lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1.Cl
InChIKey: QYPYKZMBXDTOFR-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 247.3, ALogP 0.88, HBA 6, HBD 2, PSA 89.23, QED 0.81
Compound (SMILES): CCCCCCNC(=O)C1Cc2c([nH]c3ccc(Br)cc23)C2(CCN(Cc3ccccc3)CC2)N1
InChIKey: QSNUEMGYDMCCEY-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 = 1617 nM (pChEMBL 5.789999961853027)
Descriptors: MW 537.55, ALogP 5.63, HBA 3, HBD 3, PSA 60.16, QED 0.33
Compound (SMILES): CC(Nc1nc(Nc2ccc(F)cc2)nc(SCC(N)=O)n1)c1ccccc1
InChIKey: QSUYRZICQJWPAO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 398.47, ALogP 3.5, HBA 7, HBD 3, PSA 105.82, QED 0.5
Compound (SMILES): CCOc1ccc2c(c1)OC(c1ccccc1)(C(F)(F)F)NC2=O
InChIKey: QSYYXYKJQYFIDN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 337.3, ALogP 3.62, HBA 3, HBD 1, PSA 47.56, QED 0.93
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCOc3ccc(-c4ccccc4)cc3)CC2)c2ccc(F)cc2)CC1.Cl
InChIKey: RQKZQFXBUHCYCM-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 = 3786 nM (pChEMBL 5.420000076293945)
Descriptors: MW 544.76, ALogP 5.65, HBA 5, HBD 0, PSA 22.19, QED 0.29
Compound (SMILES): CC(C)CCNC(=O)C1Cc2c([nH]c3ccc(Br)cc23)C2(CCN(Cc3ccccc3)CC2)N1
InChIKey: RQPRPEQJANVLEJ-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 = 3367 nM (pChEMBL 5.46999979019165)
Descriptors: MW 523.52, ALogP 5.1, HBA 3, HBD 3, PSA 60.16, QED 0.42
Compound (SMILES): COc1ccc(CNc2ccc3nc(N)nc(N)c3c2)cc1
InChIKey: RQSBJSIIKPEFOX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Binding affinity to Leishmania major DHFR
Measurement: Kd = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 295.35, ALogP 2.41, HBA 6, HBD 3, PSA 99.08, QED 0.68
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)c1
InChIKey: RQZFBMJDSXGKPL-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  20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 597.61, ALogP 5.38, HBA 8, HBD 3, PSA 144.37, QED 0.22
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)cc1
InChIKey: QTOKUUORHAGPSO-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 357.84, ALogP 3.9, HBA 3, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])o1)N1CCC(Cc2ccc(C(F)(F)F)cc2)CC1
InChIKey: SGEQMSVSUBTAGL-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 = 10150 nM (pChEMBL 4.989999771118164)
Descriptors: MW 382.34, ALogP 4.3, HBA 4, HBD 0, PSA 76.59, QED 0.58
Compound (SMILES): CCOc1cc(OCC)c2ccccc2c1CNCCCCCCNCc1c(OCC)cc(OCC)c2ccccc12.CS(=O)(=O)O
InChIKey: SGHCDFFHKDPSPK-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 = 3606 nM (pChEMBL 5.440000057220459)
Descriptors: MW 572.79, ALogP 8.03, HBA 6, HBD 2, PSA 60.98, QED 0.11
Compound (SMILES): Cc1ccc(C(NC(=O)Cc2ccccc2)c2ccc3cccnc3c2O)cc1
InChIKey: SGMUTMBUJAZEJZ-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 = 5887 nM (pChEMBL 5.230000019073486)
Descriptors: MW 382.46, ALogP 4.7, HBA 3, HBD 2, PSA 62.22, QED 0.53
Compound (SMILES): COc1cc(CNCCCNc2nc(=O)c3sccc3[nH]2)c2[nH]cc(Cl)c2c1.CS(=O)(=O)O
InChIKey: UAFVTKVIXVDEHB-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 = 1257 nM (pChEMBL 5.900000095367432)
Descriptors: MW 417.92, ALogP 3.72, HBA 6, HBD 4, PSA 94.83, QED 0.33
Compound (SMILES): CCOC(=O)c1cc(=O)c2ccc(OCC#N)cc2o1
