lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.Oc1cccc(Nc2ccnc3cc(-c4ccncc4)ccc23)c1
InChIKey: BPGWQJDLUPEOLH-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  884 nM (pChEMBL 6.053999900817871)
Descriptors: MW 313.36, ALogP 4.75, HBA 4, HBD 2, PSA 58.04, QED 0.57
Compound (SMILES): COc1cc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)cnc2N)ccc1O
InChIKey: BPHUMAUSBOVDPO-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 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 370.43, ALogP 3.12, HBA 6, HBD 2, PSA 102.51, QED 0.73
Compound (SMILES): Br.CC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(Cl)cc3)n2)s1
InChIKey: BIOHKVMYZATHPS-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  95 nM (pChEMBL 7.021999835968018)
Descriptors: MW 364.88, ALogP 4.93, HBA 6, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): CS(=O)(=O)Cc1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ncccc34)n2)cc1
InChIKey: BJAPFZKCLLEIJT-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  11 nM (pChEMBL 7.959000110626221)
Descriptors: MW 611.63, ALogP 5.67, HBA 9, HBD 2, PSA 131.24, QED 0.23
Compound (SMILES): CCC(C)NCC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: BQRBPWDQFAYRAI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.28, ALogP 4.62, HBA 2, HBD 2, PSA 32.26, QED 0.81
Compound (SMILES): COc1ccccc1CNC(=O)CCn1c(=O)[nH]c2ccsc2c1=O
InChIKey: ALGPHOUNWIZIOQ-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 359.41, ALogP 1.47, HBA 6, HBD 2, PSA 93.19, QED 0.7
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(Nc3nccc4ccccc34)c(C(N)=O)cnc2c1
InChIKey: ALKMLKXISSQUQH-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 = 1673 nM (pChEMBL 5.78000020980835)
Descriptors: MW 409.45, ALogP 4.9, HBA 6, HBD 2, PSA 106.93, QED 0.44
Compound (SMILES): CN(C)CCCNCc1ccc(-c2ccc(F)c(Cl)c2)o1.Cl
InChIKey: ASKFMBPVRBLQOQ-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 310.8, ALogP 3.78, HBA 3, HBD 1, PSA 28.41, QED 0.79
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(-c3cccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)ncc(OCCCN)c21.O=C(O)C(F)(F)F
InChIKey: CLCVMVQVQLMWDI-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  959 nM (pChEMBL 6.01800012588501)
Descriptors: MW 581.56, ALogP 5.14, HBA 10, HBD 4, PSA 172.03, QED 0.17
Compound (SMILES): Br.CC1(C)NC(N)=NC(=N)N1OCCCSc1ccccc1
InChIKey: AEJSISLMUQBCIK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR expressed in Escherichia coli BL21 using DHF as substrate by spectrophotometric analysis
Measurement: Ki = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 307.42, ALogP 1.99, HBA 5, HBD 3, PSA 86.73, QED 0.55
Compound (SMILES): Cc1ccnc2nc(C(=O)Nc3cc(Cl)ccc3N3CCOCC3)nn12
InChIKey: ALSJGLVZUJIBAK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.82, ALogP 2.18, HBA 7, HBD 1, PSA 84.65, QED 0.76
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)c2ccc3c(c2)CC(=O)N3C)nnc1-c1cccs1
InChIKey: AENYCZIZYVCXMM-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 476.58, ALogP 4.5, HBA 8, HBD 0, PSA 77.32, QED 0.29
Compound (SMILES): CN1CCc2cc(NC(=O)c3cc4ccccc4s3)cc(-c3ccccc3)c2CC1.Cl
InChIKey: AEPMOQVGCUQUHU-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 = 1055 nM (pChEMBL 5.980000019073486)
