lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1cc2c(Nc3ccc4nc(Cc5ccccc5)[nH]c4c3)ncnc2cn1
InChIKey: RCDUEGIHNAMABT-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 18337.4 nM (pChEMBL 4.739999771118164)
Descriptors: MW 395.47, ALogP 4.3, HBA 6, HBD 2, PSA 82.62, QED 0.46
Compound (SMILES): Nc1nc(N)c2c(ccc3c2ccn3Cc2ccc3c(c2)OCO3)n1
InChIKey: QDGPJDFXLIQWGU-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 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 333.35, ALogP 2.53, HBA 7, HBD 2, PSA 101.21, QED 0.58
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccccc1.Cl
InChIKey: QDPFZWLLUCPLDI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 217.28, ALogP 0.87, HBA 5, HBD 2, PSA 80, QED 0.73
Compound (SMILES): Cn1c(=O)c2cc(C(=O)NCCCN3CCCCCC3)sc2c2ccccc21
InChIKey: NVFMMXVDSJFVNO-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 397.54, ALogP 3.75, HBA 5, HBD 1, PSA 54.34, QED 0.67
Compound (SMILES): CCOCCCNc1nc2cc(OC)c(OC)cc2c2nc(-c3ccccc3)nn12
InChIKey: OCCUMLIJOZRRME-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 407.47, ALogP 3.8, HBA 8, HBD 1, PSA 82.8, QED 0.42
Compound (SMILES): Cc1cc(Nc2ccc(C(C)(C)C)cc2)c2[nH]ncc2n1.Cl
InChIKey: OJBIHMADTLIGFL-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 = 6046 nM (pChEMBL 5.21999979019165)
Descriptors: MW 280.38, ALogP 4.31, HBA 3, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): COc1ccc(NC(=S)NC(NC(=O)CF)C(Cl)(Cl)Cl)cc1[N+](=O)[O-]
InChIKey: NCQGEXDYMKDBKF-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 433.68, ALogP 2.67, HBA 5, HBD 3, PSA 105.53, QED 0.21
Compound (SMILES): O=C(NC(c1ccccc1)c1ccc2cccnc2c1O)c1ccccc1
InChIKey: NVJBCIZHIKOYDF-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 354.41, ALogP 4.46, HBA 3, HBD 2, PSA 62.22, QED 0.57
Compound (SMILES): COc1ccc2nc(N)nc(C)c2c1
InChIKey: OCKIKBXJWZGGOE-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 189.22, ALogP 1.53, HBA 4, HBD 1, PSA 61.03, QED 0.74
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: OJKFYYWZUWDHRB-SZAHLOSFSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 664.87, ALogP 4.38, HBA 7, HBD 3, PSA 128.28, QED 0.21
Compound (SMILES): Cc1sc2ncnc(Sc3nc4ccccc4[nH]3)c2c1C
InChIKey: NWDJYAXDXGNJBH-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 312.42, ALogP 4.34, HBA 5, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): CN1CCCC1CCNCc1cccc(-c2cnc(N3CCCC(C)(C)C3)nc2)c1
InChIKey: OJVSBORFHPZHLS-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 = 2565 nM (pChEMBL 5.590000152587891)
Descriptors: MW 407.61, ALogP 4.34, HBA 5, HBD 1, PSA 44.29, QED 0.69
Compound (SMILES): COCCNC(=O)c1ccc(OC2CCN(Cc3ccc(F)c(F)c3)CC2)c(Cl)c1
InChIKey: NDVQELHLBFVILT-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 438.9, ALogP 4.04, HBA 4, HBD 1, PSA 50.8, QED 0.63
Compound (SMILES): CCC(c1ccccc1)c1nn2c(-c3cccs3)nnc2s1
InChIKey: ODFXNYIMNBBYHF-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 326.45, ALogP 4.46, HBA 6, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): CCCN(CCC)CCCOc1ccc(C(=O)c2c(-c3ccc(OCCCN(CCC)CCC)cc3)oc3ccc(Cl)cc23)cc1.Cl
InChIKey: NEBFQPWJRYSNAS-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 = 3296 nM (pChEMBL 5.480000019073486)