InChIKey: RZRZNTVFZHKXEM-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 = 1249 nM (pChEMBL 5.900000095367432)
Descriptors: MW 273.24, ALogP 1.87, HBA 6, HBD 0, PSA 89.53, QED 0.79
Compound (SMILES): CN(c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1)c1ccnc(N)n1.Cl
InChIKey: UBAJHLYNLKELGL-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  402 nM (pChEMBL 6.395999908447266)
Descriptors: MW 368.83, ALogP 4.12, HBA 5, HBD 3, PSA 96.17, QED 0.64
Compound (SMILES): COc1cc2nc(N3CCC(CNC(=O)c4ccc(-c5ccc(-c6noc(C)n6)cc5)cc4)CC3)nc(N)c2cc1OC
InChIKey: SABNPMBPMCFVIS-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 = 3341 nM (pChEMBL 5.480000019073486)
Descriptors: MW 579.66, ALogP 4.9, HBA 10, HBD 2, PSA 141.52, QED 0.26
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2cccc(CCN3CCC(N4CCCCC4)CC3)c2)cc1
InChIKey: SAHRGLCEKJVPRI-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 469.7, ALogP 5.1, HBA 4, HBD 1, PSA 52.65, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3C(N)=O)n2)cc1.Cl
InChIKey: TUQFZLGWZXUVCS-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  128 nM (pChEMBL 6.89300012588501)
Descriptors: MW 407.39, ALogP 2.93, HBA 8, HBD 4, PSA 165.17, QED 0.34
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc3c(c2)CCC3)CC1)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1
InChIKey: SATQECHKEAAPOP-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 = 2555 nM (pChEMBL 5.590000152587891)
Descriptors: MW 531.1, ALogP 5.41, HBA 4, HBD 2, PSA 64.68, QED 0.36
Compound (SMILES): Fc1cc(Cl)ccc1Nc1ccnc2cc(-c3ccc(CNCCN4CCOCC4)o3)ccc12
InChIKey: TUVYDGBNNXJMHB-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  383 nM (pChEMBL 6.416999816894531)
Descriptors: MW 480.97, ALogP 5.45, HBA 6, HBD 2, PSA 62.56, QED 0.33
Compound (SMILES): COc1ccc(Nc2cc(C)nc(Nc3ccc(NC(C)=O)cc3)n2)cc1
InChIKey: TVBYDSIEKSKMRS-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 = 3726 nM (pChEMBL 5.429999828338623)
Descriptors: MW 363.42, ALogP 4.24, HBA 6, HBD 3, PSA 88.17, QED 0.61
Compound (SMILES): CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.Cl.O
InChIKey: SHUFTPHVWKTNFH-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 399.97, ALogP 5.97, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)cc4)c3c2)c1
InChIKey: TVGYTAQYBIWPFW-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of full-length human GST-tagged CAMKK2 using 5FAM-AKPKGNKDYHLQTCCGSLAYRRR-amide as substrate preincubated for 30 mins followed by substrate addition measured after 120 mins by fluorescence polarization assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 392.44, ALogP 4, HBA 4, HBD 2, PSA 100.12, QED 0.55
Compound (SMILES): CC(C)Cc1c(O)nc(SCCN2CCOCC2)[nH]c1=O.Cl
InChIKey: SIJHYZMYJJJMIZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.42, ALogP 1.1, HBA 6, HBD 2, PSA 78.45, QED 0.6
Compound (SMILES): CC1CCCN(S(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccc4O)n[nH]3)cc2)C1
InChIKey: TVOQBMPUFOXILH-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 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 440.53, ALogP 3.46, HBA 5, HBD 3, PSA 115.39, QED 0.56
Compound (SMILES): Cc1ccc(Nc2nccc(Nc3ccc4c(c3)nc(Nc3cc(C(C)(C)C)on3)n4C)n2)cc1S(C)(=O)=O