Descriptors: MW 412.56, ALogP 5.85, HBA 3, HBD 1, PSA 32.34, QED 0.46
Compound (SMILES): Oc1cc(Nc2ccnc3cc(I)ccc23)c(F)cc1Cl
InChIKey: AMAWGOBSJBIUFT-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  282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 414.61, ALogP 5.08, HBA 3, HBD 2, PSA 45.15, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)c2oc3ccc4c(C)cc(=O)oc4c3c2C)cc1
InChIKey: AMDACVCCXDZOTC-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 332.36, ALogP 4.7, HBA 4, HBD 0, PSA 60.42, QED 0.39
Compound (SMILES): Cl.c1ccc(Oc2ccc(Nc3ccnc(Nc4ccc5cn[nH]c5c4)n3)cc2)cc1
InChIKey: CLVCSWGORZHZKO-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  765 nM (pChEMBL 6.116000175476074)
Descriptors: MW 394.44, ALogP 5.63, HBA 6, HBD 3, PSA 87.75, QED 0.35
Compound (SMILES): COc1cc(Nc2ccc3cc(S(=O)(=O)N4CCCCC4C)ccc3n2)cc(OC)c1OC
InChIKey: AMPNVQJPVKIKEY-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 = 11452 nM (pChEMBL 4.940000057220459)
Descriptors: MW 471.58, ALogP 4.57, HBA 7, HBD 1, PSA 89.99, QED 0.54
Compound (SMILES): Cc1cc(Nc2cc(Cl)cc(Cl)c2)nc(N)n1
InChIKey: AMUNNKSZVRNYLZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 269.13, ALogP 3.42, HBA 4, HBD 2, PSA 63.83, QED 0.88
Compound (SMILES): COc1ccc2nc(C)cc(Nc3ccc(Cl)cc3)c2c1
InChIKey: CMUILNOQHBJOCY-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 298.77, ALogP 4.95, HBA 3, HBD 1, PSA 34.15, QED 0.74
Compound (SMILES): CC(C)CNCc1ccc(-c2ccc(CN(CCCN3CCN(C)CC3)C(=O)CCC3CCCC3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: ANYUIMCSNFVYHX-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 = 5701 nM (pChEMBL 5.239999771118164)
Descriptors: MW 532.82, ALogP 6.04, HBA 4, HBD 1, PSA 38.82, QED 0.32
Compound (SMILES): Cc1ccc(Cn2c(N3CCC(C(=O)NCc4cccs4)CC3)nc3ccccc32)cc1
InChIKey: AOAJAGJXWRKYKA-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 444.6, ALogP 4.99, HBA 5, HBD 1, PSA 50.16, QED 0.46
Compound (SMILES): Cc1ccc2nc3ccccc3c(NCCN3CCN(C)CC3)c2c1.Cl
InChIKey: CGFKJNKTTMMOMH-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 = 4351 nM (pChEMBL 5.360000133514404)
Descriptors: MW 334.47, ALogP 3.36, HBA 4, HBD 1, PSA 31.4, QED 0.74
Compound (SMILES): COc1cc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ncccc34)n2)cc(OC)c1OC
InChIKey: AOGYXPRYKVANBN-UHFFFAOYSA-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  45 nM (pChEMBL 7.3470001220703125)
Descriptors: MW 609.59, ALogP 6.15, HBA 10, HBD 2, PSA 124.79, QED 0.2
Compound (SMILES): CN1CCN(CCNc2c3ccccc3nc3c2ccc2ccccc23)CC1.Cl
InChIKey: CNPJYMWXTDGDBC-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 370.5, ALogP 4.2, HBA 4, HBD 1, PSA 31.4, QED 0.43
Compound (SMILES): Cc1cc(-c2ccc(CNC3Cc4ccccc4C3)cc2)ccc1S(=O)(=O)NCCN1CCCC1.O=C(O)C(F)(F)F
InChIKey: AHHVDVPWXZLXKJ-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 = 8916 nM (pChEMBL 5.050000190734863)
Descriptors: MW 489.69, ALogP 4.29, HBA 4, HBD 2, PSA 61.44, QED 0.47
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(-c3cccc(NC(=O)Nc4ccc(C#N)cc4)c3)ncc(OCCCN)c21.O=C(O)C(F)(F)F
InChIKey: CHKJYRSOHKLOMP-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  235 nM (pChEMBL 6.629000186920166)
Descriptors: MW 538.57, ALogP 3.99, HBA 11, HBD 4, PSA 195.82, QED 0.2