Descriptors: MW 647.3, ALogP 9.77, HBA 6, HBD 0, PSA 55.15, QED 0.07
Compound (SMILES): COc1ccc(Cn2c(SCc3ccc(C)cc3)nc3cc(OC)c(OC)cc3c2=N)cc1Cl
InChIKey: NQYGTTYTHFNECU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 496.03, ALogP 5.84, HBA 7, HBD 1, PSA 69.36, QED 0.25
Compound (SMILES): CCN(CC)CCCSc1ccc(-c2ccc(SCCCN(CC)CC)cc2)cc1
InChIKey: NXIIDHFCJNGAMC-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 = 2096 nM (pChEMBL 5.679999828338623)
Descriptors: MW 444.75, ALogP 7, HBA 4, HBD 0, PSA 6.48, QED 0.22
Compound (SMILES): CC(c1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ncccc34)n2)c1)S(C)(=O)=O
InChIKey: OLGRPZVMPCDAKD-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  24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 625.66, ALogP 6.23, HBA 9, HBD 2, PSA 131.24, QED 0.2
Compound (SMILES): CCCN1CCC(NCc2cn(C)nc2-c2ccc(Oc3ccccc3)cc2)CC1
InChIKey: OFCFGAZWKLJWMU-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 404.56, ALogP 4.84, HBA 5, HBD 1, PSA 42.32, QED 0.58
Compound (SMILES): CS(=O)(=O)O.FC(F)(F)COc1ccc(CNCCCCCCNCc2ccc(OCC(F)(F)F)c3ccccc23)c2ccccc12
InChIKey: OFGJGHGFJUQEMW-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 = 3608 nM (pChEMBL 5.440000057220459)
Descriptors: MW 592.62, ALogP 8.32, HBA 4, HBD 2, PSA 42.52, QED 0.11
Compound (SMILES): COc1ccc2ncc(F)c(CCN3C4CCC3CC(NCc3cc5c(cn3)OCS5)C4)c2n1.Cl
InChIKey: NSQNKMGMYMJMNA-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 = 4055 nM (pChEMBL 5.389999866485596)
Descriptors: MW 481.6, ALogP 3.94, HBA 8, HBD 1, PSA 72.4, QED 0.54
Compound (SMILES): COc1cc2nc(NCCC(C)C)n3nc(-c4ccccc4)nc3c2cc1OC
InChIKey: NZBIAQJTICZYBT-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 391.48, ALogP 4.42, HBA 7, HBD 1, PSA 73.57, QED 0.5
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(-c3ccccc3)ncc(OCCCCNCCc3ncc[nH]3)c21.O=C(O)C(F)(F)F
InChIKey: NZBYKAPTXUWPAX-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  43 nM (pChEMBL 7.367000102996826)
Descriptors: MW 487.57, ALogP 3.46, HBA 10, HBD 3, PSA 145.59, QED 0.23
Compound (SMILES): CS(=O)(=O)Cc1ccc(Nc2nccc(N3CCCc4cc(NC(=O)Nc5cccc(C(F)(F)F)c5)ccc43)n2)cc1
InChIKey: NZWHGFRSQQVAIK-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK1.   (Class of assay: confirmatory) 
Measurement: IC50  145 nM (pChEMBL 6.839000225067139)
Descriptors: MW 596.64, ALogP 6.51, HBA 7, HBD 3, PSA 116.32, QED 0.22
Compound (SMILES): COc1cc(CNCCCNc2nc3ncccc3[nH]2)c2[nH]cc(Br)c2c1
InChIKey: NTTWATCHDBYZFE-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 = 5853 nM (pChEMBL 5.230000019073486)
Descriptors: MW 429.32, ALogP 3.8, HBA 5, HBD 4, PSA 90.65, QED 0.32
Compound (SMILES): O=C(NCCNc1ccnc2cc(Cl)ccc12)c1ccccc1F
InChIKey: NIAQVDJOGMHEEB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 343.79, ALogP 3.87, HBA 3, HBD 2, PSA 54.02, QED 0.69
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CC4)cc13)N(CC)S(=O)(=O)CC2
InChIKey: NPKMQRVOVLQVSN-AZGAKELHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 524.69, ALogP 2.83, HBA 6, HBD 3, PSA 103.67, QED 0.38
Compound (SMILES): Cl.Clc1cnc2ccc3c(c2c1CCN1CCC(NCc2cc4c(cn2)OCCO4)CC1)OCCO3
