccc4)cc3)n2)c1
InChIKey: IOPAODNPPCBEKQ-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  250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 508.63, ALogP 5.97, HBA 7, HBD 3, PSA 91.41, QED 0.24
Compound (SMILES): CCC(C)c1ccc(O)c(NC(=O)c2cncc(Br)c2)c1
InChIKey: ICKUJBPPTAGAHH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 349.23, ALogP 4.32, HBA 3, HBD 2, PSA 62.22, QED 0.81
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)[nH]n2)c(O)c1
InChIKey: GJZRRHCJSUWOPI-UHFFFAOYSA-N
Target: Ras-related C3 botulinum toxin substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63000
Assay: Inhibition of Rac1-dependent cell adhesion in human SMC after 4 hrs by toluidine blue staining based microtiter plate reader analysis
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 454.55, ALogP 3.76, HBA 5, HBD 3, PSA 115.39, QED 0.54
Compound (SMILES): OCCn1c(CNCCCNc2nc3ccccc3[nH]2)cc2c(Cl)cc(Cl)cc21
InChIKey: JCEOIIIPEPYSSD-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 = 2935 nM (pChEMBL 5.53000020980835)
Descriptors: MW 432.36, ALogP 4.41, HBA 5, HBD 4, PSA 77.9, QED 0.3
Compound (SMILES): Cc1cc(-c2ccc(CNCc3ccsc3)cc2)ccc1S(=O)(=O)NCCN1CCCC1.O=C(O)C(F)(F)F
InChIKey: IWEFUJRFJGURJM-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 = 4914 nM (pChEMBL 5.309999942779541)
Descriptors: MW 469.68, ALogP 4.39, HBA 5, HBD 2, PSA 61.44, QED 0.46
Compound (SMILES): Cn1cnc2c(Nc3ccncc3)nc(-c3ccc4c(c3)OCO4)nc21.O=C(O)C(F)(F)F
InChIKey: IPJFQXRAWNBCKM-UHFFFAOYSA-N
Target: Protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDW1
Assay: PubChem BioAssay. Biochemical screen of P. falciparum PK6.   (Class of assay: confirmatory) 
Measurement: IC50  500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 346.35, ALogP 2.9, HBA 8, HBD 1, PSA 86.98, QED 0.61
Compound (SMILES): COc1c(CNCCCCCCNCc2c(OC)c(OC)c3ccccc3c2OC)c(OC)c2ccccc2c1OC.CS(=O)(=O)O
InChIKey: IPRAQGHGHQOGCW-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 = 12230 nM (pChEMBL 4.909999847412109)
Descriptors: MW 576.73, ALogP 6.48, HBA 8, HBD 2, PSA 79.44, QED 0.14
Compound (SMILES): CCS(=O)(=O)O.CN(C)C(=O)c1cccc(COc2ccc(N3C(N)=NC(N)=NC3(C)C)cc2Cl)c1
InChIKey: HKPVIFTWECXNPY-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 7475 nM (pChEMBL 5.130000114440918)
Descriptors: MW 428.92, ALogP 2.81, HBA 7, HBD 2, PSA 109.54, QED 0.76
Compound (SMILES): CC1CCN(C(=O)CSc2nc(-c3ccc(C(C)C)cc3)no2)CC1
InChIKey: HKTIQFRJHLRWHZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.5, ALogP 4.21, HBA 5, HBD 0, PSA 59.23, QED 0.75
Compound (SMILES): COc1ccccc1CCNC(=O)c1cnc(N2CCN(c3ccncc3)CC2)c(Cl)c1.O=C(O)C(F)(F)F
InChIKey: HKVXBEJKTRSCCR-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 = 1564 nM (pChEMBL 5.809999942779541)
Descriptors: MW 451.96, ALogP 3.44, HBA 6, HBD 1, PSA 70.59, QED 0.59
Compound (SMILES): Cc1c(Cc2ccccc2Br)cnc2nc(N)nc(N)c12.Cl
InChIKey: HRIOZZPKHOBAPP-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 = 4981 nM (pChEMBL 5.300000190734863)
Descriptors: MW 344.22, ALogP 2.85, HBA 5, HBD 2, PSA 90.71, QED 0.75
Compound (SMILES): Cc1ccc(Cn2cnc3cc(C(=O)Nc4ccc(-c5cccc(CN(C)C)c5)cc4)ccc3c2=O)o1