Compound (SMILES): COc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3c(C(=O)Nc4ccccc4)cnn32)cc1
InChIKey: APDSTUUWKIDGNN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 479.54, ALogP 5.07, HBA 6, HBD 3, PSA 97.28, QED 0.36
Compound (SMILES): CN1CCCC(CN2CCN(Cc3ccc(-c4ccc(-c5nc6ccccc6[nH]5)s4)cc3)CC2)C1.O=C(O)C(F)(F)F
InChIKey: AAIMDHDMLJFOFH-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 485.7, ALogP 5.42, HBA 5, HBD 1, PSA 38.4, QED 0.4
Compound (SMILES): CN(C)CCn1c(=N)n(CC(O)c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: CHYLCSMSIJOXHC-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 393.32, ALogP 3.52, HBA 5, HBD 2, PSA 57.18, QED 0.67
Compound (SMILES): Cc1csc(-c2ncc(OC[C@@H](N)Cc3ccccc3)cc2-c2ccc3[nH]nc(C)c3c2)c1.O=C(O)C(F)(F)F
InChIKey: ABBNMXOSQVVVOC-BOXHHOBZSA-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  420 nM (pChEMBL 6.376999855041504)
Descriptors: MW 454.6, ALogP 5.92, HBA 5, HBD 2, PSA 76.82, QED 0.32
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc(OC)c1OC
InChIKey: AIDJWZIOMBFHID-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 403.44, ALogP 4.51, HBA 5, HBD 2, PSA 85.47, QED 0.49
Compound (SMILES): CN(C(=O)c1cc2c(-c3cncnc3)cccc2[nH]1)c1ccccc1
InChIKey: CILBGWDTLFTXPJ-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  271 nM (pChEMBL 6.566999912261963)
Descriptors: MW 328.38, ALogP 3.9, HBA 3, HBD 1, PSA 61.88, QED 0.62
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: ABOVRDBEJDIBMZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 417.14, ALogP 6.68, HBA 1, HBD 2, PSA 41.13, QED 0.53
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)c4cccc(OC)c4)ccc3n2)CC1
InChIKey: AJCFZDQVABFEFL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.51, ALogP 3.95, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): COc1cc2nc(N(C)C3CCN(Cc4ccccc4)CC3)nc(N)c2cc1OC
InChIKey: AQFADEYDCUFBHQ-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 = 4081 nM (pChEMBL 5.389999866485596)
Descriptors: MW 407.52, ALogP 3.33, HBA 7, HBD 1, PSA 76.74, QED 0.67
Compound (SMILES): CCCCNc1nc(NCCCC)c2c(C)c(Cc3ccccc3)c(NCCCC)nc2n1.Cl
InChIKey: CJCJFSCBOPGCMS-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 = 8941 nM (pChEMBL 5.050000190734863)
Descriptors: MW 448.66, ALogP 6.56, HBA 6, HBD 3, PSA 74.76, QED 0.24
Compound (SMILES): CS(=O)(=O)CCNCc1nc(-c2ccc3c(=O)[nH]cnc3c2)cs1
InChIKey: ABWAWTYIAYGHDI-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 = 4397 nM (pChEMBL 5.360000133514404)
Descriptors: MW 364.45, ALogP 1.18, HBA 7, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): Br.CCCCCCn1c2c(c(=N)c3c1CCC3)CCCC2
InChIKey: AQOMMSVWPAYRRF-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 = 1514 nM (pChEMBL 5.820000171661377)
Descriptors: MW 272.44, ALogP 3.92, HBA 2, HBD 1, PSA 28.78, QED 0.79
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)c4cc(OC)cc(OC)c4)ccc3n2)CC1
InChIKey: CJDFEASPARUQMH-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 434.54, ALogP 3.95, HBA 6, HBD 1, PSA 66.93, QED 0.63
Compound (SMILES): COc1ccc2ncc(F)c(NC(=O)C3CCC(NCc4cc5c(F)cccc5[nH]4)CC3)c2n1.Cl
InChIKey: ACFTXNZNXXXQPE-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 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 465.5, ALogP 4.69, HBA 5, HBD 3, PSA 91.93, QED 0.38