InChIKey: PGGLVVRRQNWSFN-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 = 4766 nM (pChEMBL 5.320000171661377)
Descriptors: MW 497, ALogP 3.62, HBA 8, HBD 1, PSA 77.97, QED 0.55
Compound (SMILES): Cn1c(=O)n(C)c2cc(CNCCNc3ccnc4cc(Cl)ccc34)ccc21
InChIKey: NPWXHTXMBIOHKI-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of recombinant Trypanosoma brucei rhodesain expressed in Pichia pastoris using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition and measured at 12 sec interval for 5 mins by fluorimetric analysis
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 395.89, ALogP 3.28, HBA 6, HBD 2, PSA 63.88, QED 0.49
Compound (SMILES): Cl.Oc1cccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)c1
InChIKey: NJIDCASBRKMMBG-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.39, ALogP 3.67, HBA 6, HBD 3, PSA 79.3, QED 0.66
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)nc2)ncc1C.Cl
InChIKey: OONXGDFPPWOVSC-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK1.   (Class of assay: confirmatory) 
Measurement: IC50  45 nM (pChEMBL 7.3470001220703125)
Descriptors: MW 432.53, ALogP 2.78, HBA 8, HBD 3, PSA 98.31, QED 0.55
Compound (SMILES): CC(Cc1ccc(NC(=O)c2ccc(CNCCc3ccccc3)cc2)cc1)NCCc1cccc(Cl)c1.Cl
InChIKey: OOQDSPPXOALAIK-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 = 3962 nM (pChEMBL 5.400000095367432)
Descriptors: MW 526.12, ALogP 6.69, HBA 3, HBD 3, PSA 53.16, QED 0.17
Compound (SMILES): CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1.Cl
InChIKey: NQLIYKXNAXKMBL-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: PDSP Secondary Binding target: ADRA1D - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 2083.53 nM (pChEMBL 5.679999828338623)
Descriptors: MW 411.51, ALogP 5.52, HBA 4, HBD 2, PSA 77.24, QED 0.44
Compound (SMILES): CC1CCCCN1CCCNc1nc(NCc2ccccc2)c2ccccc2n1
InChIKey: OORUKYIIVQRLLS-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 389.55, ALogP 4.92, HBA 5, HBD 2, PSA 53.08, QED 0.54
Compound (SMILES): COc1ccc2nc(-c3cc(-c4ccc(NC(=O)CN5CCOCC5)cc4)cnc3N)[nH]c2c1
InChIKey: OOSCAMVXKQWKKK-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 = 13490 nM (pChEMBL 4.869999885559082)
Descriptors: MW 458.52, ALogP 3.15, HBA 7, HBD 3, PSA 118.39, QED 0.41
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1)c1ccc([N+](=O)[O-])o1
InChIKey: OOTLIRYJKRHPOQ-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 = 2187 nM (pChEMBL 5.659999847412109)
Descriptors: MW 418.19, ALogP 5.56, HBA 6, HBD 1, PSA 111.41, QED 0.34
Compound (SMILES): COc1ccc2c(CNCCCCCCNCc3c(OC)ccc4cc(OC)ccc34)c(OC)ccc2c1.CS(=O)(=O)O
InChIKey: OOWWAULQTHDPCS-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 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 516.68, ALogP 6.47, HBA 6, HBD 2, PSA 60.98, QED 0.18
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4cnn5ncccc45)n3)cc2Cl)CC1
InChIKey: NKEZMLRTYBINTC-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 = 176 nM (pChEMBL 6.75)
Descriptors: MW 420.91, ALogP 3.34, HBA 8, HBD 1, PSA 74.48, QED 0.54
Compound (SMILES): Cl.Oc1ccccc1Nc1nc(NCc2ccco2)c2ccccc2n1
InChIKey: NEJYXMRABWUWPB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.36, ALogP 4.28, HBA 6, HBD 3, PSA 83.21, QED 0.47