InChIKey: TVQOKORJECSXIC-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  242 nM (pChEMBL 6.616000175476074)
Descriptors: MW 546.66, ALogP 5.59, HBA 11, HBD 3, PSA 139.86, QED 0.24
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(NCCc4cccnc4)nn23)cc1
InChIKey: UCMWHGMHOSHUOB-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  246 nM (pChEMBL 6.609000205993652)
Descriptors: MW 340.39, ALogP 3.32, HBA 6, HBD 1, PSA 78.9, QED 0.6
Compound (SMILES): COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)c4ccc(C5(C(F)(F)F)N=N5)cc4)CC3)c2c1
InChIKey: SIOAHXJVHRHNDR-QHCPKHFHSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 7114 nM (pChEMBL 5.150000095367432)
Descriptors: MW 513.52, ALogP 4.35, HBA 7, HBD 2, PSA 99.41, QED 0.49
Compound (SMILES): CCCN(CCC)CCCNc1ccc(C(=O)Nc2ccc(C)c(F)c2)cc1[N+](=O)[O-]
InChIKey: UDAHZXJCAIIDBO-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 = 3278 nM (pChEMBL 5.480000019073486)
Descriptors: MW 430.52, ALogP 5.22, HBA 5, HBD 2, PSA 87.51, QED 0.27
Compound (SMILES): Nc1ccc(-c2nc3cc(Cc4ccc5[nH]c(-c6ccc(N)cc6)nc5c4)ccc3[nH]2)cc1
InChIKey: SCUWNIHBUXBXKG-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 430.52, ALogP 5.53, HBA 4, HBD 4, PSA 109.4, QED 0.28
Compound (SMILES): c1cncc(-c2cc(N3CCc4ccccc4C3)nc(-c3ccncc3)n2)c1
InChIKey: SJGQAPOPJGHCLN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in Escherichia coli pre-incubated for 5 mins before regenerating cofactor solution addition using Diethoxyfluorescein/7-Benzyloxyquinoline as substrate by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 365.44, ALogP 4.16, HBA 5, HBD 0, PSA 54.8, QED 0.55
Compound (SMILES): CCCCOc1ccc(C(=O)C(CCC(CNC(C)(C)C)C(=O)c2ccc(OCCCC)cc2)CNC(C)(C)C)cc1.Cl
InChIKey: TWPFBFHPWLKQJO-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 = 3379 nM (pChEMBL 5.46999979019165)
Descriptors: MW 580.85, ALogP 7.9, HBA 6, HBD 2, PSA 76.66, QED 0.13
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCCN4CCOCC4)c(=N)n(CCc4ccccc4)c3nc12
InChIKey: SDINGFXVXNJCRR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 486.58, ALogP 1.74, HBA 8, HBD 2, PSA 104.72, QED 0.39
Compound (SMILES): Clc1cc(Cl)c2c(c1)C(NCCCNc1nc3ccccc3[nH]1)CCO2
InChIKey: SJUQWCNEVSZOJF-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 = 4566 nM (pChEMBL 5.340000152587891)
Descriptors: MW 391.3, ALogP 4.79, HBA 4, HBD 3, PSA 61.97, QED 0.53
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(-c3cccc(Cl)c3)ncc(OCCCNCCc3c[nH]cn3)c21.O=C(O)C(F)(F)F
InChIKey: TWQUTGLJOQMZRD-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  138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 507.99, ALogP 3.73, HBA 10, HBD 3, PSA 145.59, QED 0.23
Compound (SMILES): O=C(O)C(F)(F)F.O=C1OC(c2ccccc2)(c2ccccc2)CN1CC1CCN(Cc2ccc(O)c(Cl)c2)CC1
InChIKey: SDQRUYNHMQSZDP-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 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 477, ALogP 5.65, HBA 4, HBD 1, PSA 53.01, QED 0.5
Compound (SMILES): Cl.N=c1c2c(n(Cc3ccc(Cl)cc3Cl)c3c1CCC3)CCCC2
InChIKey: SXACIBZJAIIGBV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.29, ALogP 4.69, HBA 2, HBD 1, PSA 28.78, QED 0.82
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3nccs3)cc2)cc1
InChIKey: SXCHJDRPGJOJJZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 447.54, ALogP 3.38, HBA 7, HBD 1, PSA 97.83, QED 0.54
Compound (SMILES): C[C@H](Cc1ccc(Oc2ccc(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2)cc1)NC[C@H](O)c1cccc(Cl)c1.Cl
InChIKey: TXAIHVRXMSLWCH-USHFZQNASA-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 = 5974 nM (pChEMBL 5.21999979019165)
Descriptors: MW 593.6, ALogP 7.29, HBA 5, HBD 4, PSA 73.75, QED 0.12
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1Cl
InChIKey: TXKAUDBYYFLZJL-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 = 179.9 nM (pChEMBL 6.75)
Descriptors: MW 438.92, ALogP 3.81, HBA 7, HBD 3, PSA 91.41, QED 0.54
Compound (SMILES): Cc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)CC(c2ccccc2)c2ccccc2)n1
InChIKey: SEEKOFLULMNCCQ-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 = 6364 nM (pChEMBL 5.199999809265137)
Descriptors: MW 413.48, ALogP 3.73, HBA 5, HBD 2, PSA 92.67, QED 0.5
Compound (SMILES): Cc1ccc(Nc2nc3cc(N(C)c4ccnc(Nc5cccc(CCS(C)(=O)=O)c5)n4)ccc3n2C)cc1.O=C(O)C(F)(F)F
InChIKey: SEJUEIITVMVBSJ-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  160 nM (pChEMBL 6.796000003814697)
Descriptors: MW 541.68, ALogP 5.51, HBA 9, HBD 2, PSA 105.04, QED 0.25
Compound (SMILES): O=C(Cc1ccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)cc1)Nc1ccc(C(F)(F)F)cc1
InChIKey: SEOKKQHXOQKAFV-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  167 nM (pChEMBL 6.7769999504089355)
Descriptors: MW 503.49, ALogP 6.04, HBA 6, HBD 4, PSA 107.62, QED 0.22
Compound (SMILES): CN1CCC=C(C(=O)NCC(C)(C)c2nc(-c3ccc(Cl)c(O)c3)c(-c3ccncc3)[nH]2)C1.Cl
InChIKey: UFHJAGYSQIGGFL-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  213 nM (pChEMBL 6.671999931335449)
Descriptors: MW 465.99, ALogP 4.15, HBA 5, HBD 3, PSA 94.14, QED 0.51
Compound (SMILES): CN(c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1)c1ccnc(NCCN2CCOCC2)n1.O=C(O)C(F)(F)F
InChIKey: SXRJODPHWPWJNA-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  520 nM (pChEMBL 6.283999919891357)
Descriptors: MW 533.53, ALogP 4.79, HBA 7, HBD 3, PSA 94.65, QED 0.36
Compound (SMILES): O=C(NCCCN1CCCCC1)c1cccc(Nc2nccc(Nc3ccc(Oc4ccccc4)cc3)n2)c1
InChIKey: TYPRKGIWJQJJAT-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  243 nM (pChEMBL 6.613999843597412)
Descriptors: MW 522.65, ALogP 6.36, HBA 7, HBD 3, PSA 91.41, QED 0.2
Compound (SMILES): CC(=NNC(S)=NC(c1ccccc1)c1ccccc1)c1ccccn1
InChIKey: TYRXGZULJNTVHY-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 = 2595 nM (pChEMBL 5.590000152587891)
Descriptors: MW 360.49, ALogP 4.47, HBA 3, HBD 2, PSA 49.64, QED 0.31
Compound (SMILES): COc1cc(F)c2ncc(Cl)c(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1.Cl
InChIKey: SFLNUEYQVTVWTC-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 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 486.98, ALogP 4, HBA 7, HBD 1, PSA 68.74, QED 0.54
Compound (SMILES): O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: SFSBGPFLICSJSQ-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 = 15634 nM (pChEMBL 4.809999942779541)
Descriptors: MW 440.89, ALogP 4.42, HBA 6, HBD 1, PSA 91.86, QED 0.45