Compound (SMILES): Br.CC1(C)NC(N)=NC(=N)N1OCCCCOc1ccccc1
InChIKey: AJUZNOSRKRUQSQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR expressed in Escherichia coli BL21 using DHF as substrate by spectrophotometric analysis
Measurement: Ki = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 305.38, ALogP 1.67, HBA 5, HBD 3, PSA 95.96, QED 0.67
Compound (SMILES): Cc1cc(NC(=O)c2ccc(-c3ccccc3)cc2)no1
InChIKey: AJYMHYCXEZLKAD-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 278.31, ALogP 3.9, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CN1CCCC1CCNCc1cccc(-c2cnc(N(C)C3CCCCC3)nc2)c1
InChIKey: AKBHGWUSDAKXAX-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 = 3484 nM (pChEMBL 5.460000038146973)
Descriptors: MW 407.61, ALogP 4.49, HBA 5, HBD 1, PSA 44.29, QED 0.65
Compound (SMILES): CS(=O)(=O)O.CSc1ccc2ccccc2c1CCNCCCCNCCc1c(SC)ccc2ccccc12
InChIKey: AREMJBFZAIBNQU-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 = 10529 nM (pChEMBL 4.980000019073486)
Descriptors: MW 488.77, ALogP 7.18, HBA 4, HBD 2, PSA 24.06, QED 0.15
Compound (SMILES): Cc1ccc2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nc2c1C
InChIKey: CJMPWCMYGBJXNR-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 = 3885 nM (pChEMBL 5.409999847412109)
Descriptors: MW 386.43, ALogP 3.38, HBA 7, HBD 0, PSA 92.72, QED 0.51
Compound (SMILES): CC(C)(C)CNCC(C)(C)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccncc2)[nH]1.Cl
InChIKey: CJUAEACDCWZAKW-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  159 nM (pChEMBL 6.798999786376953)
Descriptors: MW 412.97, ALogP 5.41, HBA 4, HBD 3, PSA 73.83, QED 0.51
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2cccc(CS(C)(=O)=O)c2)ncc1C
InChIKey: AKHLCKMEVWGDGL-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-[3',6'-dihydroxy-3-oxo-3H-spiro(2-benzofuran-1,9'-xanthen)-5-yl]-N'-[2-(4-{4-[N-(2-chloro-6-methylphenyl)-5-carboxamido]-thiazol-2-yl})-amino-2-methyl-pyrimid-6-yl)piperazinyl]-ethyl]thiourea binding to human PKMYT1 kinase doamin expressed in Escherichia coli BL21 after 120 mins by fluorescence polarization asay
Measurement: Ki = 104.3 nM (pChEMBL 6.980000019073486)
Descriptors: MW 425.51, ALogP 3.18, HBA 7, HBD 3, PSA 113.08, QED 0.53
Compound (SMILES): CCN1CCN(CCNc2c3ccccc3nc3ccccc23)CC1.Cl
InChIKey: ARJNXKXXEDPEBF-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 = 2361 nM (pChEMBL 5.630000114440918)
Descriptors: MW 334.47, ALogP 3.44, HBA 4, HBD 1, PSA 31.4, QED 0.72
Compound (SMILES): COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)c4cc5c(F)cc(F)cc5[nH]4)CC3)c2n1
InChIKey: ARQWUQAVGLAQCL-QFIPXVFZSA-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 = 1317 nM (pChEMBL 5.880000114440918)
Descriptors: MW 481.5, ALogP 3.33, HBA 6, HBD 3, PSA 103.37, QED 0.39
Compound (SMILES): Cl.NC(=O)c1ccccc1Nc1nc(Nc2cccc(N3CCN(CCO)CC3)c2)ncc1Cl
InChIKey: CKDLVWHFOUHUAJ-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  80 nM (pChEMBL 7.0970001220703125)
Descriptors: MW 467.96, ALogP 2.83, HBA 8, HBD 4, PSA 119.64, QED 0.4
Compound (SMILES): CC(C)(NCc1ncc[nH]1)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccncc2)[nH]1.Cl