Compound (SMILES): COc1cc2cc(-c3nc4ccccc4[nH]3)c(N)nc2cc1OC.Cl
InChIKey: NKRXVVDXJSTHST-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 = 1878 nM (pChEMBL 5.730000019073486)
Descriptors: MW 320.35, ALogP 3.38, HBA 5, HBD 2, PSA 86.05, QED 0.6
Compound (SMILES): CC(C)CNCc1ccc(-c2ccc(CN(C(=O)NCCc3ccccc3)C3CCN(Cc4ccccc4)CC3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: NLCKGIVHQDTONF-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 = 2633 nM (pChEMBL 5.579999923706055)
Descriptors: MW 588.84, ALogP 7.52, HBA 3, HBD 2, PSA 47.61, QED 0.17
Compound (SMILES): COc1cc(C(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)cc(OC)c1OC
InChIKey: PCBGAJAEBQQUGT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 450.54, ALogP 3.57, HBA 7, HBD 1, PSA 76.16, QED 0.62
Compound (SMILES): CC12CC3CC(C)(C1)CC(Nc1nc(N4CCOCC4)nc4ccccc14)(C3)C2
InChIKey: NEQKRQNJWVQPQG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 392.55, ALogP 4.63, HBA 5, HBD 1, PSA 50.28, QED 0.83
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1
InChIKey: PCJHPJKWAQUXIC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.95, ALogP 4.17, HBA 5, HBD 1, PSA 50.16, QED 0.7
Compound (SMILES): Cc1ccc(Nc2nc(-c3ccccn3)cs2)nc1
InChIKey: NLTBDRJUWFAPRU-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 = 2354 nM (pChEMBL 5.630000114440918)
Descriptors: MW 268.35, ALogP 3.65, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): CCCCCSc1cc(O)c(C(CNC)C(C)C)cc1OC.O=C(O)/C=C\C(=O)O
InChIKey: PJCSHAYVYYUIGG-BTJKTKAUSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 325.52, ALogP 4.64, HBA 4, HBD 2, PSA 41.49, QED 0.49
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: PKOZUCYLSJPZEX-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 = 2153 nM (pChEMBL 5.670000076293945)
Descriptors: MW 367.39, ALogP 1.58, HBA 8, HBD 2, PSA 128.16, QED 0.56
Compound (SMILES): CCOc1cc(C(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)cc(OCC)c1OCC
InChIKey: NMXNEDHWJAESCI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 492.62, ALogP 4.74, HBA 7, HBD 1, PSA 76.16, QED 0.46
Compound (SMILES): COc1ccc(Nc2ncc(C#N)c(Nc3ccccc3C(N)=O)n2)cc1N1CCN(C)CC1
InChIKey: PDXLFGGSCODVJA-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Displacement of (6-FAM)KI(pY)VV from PKMYT1 kinase domain (unknown origin) by fluorescence polarization binding assay
Measurement: Ki = 461.9 nM (pChEMBL 6.329999923706055)
Descriptors: MW 458.53, ALogP 2.69, HBA 9, HBD 3, PSA 132.43, QED 0.49
Compound (SMILES): CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCc1ccco1
InChIKey: NNDZQTROGIOFNM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.39, ALogP 4.44, HBA 5, HBD 1, PSA 66.26, QED 0.6
Compound (SMILES): c1ccc2cc3c(NCCN4CCOCC4)ccnc3cc2c1
InChIKey: PLCWPZZXOZWYJR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.4, ALogP 3.13, HBA 4, HBD 1, PSA 37.39, QED 0.75
Compound (SMILES): Cc1[nH]c2cc(F)ccc2c(=O)c1Cc1ccc(Cl)cc1.Cc1[nH]c2cccc(F)c2c(=O)c1Cc1ccc(Cl)cc1
InChIKey: NGZWBMRWCWZGSM-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 = 2672 nM (pChEMBL 5.570000171661377)
Descriptors: MW 603.5