Compound (SMILES): Cc1cc(OCCCN2CCCCC2C)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(Cl)cc(C#N)c1
InChIKey: TZLFDBMYRJBFKW-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 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 594.54, ALogP 7.07, HBA 6, HBD 1, PSA 91.66, QED 0.19
Compound (SMILES): CCOCCCn1c(=N)c(C(=O)NC(C)c2ccccc2)cc2c(=O)n3cccc(C)c3nc21
InChIKey: UGJINWMKJNWTIK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 459.55, ALogP 3.35, HBA 7, HBD 2, PSA 101.48, QED 0.31
Compound (SMILES): Oc1c(C(Nc2ccccn2)c2ccco2)cc(Cl)c2cccnc12
InChIKey: SZEZEZHDZJZXEC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged BRAF V600E mutant expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 351.79, ALogP 4.78, HBA 5, HBD 2, PSA 71.18, QED 0.55
Compound (SMILES): CCN(CCO)Cc1ccc(-c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: UTCCXTXZVFZLPR-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 = 1912 nM (pChEMBL 5.71999979019165)
Descriptors: MW 461.59, ALogP 4.52, HBA 5, HBD 2, PSA 82.53, QED 0.38
Compound (SMILES): O=C(Nc1cccc(-c2nn3ncccc3c2-c2ccnc(Nc3cccnc3)n2)c1)c1c(F)cccc1F
InChIKey: UNLLDSOHQDJGOG-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 = 14740 nM (pChEMBL 4.829999923706055)
Descriptors: MW 520.5, ALogP 5.52, HBA 8, HBD 2, PSA 109.99, QED 0.3
Compound (SMILES): Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)n1
InChIKey: UHHVAZLGQURRJM-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 = 5363 nM (pChEMBL 5.269999980926514)
Descriptors: MW 387.49, ALogP 4.31, HBA 5, HBD 2, PSA 70.15, QED 0.66
Compound (SMILES): COc1cccc(CNCC(C)(C)c2nc(-c3ccc(Cl)c(O)c3)c(-c3ccncc3)[nH]2)c1.Cl
InChIKey: UHMVCTTWSGHEPR-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  275 nM (pChEMBL 6.560999870300293)
Descriptors: MW 462.98, ALogP 5.57, HBA 5, HBD 3, PSA 83.06, QED 0.32
Compound (SMILES): Nc1nc(N)c2c(ccc3c2ccn3Cc2ccccn2)n1
InChIKey: SVKZTQKOMJSARQ-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 = 559 nM (pChEMBL 6.25)
Descriptors: MW 290.33, ALogP 2.19, HBA 6, HBD 2, PSA 95.64, QED 0.59
Compound (SMILES): COc1cc2nc(N3CCC(CNCc4ccc(-c5ccc(C(F)(F)F)cc5)cc4)CC3)nc(N)c2cc1OC
InChIKey: UONBOYSLZUGXKE-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 = 2063 nM (pChEMBL 5.690000057220459)
Descriptors: MW 551.61, ALogP 5.92, HBA 7, HBD 2, PSA 85.53, QED 0.28
Compound (SMILES): CN1CCN(c2cc3c(cc2Br)CCN3C(=O)Nc2ccc(-c3cnc4ccccc4c3)cc2)CC1
InChIKey: SWBHGWRSYWUKET-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 = 2039 nM (pChEMBL 5.690000057220459)
Descriptors: MW 542.48, ALogP 6.01, HBA 4, HBD 1, PSA 51.71, QED 0.34
Compound (SMILES): Cc1nc(N/C(N)=N/C(=O)NC2CCCCC2)nc2ccccc12
InChIKey: UIMLXGUORUFPOZ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 326.4, ALogP 2.71, HBA 3, HBD 3, PSA 105.29, QED 0.58
Compound (SMILES): COc1ccc(-c2cnn3ccc(Nc4cc(OC)c(OC)c(OC)c4)nc23)cc1OC
InChIKey: UIOPHZBCCOAVTE-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  157 nM (pChEMBL 6.803999900817871)
Descriptors: MW 436.47, ALogP 4.18, HBA 9, HBD 1, PSA 88.37, QED 0.44
Compound (SMILES): CCC(=O)NC(c1ccco1)c1cc(Cl)c2cccnc2c1O
InChIKey: UPLAQKIMKDWICQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 330.77, ALogP 3.8, HBA 4, HBD 2, PSA 75.36, QED 0.76