InChIKey: IXDLCKQBBWECOA-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 = 4988 nM (pChEMBL 5.300000190734863)
Descriptors: MW 492.58, ALogP 5.33, HBA 6, HBD 1, PSA 80.37, QED 0.33
Compound (SMILES): Cc1cc(OCCCN2CCCCC2)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(Cl)cc(C#N)c1
InChIKey: IQQPUJLADMWZEV-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 = 6947 nM (pChEMBL 5.159999847412109)
Descriptors: MW 580.51, ALogP 6.68, HBA 6, HBD 1, PSA 91.66, QED 0.2
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIKey: HSBABDCPWMXWQN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 346.31, ALogP 4.54, HBA 3, HBD 2, PSA 58.95, QED 0.73
Compound (SMILES): Cl.O=C(CNC1CCCCC1)c1ccc(O)c(O)c1
InChIKey: IRACFPUZETUEIN-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 249.31, ALogP 2.2, HBA 4, HBD 3, PSA 69.56, QED 0.56
Compound (SMILES): CCCN(CC1CC1)c1ncc(-c2cccc(CNCCC3CCCN3C)c2)cn1
InChIKey: HMBREJCXKAPQSA-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 = 4113 nM (pChEMBL 5.389999866485596)
Descriptors: MW 407.61, ALogP 4.34, HBA 5, HBD 1, PSA 44.29, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccncc1)c1ccc(Cl)cc1Cl
InChIKey: IYLHACLYXXXIOJ-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 420.68, ALogP 5.55, HBA 3, HBD 2, PSA 71.09, QED 0.58
Compound (SMILES): CC(Nc1ccnc2cc(Cl)ccc12)c1ccc(S(N)(=O)=O)cc1
InChIKey: IRUBGWZKUGVIQU-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 > 29910 nM (pChEMBL 4.52400016784668)
Descriptors: MW 361.85, ALogP 3.71, HBA 4, HBD 2, PSA 85.08, QED 0.74
Compound (SMILES): COc1ccc(-c2nonc2NC(=O)c2cccc(Cl)c2)cc1OC
InChIKey: IYTUWYOBMXKSBS-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 359.77, ALogP 3.66, HBA 6, HBD 1, PSA 86.48, QED 0.75
Compound (SMILES): O=C(Nc1cccc(-c2csc(-c3ccccc3)n2)c1)c1cccs1
InChIKey: IYYXLBPJIUPROM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.48, ALogP 5.79, HBA 4, HBD 1, PSA 41.99, QED 0.5
Compound (SMILES): COc1ccc(-c2nc(NC(=O)CS(=O)(=O)c3ccc(F)cc3)sc2C)cc1
InChIKey: IZBVFEBRVULVNU-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 420.49, ALogP 3.68, HBA 6, HBD 1, PSA 85.36, QED 0.62
Compound (SMILES): O=C(O)C(F)(F)F.O=c1[nH]ccc2nc(N[C@@H]3CCNC3)nc(Nc3cc(Cl)cc(Cl)c3)c12
InChIKey: HTVGKRIZIDNFRD-RFVHGSKJSA-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  33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 391.26, ALogP 3.14, HBA 6, HBD 4, PSA 94.73, QED 0.55
Compound (SMILES): CC(C)C(C(=O)n1ncc2c3c(N)nc(N)nc3ccc21)C(C)C
InChIKey: HUAGTBJJPBUYGG-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 = 1744 nM (pChEMBL 5.760000228881836)
Descriptors: MW 326.4, ALogP 2.71, HBA 7, HBD 2, PSA 112.71, QED 0.76
Compound (SMILES): CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Cl)ccc3O)c(=O)n2C1c1ccc(OC)cc1
InChIKey: HNTLASMDVDSBKJ-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 484.96, ALogP 3.17, HBA 8, HBD 1, PSA 90.12, QED 0.56
Compound (SMILES): CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21.Cl
InChIKey: HUEYSSLYFJVUIS-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 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 480.65, ALogP 4.94, HBA 6, HBD 1, PSA 52.19, QED 0.61