Compound (SMILES): Cc1cc(Nc2cccc(C(F)(F)F)c2)nc2ccc(NC(=O)c3ccc(=O)[nH]c3)cc12
InChIKey: NNWBLKRMXPDIHY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 438.41, ALogP 5.25, HBA 4, HBD 3, PSA 86.88, QED 0.41
Compound (SMILES): CN(C)c1ccc(C=Cc2nc(=O)c3ccccc3o2)cc1
InChIKey: PESIVUUPADYIOC-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 292.34, ALogP 3.42, HBA 4, HBD 0, PSA 46.34, QED 0.74
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cc(OC(F)(F)F)cc(-c3cccnc3)c1)CC2
InChIKey: PLPFIMGOJTYGRW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using 7-benzyloxyquinoline as substrate incubated for 30 mins prior to substrate addition measured up to 10 mins by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 497.4, ALogP 6.27, HBA 4, HBD 1, PSA 63.69, QED 0.43
Compound (SMILES): CN(C)CCNc1nccc(N2CCc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3C2)n1
InChIKey: PMBQZHAFBBBRHK-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 = 9907 nM (pChEMBL 5)
Descriptors: MW 549.05, ALogP 4.92, HBA 9, HBD 2, PSA 91.33, QED 0.29
Compound (SMILES): COc1cc2c(cc1CCNCCCCNCCc1cc3c(cc1OC)CCCC3)CCCC2.CS(=O)(=O)O
InChIKey: OUDNPEUJPFEUAO-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 = 5746 nM (pChEMBL 5.239999771118164)
Descriptors: MW 464.69, ALogP 5.21, HBA 4, HBD 2, PSA 42.52, QED 0.4
Compound (SMILES): Cc1onc(-c2ccc(Cl)cc2)c1-c1ccnn1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: QASGPUPCOAYNFP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.3, ALogP 5.06, HBA 6, HBD 0, PSA 77.99, QED 0.45
Compound (SMILES): O=C(NC1CCC(N2CCC(c3ccccc3C(F)(F)F)CC2)CC1)c1cc2ccccc2[nH]1
InChIKey: OUUCCVOUAJQYRU-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 = 3766 nM (pChEMBL 5.420000076293945)
Descriptors: MW 469.55, ALogP 6.11, HBA 2, HBD 2, PSA 48.13, QED 0.48
Compound (SMILES): O=C(NCCc1cccc(Cl)c1Cl)c1cnc(N2CCN(c3ccncc3)CC2)c(Cl)c1.O=C(O)C(F)(F)F
InChIKey: OVGNIJHBTDRVRE-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 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 490.82, ALogP 4.74, HBA 5, HBD 1, PSA 61.36, QED 0.54
Compound (SMILES): Cc1cc(N(C)C)nc(Nc2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: PNOKFRCVUHGEFF-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 = 6745 nM (pChEMBL 5.170000076293945)
Descriptors: MW 362.44, ALogP 4.24, HBA 5, HBD 3, PSA 82.18, QED 0.63
Compound (SMILES): O=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3cccc(-c4cnco4)c3)n2)c1)C1CCCCC1
InChIKey: PVGCIRZUNIXBRI-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  612 nM (pChEMBL 6.2129998207092285)
Descriptors: MW 555.64, ALogP 7.38, HBA 8, HBD 2, PSA 110.24, QED 0.21
Compound (SMILES): CCC(C)(CC)C(=O)n1ncc2c3c(N)nc(N)nc3ccc21
InChIKey: POASCSYGWGHSKP-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 = 5407 nM (pChEMBL 5.269999980926514)
Descriptors: MW 312.38, ALogP 2.61, HBA 7, HBD 2, PSA 112.71, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccc(C=NNc2nc3ccccc3[nH]2)cc1
InChIKey: OWDSNDZARSGGNT-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 281.28, ALogP 2.92, HBA 5, HBD 2, PSA 96.21, QED 0.44
Compound (SMILES): c1ccc2c(NCCCCCCCNc3ccnc4ccccc34)ccnc2c1
