lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)COc1ccc2ccccc2c1CNCCCCCCNCc1c(OCC(C)C)ccc2ccccc12.CS(=O)(=O)O
InChIKey: QFWUKWVTXDYYGU-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 = 5891 nM (pChEMBL 5.230000019073486)
Descriptors: MW 540.79, ALogP 8.5, HBA 4, HBD 2, PSA 42.52, QED 0.13
Compound (SMILES): CN(C)Cc1cccc(-c2ccc(NC(=O)c3ccc4c(=O)n(Cc5ccoc5)cnc4c3)cc2)c1
InChIKey: REVDWLOOGXCZMC-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 = 8656 nM (pChEMBL 5.059999942779541)
Descriptors: MW 478.55, ALogP 5.02, HBA 6, HBD 1, PSA 80.37, QED 0.36
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(-c3cccc(Cl)c3)ncc(OCCCNCc3cnc(C)nc3N)c21.O=C(O)C(F)(F)F
InChIKey: QUNCZTSOWCAKDM-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK4.   (Class of assay: confirmatory) 
Measurement: IC50  145 nM (pChEMBL 6.839000225067139)
Descriptors: MW 535.01, ALogP 3.64, HBA 12, HBD 3, PSA 168.71, QED 0.22
Compound (SMILES): O=C(Nc1cccc(-c2nn3ncccc3c2-c2ccnc(Nc3cccc(-c4cnco4)c3)n2)c1)c1c(F)cccc1F
InChIKey: QVADRWRKBCWCTJ-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK4.   (Class of assay: confirmatory) 
Measurement: IC50  145 nM (pChEMBL 6.839000225067139)
Descriptors: MW 586.56, ALogP 6.78, HBA 9, HBD 2, PSA 123.13, QED 0.21
Compound (SMILES): COc1ccc(C(=O)NC(c2ccc(Cl)cc2Cl)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: QVNAHIYRPRUQQY-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 487.77, ALogP 6.43, HBA 4, HBD 2, PSA 71.45, QED 0.34
Compound (SMILES): FC(F)(F)c1ccc2[nH]c(-c3ccc(-c4ccc(CN5CCN(c6ccncc6)CC5)cc4)cc3)nc2c1.O=C(O)C(F)(F)F
InChIKey: RTCGGTLJIMBKDH-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 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 513.57, ALogP 6.63, HBA 4, HBD 1, PSA 48.05, QED 0.29
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: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based Screen to Identify Antagonists of CRE-BLA. (Class of assay: confirmatory) [Related pubchem assays: 729, 851, 736, 843 ]
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 415.72, ALogP 5.98, HBA 3, HBD 0, PSA 49.57, QED 0.48
Compound (SMILES): O=C(c1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)n(Cc2ccc(Cl)cc2)c1)c1cc(F)ccc1O
InChIKey: QQBYHDMOTOEOJI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 525.36, ALogP 5.21, HBA 5, HBD 2, PSA 88.4, QED 0.32
Compound (SMILES): Cl.Nc1ccc(-c2nc3c(ccc4ccccc43)[nH]2)cc1
InChIKey: QVRRIAIRRRODLE-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
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: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
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): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NC1CCC(N2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIKey: QWHLMDSKHGEWEE-WUXMJOGZSA-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 = 8226 nM (pChEMBL 5.079999923706055)
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: 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 = 4818 nM (pChEMBL 5.320000171661377)
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: 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 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: 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 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: 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 > 23000 nM (pChEMBL 4.638000011444092)
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: 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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 441.33, ALogP 4.79, HBA 4, HBD 1, PSA 54.71, QED 0.62
Compound (SMILES): O=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3ccc(-c4cc[nH]n4)cc3)n2)c1)c1c(F)cccc1F
InChIKey: RVGJRFNNEGMRJM-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK4.   (Class of assay: confirmatory) 
Measurement: IC50  307 nM (pChEMBL 6.513000011444092)
Descriptors: MW 584.59, ALogP 7.12, HBA 7, HBD 3, PSA 112.89, QED 0.18
Compound (SMILES): Br.CCCCCCCCn1ccc(=N)cc1
InChIKey: QRURJWKZGCMJPL-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
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: 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 = 7166 nM (pChEMBL 5.139999866485596)
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: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
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: 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 = 2231 nM (pChEMBL 5.650000095367432)
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: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 398.47, ALogP 3.5, HBA 7, HBD 3, PSA 105.82, QED 0.5
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCOc3ccc(-c4ccccc4)cc3)CC2)c2ccc(F)cc2)CC1.Cl
InChIKey: RQKZQFXBUHCYCM-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 = 3592 nM (pChEMBL 5.449999809265137)
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: 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 = 3779 nM (pChEMBL 5.420000076293945)
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: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Binding affinity to Leishmania major pteridine reductase 1
Measurement: Kd = 2850 nM (pChEMBL 5.539999961853027)
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 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK4.   (Class of assay: confirmatory) 
Measurement: IC50  51 nM (pChEMBL 7.291999816894531)
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: 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 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: 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 = 7792 nM (pChEMBL 5.110000133514404)
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: 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 = 4394 nM (pChEMBL 5.360000133514404)
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: 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 = 5211 nM (pChEMBL 5.28000020980835)
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: 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 = 976 nM (pChEMBL 6.010000228881836)
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: 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 = 1101 nM (pChEMBL 5.960000038146973)
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: 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 = 3955 nM (pChEMBL 5.400000095367432)
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: 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 = 4383 nM (pChEMBL 5.360000133514404)
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: 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 = 1142 nM (pChEMBL 5.940000057220459)
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: 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 = 4304 nM (pChEMBL 5.369999885559082)
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: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
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: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 13489 nM (pChEMBL 4.869999885559082)