Compound (SMILES): O=C(NCCCN1CCCCC1)c1ccc(Nc2nccc(Nc3ccc(Oc4ccccc4)cc3)n2)cc1
InChIKey: IZUABZMNDKHGQV-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  94 nM (pChEMBL 7.0269999504089355)
Descriptors: MW 522.65, ALogP 6.36, HBA 7, HBD 3, PSA 91.41, QED 0.2
Compound (SMILES): CC(C)CNCc1cccc(-c2ccc(CN(C(=O)NCCc3ccccc3)C3CCN(Cc4ccccc4)CC3)cc2)c1.O=C(O)C(F)(F)F
InChIKey: HUPXBHJMIFMEKT-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 = 2354 nM (pChEMBL 5.630000114440918)
Descriptors: MW 588.84, ALogP 7.52, HBA 3, HBD 2, PSA 47.61, QED 0.17
Compound (SMILES): CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3O)c(=O)n2C1c1ccc(OC)c2ccccc12
InChIKey: HURFFFRCSHQNDT-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 500.58, ALogP 3.67, HBA 8, HBD 1, PSA 90.12, QED 0.42
Compound (SMILES): N#Cc1ccc(Cn2ccc3c4c(N)nc(N)nc4ccc32)cc1
InChIKey: IZYHVTAYLHFZSP-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 = 699 nM (pChEMBL 6.159999847412109)
Descriptors: MW 314.35, ALogP 2.67, HBA 6, HBD 2, PSA 106.54, QED 0.59
Compound (SMILES): CC(NCCc1cccc(Cl)c1)C(O)c1ccc(OCCCCCCOc2ccc(C(O)C(C)NCCc3cccc(Cl)c3)cc2)cc1
InChIKey: HOMPZAOREXDPRP-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 = 5811 nM (pChEMBL 5.239999771118164)
Descriptors: MW 693.76, ALogP 8.52, HBA 6, HBD 4, PSA 82.98, QED 0.07
Compound (SMILES): COc1ccc(-n2ccnc2SCC(=O)Nc2cc(C)ccc2C)c(OC)c1
InChIKey: JAKRPPRRAOYEHH-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 397.5, ALogP 4.24, HBA 6, HBD 1, PSA 65.38, QED 0.6
Compound (SMILES): Nc1nc(N)c2c(ccc3c2ccn3Cc2cccc(F)c2)n1
InChIKey: IUBIUOFPWZSBMU-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 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 307.33, ALogP 2.94, HBA 5, HBD 2, PSA 82.75, QED 0.6
Compound (SMILES): CCCCCCn1ccc2c3c(N)nc(N)nc3ccc21
InChIKey: HOVYALVNKLTTPO-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 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 283.38, ALogP 3.33, HBA 5, HBD 2, PSA 82.75, QED 0.7
Compound (SMILES): OC(c1ccccc1)C1CN(Cc2ccccc2)CCC1(O)c1ccccc1
InChIKey: IUOKAJBTLLBDLO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.5, ALogP 4.13, HBA 3, HBD 2, PSA 43.7, QED 0.71
Compound (SMILES): COc1cc(NC(=O)/C=C/c2ccc(-c3ccccc3)cc2)ccc1OCCN(C(C)C)C(C)C.Cl
InChIKey: HPOCWMJMXPOANA-PUBYZPQMSA-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 = 2425 nM (pChEMBL 5.619999885559082)
Descriptors: MW 472.63, ALogP 6.51, HBA 4, HBD 1, PSA 50.8, QED 0.32
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(c3)nc(NC(=O)Cc3ccc(Cl)c(Cl)c3)n4C)n2)cc1S(N)(=O)=O.O=C(O)C(F)(F)F
InChIKey: JBOKUSTYMVYPFF-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  345 nM (pChEMBL 6.461999893188477)
Descriptors: MW 625.54, ALogP 5.32, HBA 9, HBD 3, PSA 148.13, QED 0.21
Compound (SMILES): COc1ccc(CNCCCCCCNCc2ccc(OC)c3ccccc23)c2ccccc12.Cl
InChIKey: IVKHEEBSFAGIOA-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 = 5438 nM (pChEMBL 5.260000228881836)
Descriptors: MW 456.63, ALogP 6.45, HBA 4, HBD 2, PSA 42.52, QED 0.23