InChIKey: OQGAVEZMVJJWSH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human alpha1A adrenergic receptor transfected in COS1 cells assessed as compound required to occupy 50% of receptor
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 384.53, ALogP 6.26, HBA 4, HBD 2, PSA 49.84, QED 0.32
Compound (SMILES): C=CCNc1cc(-c2ccccn2)nc(-c2ccccn2)n1
InChIKey: OWLIRXAVKHDUIK-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 = 3406 nM (pChEMBL 5.46999979019165)
Descriptors: MW 289.34, ALogP 3.2, HBA 5, HBD 1, PSA 63.59, QED 0.73
Compound (SMILES): Cl.Clc1cc(Br)ccc1-c1ccc(CNCC2CCNCC2)o1
InChIKey: PPNYCLRMTDRLPD-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 = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 383.72, ALogP 4.45, HBA 3, HBD 2, PSA 37.2, QED 0.8
Compound (SMILES): O=C(CC1CCCC1)N(Cc1ccc(-c2ccc(CNC3Cc4ccccc4C3)cc2)cc1)CC1CCCCN1.O=C(O)C(F)(F)F
InChIKey: PWCWBUDVKAUNIY-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 = 6459 nM (pChEMBL 5.190000057220459)
Descriptors: MW 535.78, ALogP 6.66, HBA 3, HBD 2, PSA 44.37, QED 0.31
Compound (SMILES): CCN(Cc1cccc2ccccc12)c1ccc2nc(N)nc(N)c2c1.Cl
InChIKey: PWHPURWPCBEDSN-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 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 343.43, ALogP 3.97, HBA 5, HBD 2, PSA 81.06, QED 0.59
Compound (SMILES): O=C(CC1CCCC1)Nc1ccc2c(c1)CCC2
InChIKey: OXPLLFKSCODFPH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 243.35, ALogP 3.69, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NCc2cccnc2)cc1Cl
InChIKey: OXWMAPYAXGSTOP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 396.83, ALogP 4.82, HBA 5, HBD 2, PSA 97.16, QED 0.46
Compound (SMILES): CCOc1ccc2ccccc2c1C(=O)Nc1cc(C)nn1-c1nc(C)cc(=O)[nH]1
InChIKey: PWXXGSBTJVBIGU-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 = 4454 nM (pChEMBL 5.349999904632568)
Descriptors: MW 403.44, ALogP 3.38, HBA 6, HBD 2, PSA 101.9, QED 0.53
Compound (SMILES): CCn1c(-c2nc(-c3ccnc(N4CCN(C)CC4)c3)cnc2N)nc2cc(S(C)(=O)=O)ccc21
InChIKey: ORYDWKMVXPHXJH-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 = 7146 nM (pChEMBL 5.150000095367432)
Descriptors: MW 492.61, ALogP 2.31, HBA 10, HBD 1, PSA 123.13, QED 0.45
Compound (SMILES): CCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCOCC4)cc31)N(C)S(=O)(=O)CC2
InChIKey: OSAYNAICIRJYGY-RPLLCQBOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 554.71, ALogP 2.45, HBA 7, HBD 3, PSA 112.9, QED 0.37
Compound (SMILES): CCCOc1ccc(CCNCCCCNCCc2ccc(OCCC)c3ccccc23)c2ccccc12.CS(=O)(=O)O
InChIKey: OYMWVJXLUQXCFI-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 512.74, ALogP 7.32, HBA 4, HBD 2, PSA 42.52, QED 0.15
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(-c3cccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c3)ncc(OCCCN)c21.O=C(O)C(F)(F)F
InChIKey: PRBCDLOWIVVYIJ-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK1.   (Class of assay: confirmatory) 
Measurement: IC50  15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 581.56, ALogP 5.14, HBA 10, HBD 4, PSA 172.03, QED 0.17
Compound (SMILES): CCCCCCNC(=N)c1ccc(OCCCCCOc2ccc(C(=N)NCCCCCC)cc2)cc1.Cl
InChIKey: PXTOURHBUYAMJM-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 = 6572 nM (pChEMBL 5.179999828338623)