InChIKey: CKEBYRCCZQCMIK-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  144 nM (pChEMBL 6.8420000076293945)
Descriptors: MW 408.89, ALogP 4.25, HBA 5, HBD 4, PSA 102.51, QED 0.38
Compound (SMILES): Cc1ccccc1OCC(O)CNC1CCC(NCC(O)COc2ccccc2C)CC1
InChIKey: ADCIBYAOLKOWOK-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 442.6, ALogP 2.97, HBA 6, HBD 4, PSA 82.98, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)c2cnc(N3CCN(c4ccncc4)CC3)c(Cl)c2)cc1.O=C(O)C(F)(F)F
InChIKey: ARXRPXHNNZJSDA-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 = 7955 nM (pChEMBL 5.099999904632568)
Descriptors: MW 407.9, ALogP 4.02, HBA 5, HBD 1, PSA 61.36, QED 0.71
Compound (SMILES): Fc1ccc2nc(Nc3nc(-c4ccccn4)cs3)sc2c1
InChIKey: CKLUPEBKNDQOFT-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 = 12363 nM (pChEMBL 4.909999847412109)
Descriptors: MW 328.4, ALogP 4.7, HBA 6, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): Nc1nc(N)c2c(ccc3c2ccn3Cc2ccc(-c3ccccc3)cc2)n1
InChIKey: CKQXMSDRDDHCOR-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 365.44, ALogP 4.46, HBA 5, HBD 2, PSA 82.75, QED 0.49
Compound (SMILES): Cc1cc(Nc2cccc(C#N)c2)nc(Nc2ccccc2C)n1
InChIKey: ADOJZVLMHKJMSC-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 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 315.38, ALogP 4.45, HBA 5, HBD 2, PSA 73.63, QED 0.74
Compound (SMILES): O=C(O)C(F)(F)F.O=S(=O)(NCCN1CCCC1)c1cccc(-c2ccccc2CNC2Cc3ccccc3C2)c1
InChIKey: ADWXXLOYIREPIX-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 = 10683 nM (pChEMBL 4.96999979019165)
Descriptors: MW 475.66, ALogP 3.98, HBA 4, HBD 2, PSA 61.44, QED 0.49
Compound (SMILES): N#Cc1cnc(Nc2ccc(Oc3ccccc3)cc2)nc1Nc1cccc(S(N)(=O)=O)c1
InChIKey: CXTSDZHXLJKYFE-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  201 nM (pChEMBL 6.697000026702881)
Descriptors: MW 458.5, ALogP 4.28, HBA 8, HBD 3, PSA 143.02, QED 0.37
Compound (SMILES): C[C@H](Cc1ccc(CCc2ccc(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2)cc1)NC[C@H](O)c1cccc(Cl)c1.Cl
InChIKey: CXWJUXZOITXZTA-IGWJNWATSA-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 = 3488 nM (pChEMBL 5.460000038146973)
Descriptors: MW 605.65, ALogP 7.29, HBA 4, HBD 4, PSA 64.52, QED 0.12
Compound (SMILES): CC(C)(CNCc1ccccc1)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccncc2)[nH]1.Cl
InChIKey: AZBMFOARIMPIQP-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  190 nM (pChEMBL 6.7210001945495605)
Descriptors: MW 432.96, ALogP 5.57, HBA 4, HBD 3, PSA 73.83, QED 0.36
Compound (SMILES): CN(C)CCCN1CCN(C(=O)c2cc3cc(-c4ccccc4)ccc3n2S(=O)(=O)c2ccccc2)CC1
InChIKey: AZCRYXASTAMLLA-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 = 4146 nM (pChEMBL 5.380000114440918)
Descriptors: MW 530.69, ALogP 4.25, HBA 6, HBD 0, PSA 65.86, QED 0.34
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1Br)c1cc2ccccc2nc1Cl
InChIKey: CZJHXHBGVMZERJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 406.62, ALogP 4.81, HBA 4, HBD 1, PSA 85.13, QED 0.38
Compound (SMILES): CN1CCCN(Cc2cccc(-c3ccc(NC(=O)c4cccc(Cl)c4)cc3)c2)CC1.O=C(O)C(F)(F)F
InChIKey: CZMKDBQHOJYWIG-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 = 5378 nM (pChEMBL 5.269999980926514)
Descriptors: MW 433.98, ALogP 5.4, HBA 3, HBD 1, PSA 35.58, QED 0.58
