lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CC(c1cccc(Cl)c1)c1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1
InChIKey: QPWWAOMXYPIDOY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Receptor. (Class of assay: confirmatory) [Related pubchem assays: 856, 736 ]
Measurement: IC50 = 922 nM (pChEMBL 6.039999961853027)
Descriptors: MW 415.72, ALogP 5.98, HBA 3, HBD 0, PSA 49.57, QED 0.48
Compound (SMILES): Cl.Nc1ccc(-c2nc3c(ccc4ccccc43)[nH]2)cc1
InChIKey: QVRRIAIRRRODLE-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 259.31, ALogP 3.97, HBA 2, HBD 2, PSA 54.7, QED 0.51
Compound (SMILES): COc1ccc(-n2cc(CNCCCn3ccnc3)c(-c3cccc(F)c3)n2)cc1
InChIKey: QVTUDHZHEGJPFN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 405.48, ALogP 4.06, HBA 6, HBD 1, PSA 56.9, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NC1CCC(N2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIKey: QWHLMDSKHGEWEE-WUXMJOGZSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 13489 nM (pChEMBL 4.869999885559082)
Descriptors: MW 496.48, ALogP 6.79, HBA 2, HBD 2, PSA 48.13, QED 0.38
Compound (SMILES): Cc1cc(Nc2cccc(C(F)(F)F)c2)nc(NCc2ccccc2)n1
InChIKey: RUKILQLRHUKCHY-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 4102 nM (pChEMBL 5.389999866485596)
Descriptors: MW 358.37, ALogP 5.16, HBA 4, HBD 2, PSA 49.84, QED 0.66
Compound (SMILES): COc1ccc(C(=O)Nc2nonc2-c2ccc(OC)c(OC)c2)cc1Cl
InChIKey: RUPCNQRICRCGRU-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 389.8, ALogP 3.67, HBA 7, HBD 1, PSA 95.71, QED 0.69
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1CN1CCN(c2ccc(F)cc2)CC1.Cl
InChIKey: RVCMOXTVFYPAQP-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 470.59, ALogP 4.87, HBA 4, HBD 2, PSA 43.53, QED 0.44
Compound (SMILES): CS(=O)(=O)Cc1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)cc1
InChIKey: QRJBNMBSWCGOOZ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 2941 nM (pChEMBL 5.53000020980835)
Descriptors: MW 610.65, ALogP 6.28, HBA 8, HBD 2, PSA 118.35, QED 0.21
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2ccc(Br)cc2)o1
InChIKey: ROOVJNIBQBDWFK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 441.33, ALogP 4.79, HBA 4, HBD 1, PSA 54.71, QED 0.62
Compound (SMILES): Br.CCCCCCCCn1ccc(=N)cc1
InChIKey: QRURJWKZGCMJPL-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 206.33, ALogP 3.33, HBA 2, HBD 1, PSA 28.78, QED 0.66
Compound (SMILES): COc1ccccc1-c1nc2c(ccc3nc(N)nc(N)c32)[nH]1
InChIKey: QRYZGJSIMXXEQI-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 4133 nM (pChEMBL 5.380000114440918)
Descriptors: MW 306.33, ALogP 2.35, HBA 6, HBD 3, PSA 115.73, QED 0.52
Compound (SMILES): COc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1.Cl
InChIKey: QYPYKZMBXDTOFR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
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: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 1845 nM (pChEMBL 5.730000019073486)
Descriptors: MW 537.55, ALogP 5.63, HBA 3, HBD 3, PSA 60.16, QED 0.33
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCOc3ccc(-c4ccccc4)cc3)CC2)c2ccc(F)cc2)CC1.Cl
InChIKey: RQKZQFXBUHCYCM-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 3662 nM (pChEMBL 5.440000057220459)
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: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 3014 nM (pChEMBL 5.519999980926514)
Descriptors: MW 523.52, ALogP 5.1, HBA 3, HBD 3, PSA 60.16, QED 0.42
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)cc1
InChIKey: QTOKUUORHAGPSO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
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: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 6475 nM (pChEMBL 5.190000057220459)
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: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 3632 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: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 4627 nM (pChEMBL 5.329999923706055)
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: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 1685 nM (pChEMBL 5.769999980926514)
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: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 273.24, ALogP 1.87, HBA 6, HBD 0, PSA 89.53, QED 0.79
Compound (SMILES): COc1cc2nc(N3CCC(CNC(=O)c4ccc(-c5ccc(-c6noc(C)n6)cc5)cc4)CC3)nc(N)c2cc1OC
InChIKey: SABNPMBPMCFVIS-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
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: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 3752 nM (pChEMBL 5.429999828338623)
Descriptors: MW 469.7, ALogP 5.1, HBA 4, HBD 1, PSA 52.65, QED 0.58
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc3c(c2)CCC3)CC1)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1
InChIKey: SATQECHKEAAPOP-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 2627 nM (pChEMBL 5.579999923706055)
Descriptors: MW 531.1, ALogP 5.41, HBA 4, HBD 2, PSA 64.68, QED 0.36
Compound (SMILES): COc1ccc(Nc2cc(C)nc(Nc3ccc(NC(C)=O)cc3)n2)cc1
InChIKey: TVBYDSIEKSKMRS-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 3143 nM (pChEMBL 5.5)
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: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.97, ALogP 5.97, HBA 4, HBD 1, PSA 37.39, QED 0.45