Descriptors: MW 508.75, ALogP 7.31, HBA 4, HBD 4, PSA 90.22, QED 0.09
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])o1)N1CCN(c2nc3c(Cl)cccc3s2)CC1
InChIKey: OSKIVDKGVBSULW-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 13489 nM (pChEMBL 4.869999885559082)
Descriptors: MW 392.82, ALogP 3.41, HBA 7, HBD 0, PSA 92.72, QED 0.5
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc2cc(-c3ccccn3)ccc12.Cl
InChIKey: OSKOUNNDHHFTQP-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 20574.9 nM (pChEMBL 4.690000057220459)
Descriptors: MW 327.39, ALogP 5.05, HBA 4, HBD 2, PSA 58.04, QED 0.55
Compound (SMILES): Cl.O=S(=O)(c1ccc2ccccc2c1)N1CCCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: PSXVNMOONDEIDA-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 = 5249 nM (pChEMBL 5.28000020980835)
Descriptors: MW 521.73, ALogP 4.99, HBA 5, HBD 0, PSA 53.09, QED 0.37
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3Cl)ns2)cc1
InChIKey: QHKAIZZULJHVRC-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 403.92, ALogP 4.79, HBA 6, HBD 1, PSA 71.95, QED 0.47
Compound (SMILES): Nc1nc(O)c2cc(CN(C=O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: QHUBQNFYSLRYQG-KRWDZBQOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Enterococcus faecium
UniProt: P00380
Assay: Inhibition of Streptococcus faecium dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 467.44, ALogP 1.13, HBA 8, HBD 5, PSA 196.04, QED 0.27
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)cc1
InChIKey: QZXSTQQPLVADHR-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 467.57, ALogP 4.62, HBA 5, HBD 2, PSA 87.22, QED 0.38
Compound (SMILES): COc1cccc(CCNC(C)Cc2ccc(OCCCCOc3ccccc3)cc2)c1
InChIKey: PBAYAWDNCUAJQP-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 = 1586 nM (pChEMBL 5.800000190734863)
Descriptors: MW 433.59, ALogP 5.7, HBA 4, HBD 1, PSA 39.72, QED 0.33
Compound (SMILES): CCC(=O)Nc1nnc(Cc2ccc(OC)c(OC)c2)s1
InChIKey: QIFXARBSCYEPAY-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 307.38, ALogP 2.49, HBA 6, HBD 1, PSA 73.34, QED 0.89
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCC1CCN(Cc2ccc(O)cc2)CC1.O=C(O)C(F)(F)F
InChIKey: RBKQLPNPEDADJM-ZFXMFRGYSA-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 = 4366 nM (pChEMBL 5.360000133514404)
Descriptors: MW 419.35, ALogP 4.74, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): Cl.N=C(N)NN=Cc1c2ccc(Cl)cc2c(Cl)c2ccc(Cl)cc12
InChIKey: RGYSJXWGHKGDJR-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 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.65, ALogP 4.77, HBA 2, HBD 3, PSA 74.26, QED 0.26
Compound (SMILES): CS(=O)(=O)O.FC(F)(F)COc1c(CNCCCCCCNCc2ccc3ccccc3c2OCC(F)(F)F)ccc2ccccc12
InChIKey: RHKQIJHSHKIRRR-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 = 5177 nM (pChEMBL 5.289999961853027)
Descriptors: MW 592.62, ALogP 8.32, HBA 4, HBD 2, PSA 42.52, QED 0.11
Compound (SMILES): CN(C)c1cc2c(Nc3ccc4nc(Cc5ccccc5)[nH]c4c3)ncnc2cn1
InChIKey: RCDUEGIHNAMABT-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 16343.2 nM (pChEMBL 4.789999961853027)
Descriptors: MW 395.47, ALogP 4.3, HBA 6, HBD 2, PSA 82.62, QED 0.46