Descriptors: MW 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: 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 = 2672 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: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 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: 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 = 3413 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: 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 = 14125.4 nM (pChEMBL 4.849999904632568)
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: 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 = 3935 nM (pChEMBL 5.409999847412109)
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 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK4.   (Class of assay: confirmatory) 
Measurement: IC50  46 nM (pChEMBL 7.336999893188477)
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: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 4496 nM (pChEMBL 5.349999904632568)
Descriptors: MW 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: 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 = 6309.6 nM (pChEMBL 5.199999809265137)
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: 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 = 4057 nM (pChEMBL 5.389999866485596)
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: Ki = 25.68 nM (pChEMBL 7.590000152587891)
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: 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 = 4742 nM (pChEMBL 5.320000171661377)
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: 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 = 3191 nM (pChEMBL 5.5)
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: 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 = 3584 nM (pChEMBL 5.449999809265137)
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: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 13489 nM (pChEMBL 4.869999885559082)
Descriptors: MW 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: 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 = 1581 nM (pChEMBL 5.800000190734863)
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: 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 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 wild type BRAF expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
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: 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 = 1900 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 human full length PKMYT1 expressed in HEK293 cells using EFS (247 to 259 residues) as substrate after 1 hr by fluorescence polarization immunoasay
Measurement: Ki = 720.2 nM (pChEMBL 6.139999866485596)
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: 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 = 3749 nM (pChEMBL 5.429999828338623)
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: 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 = 456 nM (pChEMBL 6.340000152587891)
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: 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 = 1584 nM (pChEMBL 5.800000190734863)
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: 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 = 1891 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: 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 = 35481.3 nM (pChEMBL 4.449999809265137)
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 Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 788 nM (pChEMBL 6.099999904632568)
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: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 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: 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 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: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 4496 nM (pChEMBL 5.349999904632568)
Descriptors: MW 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: 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 = 3759 nM (pChEMBL 5.420000076293945)
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: 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 = 5076 nM (pChEMBL 5.289999961853027)
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: 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 = 1527 nM (pChEMBL 5.820000171661377)
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: 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 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: 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 = 2818.4 nM (pChEMBL 5.550000190734863)
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: 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 = 6098 nM (pChEMBL 5.210000038146973)
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: 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 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: 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 = 19952.6 nM (pChEMBL 4.699999809265137)
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: 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 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 438.92, ALogP 2.86, HBA 8, HBD 3, PSA 112.3, QED 0.54
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1
InChIKey: RIUBYVIQQWWKMP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta 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: 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 = 470 nM (pChEMBL 6.329999923706055)
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: 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 = 6044 nM (pChEMBL 5.21999979019165)
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_Set4. (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: 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 = 1568 nM (pChEMBL 5.800000190734863)
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: 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 = 753 nM (pChEMBL 6.119999885559082)
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: 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 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: 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 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 406.85, ALogP 3.72, HBA 7, HBD 0, PSA 92.72, QED 0.49
Compound (SMILES): CC(C)COc1ccc2ccccc2c1CNCCCCCCNCc1c(OCC(C)C)ccc2ccccc12.CS(=O)(=O)O
InChIKey: QFWUKWVTXDYYGU-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 = 4276 nM (pChEMBL 5.369999885559082)
Descriptors: MW 540.79, ALogP 8.5, HBA 4, HBD 2, PSA 42.52, QED 0.13
Compound (SMILES): CN(C)Cc1cccc(-c2ccc(NC(=O)c3ccc4c(=O)n(Cc5ccoc5)cnc4c3)cc2)c1
InChIKey: REVDWLOOGXCZMC-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 = 8247 nM (pChEMBL 5.079999923706055)
Descriptors: MW 478.55, ALogP 5.02, HBA 6, HBD 1, PSA 80.37, QED 0.36
Compound (SMILES): COc1ccc(C(=O)NC(c2ccc(Cl)cc2Cl)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: QVNAHIYRPRUQQY-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 487.77, ALogP 6.43, HBA 4, HBD 2, PSA 71.45, QED 0.34
Compound (SMILES): FC(F)(F)c1ccc2[nH]c(-c3ccc(-c4ccc(CN5CCN(c6ccncc6)CC5)cc4)cc3)nc2c1.O=C(O)C(F)(F)F
InChIKey: RTCGGTLJIMBKDH-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 = 2335 nM (pChEMBL 5.630000114440918)
Descriptors: MW 513.57, ALogP 6.63, HBA 4, HBD 1, PSA 48.05, QED 0.29