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: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 10343 nM (pChEMBL 4.989999771118164)
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: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 2702 nM (pChEMBL 5.570000171661377)
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: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 430.52, ALogP 5.53, HBA 4, HBD 4, PSA 109.4, QED 0.28
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: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 3574 nM (pChEMBL 5.449999809265137)
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
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: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 4854 nM (pChEMBL 5.309999942779541)
Descriptors: MW 391.3, ALogP 4.79, HBA 4, HBD 3, PSA 61.97, QED 0.53
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: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 1738 nM (pChEMBL 5.760000228881836)
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: 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 347.29, ALogP 4.69, HBA 2, HBD 1, PSA 28.78, QED 0.82
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: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 3339 nM (pChEMBL 5.480000019073486)
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 human full length PKMYT1 expressed in HEK293 cells using EFS (247 to 259 residues) as substrate after 1 hr by fluorescence polarization immunoasay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
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: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 3473 nM (pChEMBL 5.460000038146973)
Descriptors: MW 413.48, ALogP 3.73, HBA 5, HBD 2, PSA 92.67, QED 0.5
Compound (SMILES): CC(=NNC(S)=NC(c1ccccc1)c1ccccc1)c1ccccn1
InChIKey: TYRXGZULJNTVHY-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 1629 nM (pChEMBL 5.789999961853027)
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: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
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: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 10968 nM (pChEMBL 4.960000038146973)
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: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 1126 nM (pChEMBL 5.949999809265137)
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: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
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: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human GST-tagged Mcl1 expressed in Escherichia coli BL21 using FITC-AHA-MRPEIWIAQELRRIGDEFNA-[NH2] after 20 mins by fluorescence polarization 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: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 2093 nM (pChEMBL 5.679999828338623)
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 human full length PKMYT1 expressed in HEK293 cells using EFS (247 to 259 residues) as substrate after 1 hr by fluorescence polarization immunoasay
Measurement: IC50 = 7560 nM (pChEMBL 5.119999885559082)
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: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 6394 nM (pChEMBL 5.190000057220459)
Descriptors: MW 387.49, ALogP 4.31, HBA 5, HBD 2, PSA 70.15, QED 0.66
Compound (SMILES): Nc1nc(N)c2c(ccc3c2ccn3Cc2ccccn2)n1
InChIKey: SVKZTQKOMJSARQ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 662 nM (pChEMBL 6.179999828338623)
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: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 1875 nM (pChEMBL 5.730000019073486)
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: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 1916 nM (pChEMBL 5.71999979019165)
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: 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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 326.4, ALogP 2.71, HBA 3, HBD 3, PSA 105.29, QED 0.58
Compound (SMILES): CCC(=O)NC(c1ccco1)c1cc(Cl)c2cccnc2c1O
InChIKey: UPLAQKIMKDWICQ-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Measure Toxicity of Compounds Not in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007, AID434946]
Measurement: EC50 = 19087 nM (pChEMBL 4.71999979019165)
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: 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 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: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 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: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 370.46, ALogP 5.3, HBA 5, HBD 2, PSA 59.07, QED 0.48
Compound (SMILES): CCCCCCCc1c(C)nc2cccc(OC)c2c1O
InChIKey: UQERIFLFYMXWLO-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 4174 nM (pChEMBL 5.380000114440918)
Descriptors: MW 287.4, ALogP 4.77, HBA 3, HBD 1, PSA 42.35, QED 0.75
Compound (SMILES): Cc1[nH]c(C)c(-c2ccc(OCc3cccc(C(F)(F)F)c3)nc2)c(=O)c1Br
InChIKey: SKSSJLUQENPPMH-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 4021 nM (pChEMBL 5.400000095367432)
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: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 1213 nM (pChEMBL 5.920000076293945)
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: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 218.26, ALogP 1.35, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1nn(CCCN2CCC(N3CCCC3)CC2)cc1-c1ccc(Cl)c(Cl)c1