Compound (SMILES): CN1CCN(Cc2ccc(-c3ccc4c(Nc5cc(O)c(Cl)cc5F)ccnc4c3)o2)CC1
InChIKey: ATEQKRNIUXNIMT-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  131 nM (pChEMBL 6.882999897003174)
Descriptors: MW 466.94, ALogP 5.48, HBA 6, HBD 2, PSA 64.77, QED 0.41
Compound (SMILES): O=C1NC(=O)c2c1ccc1c2c2cc(O)ccc2n1CCCO
InChIKey: ABBARSYOMDAYFO-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 310.31, ALogP 1.77, HBA 5, HBD 3, PSA 91.56, QED 0.64
Compound (SMILES): CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIKey: RAVIZVQZGXBOQO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat cerebral cortex membranes
Measurement: IC50 = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 352.87, ALogP 5.43, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): CC1(C)C(=O)N=C2C1=C(O)C(=O)c1ccccc12
InChIKey: BAQXWJQSUXZVIP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 241.25, ALogP 2.05, HBA 3, HBD 1, PSA 66.73, QED 0.76
Compound (SMILES): Cc1ccc2c(-c3ccc([N+](=O)[O-])o3)cc(C)nc2c1
InChIKey: CJGVIGMPZXYWQU-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 = 5115 nM (pChEMBL 5.289999961853027)
Descriptors: MW 268.27, ALogP 4.02, HBA 4, HBD 0, PSA 69.17, QED 0.52
Compound (SMILES): O=C(Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1)c1cccs1
InChIKey: CKJSACBFTWOUNV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 337.33, ALogP 4.2, HBA 4, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): Cc1cccnc1Nc1nc(-c2ccccn2)cs1
InChIKey: AUWIYYMLXLLRIY-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 268.35, ALogP 3.65, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1nc[nH]n1
InChIKey: CRSIWSIMUCOGCU-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 305.77, ALogP 2.7, HBA 4, HBD 2, PSA 73.91, QED 0.91
Compound (SMILES): Nc1nc(N)c2c(ccc3c2ccn3Cc2cccc3ccccc23)n1
InChIKey: CTQJXMZTERLFHI-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 = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 339.4, ALogP 3.95, HBA 5, HBD 2, PSA 82.75, QED 0.51
Compound (SMILES): Cc1cc(Nc2ccc3c(c2)CCC3)n2ncnc2n1
InChIKey: FIPPPCYQTLUHCD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 265.32, ALogP 2.67, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): Cl.OCCNc1nc(Nc2cccc(O)c2)nc2ccccc12
InChIKey: FQMNAIVPKVTYHD-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 = 261.05 nM (pChEMBL 6.579999923706055)
Descriptors: MW 296.33, ALogP 2.48, HBA 6, HBD 4, PSA 90.3, QED 0.58
Compound (SMILES): CC(C)(C)C1=CC(=NNC(=O)c2ccncc2)C=C(C(C)(C)C)C1=O
InChIKey: HCSMEIDSTDGNNY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep placental COX-2 using arachidonic acid as substrate assessed as production of PGF2alpha by enzyme immunoassay in presence of stannous chloride
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 339.44, ALogP 3.7, HBA 4, HBD 1, PSA 71.42, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1)c1c[nH]cn1
InChIKey: HYPSKNLBXKFNBB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 187.2, ALogP 1.66, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): CN(C)CCNc1ncnc2c1[nH]c1ccc(Cl)cc12
InChIKey: ILFOTNWKKUDDIJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-dihydroalprenolol from human beta2 adrenergic receptor expressed in HEK293T cells after 1 to 1.5 hrs by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 289.77, ALogP 2.74, HBA 4, HBD 2, PSA 56.84, QED 0.78