Compound (SMILES): COc1c(CCNCCCCNCCc2cc(Cl)c3ccccc3c2OC)cc(Cl)c2ccccc12.CS(=O)(=O)O
InChIKey: IVNIZCIOENAMPX-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 = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 525.52, ALogP 7.06, HBA 4, HBD 2, PSA 42.52, QED 0.18
Compound (SMILES): Cl.O=c1nc(NCCCNCc2cc3c(Cl)cc(Cl)cc3[nH]2)[nH]c2ccsc12
InChIKey: HJSNFOXYSUAZAM-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 = 2081 nM (pChEMBL 5.679999828338623)
Descriptors: MW 422.34, ALogP 4.36, HBA 5, HBD 4, PSA 85.6, QED 0.33
Compound (SMILES): Cc1ccnc(NC(c2cccc(Cl)c2Cl)c2ccc3cccnc3c2O)c1
InChIKey: HQICAVDTVBACIN-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: AlphaScreen Assay: The following example describes an assay that measured the ability of compounds to inhibit the binding of p53 to MDM2 using the AlphaScreen assay technology (PerkinElmer). The following protocol is an adaptation of the method described by H. R. Lawrence et al. (Bioorg. Med. Chem. Lett. 19 (2009) 3756-3759). Recombinant, truncated, human, N-terminal GST-MDM2 (aa 1-150) was obtained from GeneScript. Wild-type, full length human N-terminal 6-his p53 was purchased from SignalChem.Resulting in a final reaction volume of 24 μl PBS, 0.1% Tween-20, and 10% glycerol, 30 ng of MDM2 was added, followed by the addition of 10 of compound diluted in 100% DMSO that provided a final DMSO concentration of 4%. 30 ng of p53 was then added, mixed, and incubated at room temperature for 1 hour. Glutathione donor beads and Nickel acceptor beads (0.5 μg each; PerkinElmer) were added under subdued lighting conditions to a final reaction volume of 30 μl/well in a 96 well, ½ volume Proxima plate.
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 410.3, ALogP 6.15, HBA 4, HBD 2, PSA 58.04, QED 0.42
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc2cc(-c3cccc(CNCCS(C)(=O)=O)c3)ccc12
InChIKey: KIJRKJOSLHODMF-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  125 nM (pChEMBL 6.9029998779296875)
Descriptors: MW 461.59, ALogP 4.79, HBA 6, HBD 3, PSA 91.32, QED 0.33
Compound (SMILES): CCCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)C(CC)c2ccccc2)n1
InChIKey: KOTDUKAFCDYLDR-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 = 5567 nM (pChEMBL 5.25)
Descriptors: MW 379.46, ALogP 3.35, HBA 5, HBD 2, PSA 92.67, QED 0.66
Compound (SMILES): OC1=C2C(=Nc3ccccc3SC2c2ccccc2)c2ccccc21
InChIKey: JCQXDZORMHGERU-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 341.44, ALogP 5.94, HBA 3, HBD 1, PSA 32.59, QED 0.59
Compound (SMILES): OC(CNC1CCCCC1)Cn1c2ccc(I)cc2c2cc(I)ccc21
InChIKey: JWFSARIOZVATFH-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 574.24, ALogP 5.29, HBA 3, HBD 2, PSA 37.19, QED 0.41
Compound (SMILES): CCN1CCc2nc3ccccc3c(C(=O)Nc3ccc(C#N)cc3)c2C1
InChIKey: KIROZFITFCLFEZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 356.43, ALogP 3.74, HBA 4, HBD 1, PSA 69.02, QED 0.78
Compound (SMILES): COc1cccc(O)c1CN1CCC2(CCCN(Cc3ccc(F)cc3)C2)C1
InChIKey: JDDWQQMMYFXZHN-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 384.5, ALogP 4.03, HBA 4, HBD 1, PSA 35.94, QED 0.84