InChIKey: URELRJZGFLTICO-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 4104 nM (pChEMBL 5.389999866485596)
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: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 250.31, ALogP 3.26, HBA 4, HBD 2, PSA 63.83, QED 0.73
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1.Cl
InChIKey: ULDIOIVYMNDHJH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 488.61, ALogP 5.35, HBA 7, HBD 1, PSA 76.46, QED 0.3
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccnc4C(N)=O)n3)cc2)CC1.Cl
InChIKey: SMIYHLRCHULOJN-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 438.92, ALogP 2.86, HBA 8, HBD 3, PSA 112.3, QED 0.54
Compound (SMILES): COc1ccc(Nc2ncc(Cl)c(Nc3cccnc3C(N)=O)n2)cc1N1CCN(C)CC1.Cl
InChIKey: QLHWTLWHBOFAJI-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  86 nM (pChEMBL 7.065999984741211)
Descriptors: MW 468.95, ALogP 2.87, HBA 9, HBD 3, PSA 121.53, QED 0.48
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 Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 23450 nM (pChEMBL 4.630000114440918)
Descriptors: MW 388.41, ALogP 2.77, HBA 8, HBD 0, PSA 101.95, QED 0.5
Compound (SMILES): COc1ccc(C(=O)NC(c2ccc(Cl)cc2Cl)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: QVNAHIYRPRUQQY-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 487.77, ALogP 6.43, HBA 4, HBD 2, PSA 71.45, QED 0.34
Compound (SMILES): N#CC(c1cccc(Cl)c1)c1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1
InChIKey: QPWWAOMXYPIDOY-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 415.72, ALogP 5.98, HBA 3, HBD 0, PSA 49.57, QED 0.48
Compound (SMILES): Cl.Nc1ccc(-c2nc3c(ccc4ccccc43)[nH]2)cc1
InChIKey: QVRRIAIRRRODLE-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 259.31, ALogP 3.97, HBA 2, HBD 2, PSA 54.7, QED 0.51
Compound (SMILES): COc1ccc(-n2cc(CNCCCn3ccnc3)c(-c3cccc(F)c3)n2)cc1
InChIKey: QVTUDHZHEGJPFN-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 405.48, ALogP 4.06, HBA 6, HBD 1, PSA 56.9, QED 0.43
Compound (SMILES): COc1ccc(C(=O)Nc2nonc2-c2ccc(OC)c(OC)c2)cc1Cl
InChIKey: RUPCNQRICRCGRU-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 389.8, ALogP 3.67, HBA 7, HBD 1, PSA 95.71, QED 0.69
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1CN1CCN(c2ccc(F)cc2)CC1.Cl
InChIKey: RVCMOXTVFYPAQP-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 470.59, ALogP 4.87, HBA 4, HBD 2, PSA 43.53, QED 0.44
Compound (SMILES): CS(=O)(=O)Cc1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)cc1
InChIKey: QRJBNMBSWCGOOZ-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  276 nM (pChEMBL 6.559000015258789)
Descriptors: MW 610.65, ALogP 6.28, HBA 8, HBD 2, PSA 118.35, QED 0.21
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2ccc(Br)cc2)o1
InChIKey: ROOVJNIBQBDWFK-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 441.33, ALogP 4.79, HBA 4, HBD 1, PSA 54.71, QED 0.62
Compound (SMILES): Br.CCCCCCCCn1ccc(=N)cc1
InChIKey: QRURJWKZGCMJPL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 206.33, ALogP 3.33, HBA 2, HBD 1, PSA 28.78, QED 0.66
Compound (SMILES): CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.Cl.O
InChIKey: SHUFTPHVWKTNFH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.97, ALogP 5.97, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): Nc1ccc(-c2nc3cc(Cc4ccc5[nH]c(-c6ccc(N)cc6)nc5c4)ccc3[nH]2)cc1
InChIKey: SCUWNIHBUXBXKG-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Binding affinity to human recombinant Ecto-5'-nucleotidase assessed as inhibition constant
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 430.52, ALogP 5.53, HBA 4, HBD 4, PSA 109.4, QED 0.28
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCCN4CCOCC4)c(=N)n(CCc4ccccc4)c3nc12
InChIKey: SDINGFXVXNJCRR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 486.58, ALogP 1.74, HBA 8, HBD 2, PSA 104.72, QED 0.39
Compound (SMILES): Cl.N=c1c2c(n(Cc3ccc(Cl)cc3Cl)c3c1CCC3)CCCC2
InChIKey: SXACIBZJAIIGBV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 347.29, ALogP 4.69, HBA 2, HBD 1, PSA 28.78, QED 0.82
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: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 438.92, ALogP 3.81, HBA 7, HBD 3, PSA 91.41, QED 0.54
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: IC50 = 18880 nM (pChEMBL 4.71999979019165)
Descriptors: MW 520.5, ALogP 5.52, HBA 8, HBD 2, PSA 109.99, QED 0.3
Compound (SMILES): Cc1nc(N/C(N)=N/C(=O)NC2CCCCC2)nc2ccccc12
InChIKey: UIMLXGUORUFPOZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.4, ALogP 2.71, HBA 3, HBD 3, PSA 105.29, QED 0.58
Compound (SMILES): CCC(=O)NC(c1ccco1)c1cc(Cl)c2cccnc2c1O
InChIKey: UPLAQKIMKDWICQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
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: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 400.95, ALogP 4.57, HBA 3, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): COCCn1c(C)nc2ccccc2c1=O
InChIKey: SLRRNHXGUZBHNV-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 218.26, ALogP 1.35, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): Cc1cccc(Nc2nc(N)c3ccccc3n2)c1.Cl
InChIKey: URIFTLQWGKMTKA-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 250.31, ALogP 3.26, HBA 4, HBD 2, PSA 63.83, QED 0.73