Compound (SMILES): Clc1ccc2c(NCc3ccccc3)ccnc2c1
InChIKey: IMBPMAAMRHSTEU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 268.75, ALogP 4.5, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): Cc1ccc(-c2nn3c(O)c4c(nc3c2C)CCCC4)cc1
InChIKey: HLTUDIHEFGIRAP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 293.37, ALogP 3.6, HBA 4, HBD 1, PSA 50.42, QED 0.75
Compound (SMILES): C=CCn1ccc2c3c(N)nc(N)nc3ccc21
InChIKey: IXVJSBHVUHXZIS-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 = 3084 nM (pChEMBL 5.510000228881836)
Descriptors: MW 239.28, ALogP 1.93, HBA 5, HBD 2, PSA 82.75, QED 0.67
Compound (SMILES): CCCc1cc(O)c2c3c(c(=O)oc2c1)CN(C)CC3
InChIKey: JYZGRMRMVUUYHG-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 273.33, ALogP 2.44, HBA 4, HBD 1, PSA 53.68, QED 0.85
Compound (SMILES): O=C(O)CCSSc1cccc[n+]1[O-]
InChIKey: JLQVKKHADUKOHA-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 = 3135 nM (pChEMBL 5.5)
Descriptors: MW 231.3, ALogP 1.53, HBA 4, HBD 1, PSA 64.24, QED 0.36
Compound (SMILES): Cc1cc(SC(C)(C)C)cc2c(Cl)c(C(N)=O)cnc12
InChIKey: MIGYJQPAHDLKGW-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 = 1694 nM (pChEMBL 5.769999980926514)
Descriptors: MW 308.83, ALogP 4.19, HBA 3, HBD 1, PSA 55.98, QED 0.85
Compound (SMILES): CCCc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])o3)n2)cc1
InChIKey: MQZZQJBHJQQUHF-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 = 2009 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.39, ALogP 4.52, HBA 6, HBD 1, PSA 98.27, QED 0.52
Compound (SMILES): COc1ccc(-c2csc3ncnc(Cl)c23)cc1
InChIKey: MZBKUNFWNKYKSK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 276.75, ALogP 4.02, HBA 4, HBD 0, PSA 35.01, QED 0.66
Compound (SMILES): Br.CCCCCCCCn1c2c(c(=N)c3c1CCC3)CCC2
InChIKey: NZJVBZWWHMMTAL-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 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 286.46, ALogP 4.31, HBA 2, HBD 1, PSA 28.78, QED 0.72
Compound (SMILES): C=CCC1OC(=O)c2cc(OC)cc(OC)c21
InChIKey: OGLGMRNDUSIZTA-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 = 1661 nM (pChEMBL 5.78000020980835)
Descriptors: MW 234.25, ALogP 2.49, HBA 4, HBD 0, PSA 44.76, QED 0.59
Compound (SMILES): COc1cccc2c(NN=Cc3ccccc3Cl)cc(C)nc12
InChIKey: OHFWBPQZYJCBKS-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 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 325.8, ALogP 4.65, HBA 4, HBD 1, PSA 46.51, QED 0.56
Compound (SMILES): Oc1cccc2ccc(Nc3ccccn3)nc12
InChIKey: OOARQNZKJHFUSB-UHFFFAOYSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput screening assay for inhibitors of kruppel-like factor 5 (KLF5). (Class of assay: confirmatory) [Related pubchem assays: 1700 (Primary screen.), 1834 (Confirmation screen.), 1905 (Counterscreen.), 1858 (Summary AID.)]
Measurement: IC50 = 2446 nM (pChEMBL 5.610000133514404)
Descriptors: MW 237.26, ALogP 3.08, HBA 4, HBD 2, PSA 58.04, QED 0.72
Compound (SMILES): CS(=O)(=O)c1cccc2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nc12
InChIKey: PLASAXXWYZWVPR-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 436.47, ALogP 2.16, HBA 9, HBD 0, PSA 126.86, QED 0.45