Compound (SMILES): O=C(Nc1ccsc1C(=O)NC1CCCCC1)c1ccc(F)cc1
InChIKey: JDIGPHCBSICQLW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.43, ALogP 4.2, HBA 3, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): CN(C)CCN(C)Cc1ccc(-c2ccc3c(Nc4ccc(Cl)cc4F)ccnc3c2)o1
InChIKey: KCIIFMFCRCWWJN-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  604 nM (pChEMBL 6.218999862670898)
Descriptors: MW 452.96, ALogP 6.02, HBA 5, HBD 1, PSA 44.54, QED 0.35
Compound (SMILES): COc1cc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)cc(OC)c1OC
InChIKey: KCKHGNJOTBFCBT-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  60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 608.61, ALogP 6.76, HBA 9, HBD 2, PSA 111.9, QED 0.19
Compound (SMILES): O=C(NCCc1cccc(Cl)c1Cl)c1ccc(N2CCN(c3ccncc3)CC2)nc1.O=C(O)C(F)(F)F
InChIKey: KJDFTFTXHNSCGZ-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 = 7428 nM (pChEMBL 5.130000114440918)
Descriptors: MW 456.38, ALogP 4.08, HBA 5, HBD 1, PSA 61.36, QED 0.61
Compound (SMILES): COc1cc2nccc(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC.Cl
InChIKey: JDNGAWOVVWZRSS-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  145 nM (pChEMBL 6.839000225067139)
Descriptors: MW 372.42, ALogP 5.79, HBA 5, HBD 1, PSA 52.61, QED 0.46
Compound (SMILES): COc1ccc(O)c(C(=O)c2cc(C(=O)NCCc3ccccc3)c(=O)n(CCc3ccccc3)c2)c1
InChIKey: JWWJZOOPMCFRLZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 496.56, ALogP 4.01, HBA 6, HBD 2, PSA 97.63, QED 0.32
Compound (SMILES): Oc1c(Br)cc2oc3c(c2c1CNCc1ccccc1)CCCC3
InChIKey: JWWRXYGDPUKNMF-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 386.29, ALogP 5.07, HBA 3, HBD 2, PSA 45.4, QED 0.66
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: KCQAMDDVQXZDMS-OIDHKYIRSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 692.92, ALogP 5.11, HBA 7, HBD 3, PSA 128.28, QED 0.19
Compound (SMILES): COc1ccc(CCNCCCCNCCc2ccc(OC)c3ccccc23)c2ccccc12.CS(=O)(=O)O
InChIKey: KKKQFAZBJMRGLF-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 = 13490 nM (pChEMBL 4.869999885559082)
Descriptors: MW 456.63, ALogP 5.75, HBA 4, HBD 2, PSA 42.52, QED 0.25
Compound (SMILES): COc1cccc(-n2ncc3c(N/N=C/c4ccc(CN(C)CCN(C)C)cc4)ncnc32)c1
InChIKey: KKMISKJNIGRBBR-RWPZCVJISA-N
Target: Protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDW1
Assay: PubChem BioAssay. Biochemical screen of P. falciparum PK6.   (Class of assay: confirmatory) 
Measurement: IC50  58 nM (pChEMBL 7.236999988555908)
Descriptors: MW 458.57, ALogP 3.26, HBA 9, HBD 1, PSA 83.7, QED 0.29
Compound (SMILES): COc1ccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)nc(NCCCc3ccccc3)c2c1
InChIKey: KKTVOZJSFSHRRD-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 = 13489 nM (pChEMBL 4.869999885559082)
Descriptors: MW 477.61, ALogP 4.74, HBA 7, HBD 1, PSA 79.82, QED 0.49
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(-c3cccc(NC(=O)Nc4ccccc4OC)c3)ncc(OCCCN)c21.O=C(O)C(F)(F)F
InChIKey: JFLGHEZXYKFFKA-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  32 nM (pChEMBL 7.494999885559082)
Descriptors: MW 543.59, ALogP 4.13, HBA 11, HBD 4, PSA 181.26, QED 0.19