Compound (SMILES): COc1ccc(Nc2nc(N3CCCC3)c3ccccc3n2)cc1.Cl
InChIKey: SQNXCAUHFCLHTK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.4, ALogP 3.98, HBA 5, HBD 1, PSA 50.28, QED 0.79
Compound (SMILES): O=C(CCc1ccco1)NC1CCN(CC2(c3ccc(Cl)cc3)CCC2)CC1
InChIKey: SQSMBCLFXHSESJ-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 400.95, ALogP 4.57, HBA 3, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): COc1ccccc1CNc1nc(Nc2ccccc2C)nc2ccccc12
InChIKey: UJCSIJJTGHOFQB-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 = 8663 nM (pChEMBL 5.059999942779541)
Descriptors: MW 370.46, ALogP 5.3, HBA 5, HBD 2, PSA 59.07, QED 0.48
Compound (SMILES): CN(C)CCNCc1ccc(-c2ccc3c(Nc4ccc(Cl)cc4F)ccnc3c2)o1
InChIKey: SQVAAFGJEOMTHQ-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  374 nM (pChEMBL 6.427000045776367)
Descriptors: MW 438.93, ALogP 5.68, HBA 5, HBD 2, PSA 53.33, QED 0.35
Compound (SMILES): CCCCCCCc1c(C)nc2cccc(OC)c2c1O
InChIKey: UQERIFLFYMXWLO-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 = 3789 nM (pChEMBL 5.420000076293945)
Descriptors: MW 287.4, ALogP 4.77, HBA 3, HBD 1, PSA 42.35, QED 0.75
Compound (SMILES): Cl.c1ccc(Oc2ccc(Nc3ccnc(Nc4ccc(OCCN5CCCCC5)cc4)n3)cc2)cc1
InChIKey: UQEUGIBBLZDGSF-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  701 nM (pChEMBL 6.1539998054504395)
Descriptors: MW 481.6, ALogP 6.62, HBA 7, HBD 2, PSA 71.54, QED 0.26
Compound (SMILES): Cc1[nH]c(C)c(-c2ccc(OCc3cccc(C(F)(F)F)c3)nc2)c(=O)c1Br
InChIKey: SKSSJLUQENPPMH-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 = 3143 nM (pChEMBL 5.5)
Descriptors: MW 453.26, ALogP 5.41, HBA 3, HBD 1, PSA 54.98, QED 0.57
Compound (SMILES): CC(Cc1ccc(OCCCCOc2ccccc2)cc1)NCCC1CCCN1C
InChIKey: SRQRTWAZOHAZBY-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 = 1938 nM (pChEMBL 5.710000038146973)
Descriptors: MW 410.6, ALogP 4.93, HBA 4, HBD 1, PSA 33.73, QED 0.47
Compound (SMILES): COCCn1c(C)nc2ccccc2c1=O
InChIKey: SLRRNHXGUZBHNV-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 218.26, ALogP 1.35, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Oc2cccnc2)cc1)C1CCN(Cc2cc(Cl)ccc2O)CC1
InChIKey: SMCOOOYSEWGAID-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 437.93, ALogP 5.08, HBA 5, HBD 2, PSA 74.69, QED 0.56
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1nn(CCCN2CCC(N3CCCC3)CC2)cc1-c1ccc(Cl)c(Cl)c1
InChIKey: URELRJZGFLTICO-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 = 6057 nM (pChEMBL 5.21999979019165)
Descriptors: MW 554.57, ALogP 6.08, HBA 5, HBD 0, PSA 44.61, QED 0.32
Compound (SMILES): Cc1cccc(Nc2nc(N)c3ccccc3n2)c1.Cl
InChIKey: URIFTLQWGKMTKA-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 250.31, ALogP 3.26, HBA 4, HBD 2, PSA 63.83, QED 0.73
Compound (SMILES): COCCNCc1cccc(-c2ccc3c(Nc4cc(O)c(Cl)cc4F)ccnc3c2)c1
InChIKey: URIKZWGHHSXACD-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  436 nM (pChEMBL 6.361000061035156)
Descriptors: MW 451.93, ALogP 5.88, HBA 5, HBD 3, PSA 66.41, QED 0.29
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1.Cl
InChIKey: ULDIOIVYMNDHJH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 488.61, ALogP 5.35, HBA 7, HBD 1, PSA 76.46, QED 0.3
Compound (SMILES): CC(C)(CNCc1ccc(F)c(F)c1)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccncc2)[nH]1.Cl
InChIKey: SMFNSNFOYBQYCQ-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  451 nM (pChEMBL 6.3460001945495605)
Descriptors: MW 468.94, ALogP 5.84, HBA 4, HBD 3, PSA 73.83, QED 0.32
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccnc4C(N)=O)n3)cc2)CC1.Cl
InChIKey: SMIYHLRCHULOJN-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 438.92, ALogP 2.86, HBA 8, HBD 3, PSA 112.3, QED 0.54
Compound (SMILES): Oc1cccc(-c2cnc3ccc(NCc4ccc(F)cc4)nn23)c1
InChIKey: STAFFEHOZFSGGL-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  115 nM (pChEMBL 6.939000129699707)
Descriptors: MW 334.35, ALogP 3.85, HBA 5, HBD 2, PSA 62.45, QED 0.59
Compound (SMILES): S=C(NCCN1CCOCC1)Nc1ccccc1
InChIKey: ULYUELUHTXYHQQ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR Colorimetric assay for the identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957, AID1958, AID1992, AID2074, AID2082, AID2083]
Measurement: Ki  64300 nM (pChEMBL 4.191999912261963)
Descriptors: MW 265.38, ALogP 1.31, HBA 3, HBD 2, PSA 36.53, QED 0.8
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1
InChIKey: RIUBYVIQQWWKMP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 after 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.4, ALogP 4.61, HBA 6, HBD 2, PSA 74.56, QED 0.38
Compound (SMILES): COc1ccc(Nc2ncc(Cl)c(Nc3cccnc3C(N)=O)n2)cc1N1CCN(C)CC1.Cl
InChIKey: QLHWTLWHBOFAJI-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 = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 468.95, ALogP 2.87, HBA 9, HBD 3, PSA 121.53, QED 0.48
Compound (SMILES): CCCCOc1ccc(CNCCCCCCNCc2ccc(OCCCC)c3ccccc23)c2ccccc12.CS(=O)(=O)O
InChIKey: RJKHGGBUWQMYSU-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 = 3097 nM (pChEMBL 5.510000228881836)
Descriptors: MW 540.79, ALogP 8.79, HBA 4, HBD 2, PSA 42.52, QED 0.12
Compound (SMILES): COc1cccc2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nc12
InChIKey: QMFNQLFSFQJFTO-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7030 nM (pChEMBL 5.150000095367432)
Descriptors: MW 388.41, ALogP 2.77, HBA 8, HBD 0, PSA 101.95, QED 0.5
Compound (SMILES): C=CC(C)C1OC(=O)c2cc(OC)cc(OC)c21
InChIKey: REDMJMNSWHJJAD-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 = 1026 nM (pChEMBL 5.989999771118164)
Descriptors: MW 248.28, ALogP 2.74, HBA 4, HBD 0, PSA 44.76, QED 0.61
Compound (SMILES): CN(CCO)Cc1ccc(-c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: QFJSCYBXHCINBH-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 = 1153 nM (pChEMBL 5.940000057220459)
Descriptors: MW 447.56, ALogP 4.13, HBA 5, HBD 2, PSA 82.53, QED 0.42
Compound (SMILES): COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5c(F)ccc(F)c5[nH]4)CC3)c2c1.O=C(O)C(=O)O
InChIKey: RKJAQFLMKSQABB-UQIIZPHYSA-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 = 8640 nM (pChEMBL 5.059999942779541)
Descriptors: MW 466.53, ALogP 4.29, HBA 5, HBD 3, PSA 73.41, QED 0.38
Compound (SMILES): Cc1c(Cl)ccc2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nc12
InChIKey: QFRRLZBHXWXLOR-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 = 4768 nM (pChEMBL 5.320000171661377)
Descriptors: MW 406.85, ALogP 3.72, HBA 7, HBD 0, PSA 92.72, QED 0.49