lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OCCn2cc(C(=O)c3ccco3)c3ccccc32)cc1
InChIKey: VZZHRNXKXBUANI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.4, ALogP 4.55, HBA 5, HBD 0, PSA 53.6, QED 0.45
Compound (SMILES): CCOC(=O)c1c(C)n(-c2ccc(Cl)cc2)c2ccc(OC(=O)C=Cc3ccccc3)cc12
InChIKey: VNJSYWPAPLJIMK-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 459.93, ALogP 6.39, HBA 5, HBD 0, PSA 57.53, QED 0.19
Compound (SMILES): CN1CCC(Oc2ccc(NC(=O)c3ccc4c(=O)n(Cc5ccccc5)cnc4c3)cc2Cl)CC1
InChIKey: WAJRMNVRKFRENQ-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 = 7538 nM (pChEMBL 5.119999885559082)
Descriptors: MW 503, ALogP 4.82, HBA 6, HBD 1, PSA 76.46, QED 0.41
Compound (SMILES): Br.N=C1N=C(N)NC2(CCCCC2)N1OCCCOc1cccc2ccccc12
InChIKey: UVMDGWCXKGYUAZ-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 = 4704 nM (pChEMBL 5.329999923706055)
Descriptors: MW 381.48, ALogP 3.36, HBA 5, HBD 3, PSA 95.96, QED 0.67
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(-c2cccnc2)nc2ccc(Cl)cc12
InChIKey: UVUCEFFMTRFLDP-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 456.98, ALogP 5.34, HBA 4, HBD 1, PSA 58.12, QED 0.44
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(-c3cccc(NC(=O)NC45CC6CC(CC(C6)C4)C5)c3)ncc(OCCCN)c21.O=C(O)C(F)(F)F
InChIKey: VNQRKXBVYNUBOR-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  158 nM (pChEMBL 6.801000118255615)
Descriptors: MW 571.69, ALogP 4.57, HBA 10, HBD 4, PSA 172.03, QED 0.21
Compound (SMILES): NC(=O)c1cnc2ccc(-c3cncs3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: VUHUFXYMOCQDNL-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 398.85, ALogP 4.99, HBA 5, HBD 2, PSA 80.9, QED 0.51
Compound (SMILES): COc1ccc(CNC2CCN(c3ccc(NC(=O)c4cccc(Cl)c4)cc3)CC2)cc1OC
InChIKey: UVXZEDMTBRPOPY-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 480.01, ALogP 5.37, HBA 5, HBD 2, PSA 62.83, QED 0.45
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2cccc(CS(C)(=O)=O)c2)ncc1C.O=CO
InChIKey: VUKNYMYBSMXQAF-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 425.51, ALogP 3.18, HBA 7, HBD 3, PSA 113.08, QED 0.53
Compound (SMILES): CCCC(=O)NC(c1ccc(C(C)C)cc1)c1ccc2cccnc2c1O
InChIKey: UWDWJZPBQFCTAQ-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 1627 nM (pChEMBL 5.789999961853027)
Descriptors: MW 362.47, ALogP 5.07, HBA 3, HBD 2, PSA 62.22, QED 0.64
Compound (SMILES): COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)c4[nH]c5ccccc5c4-c4ccccc4)CC3)c2c1
InChIKey: UWHHFGJXXJGADN-LJAQVGFWSA-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 520.63, ALogP 5.32, HBA 5, HBD 3, PSA 90.48, QED 0.27
Compound (SMILES): CC(=O)Nc1nnc(SCc2c(C)cc(C(C)(C)C)cc2C)s1
InChIKey: VOKMGBFTXWFEQZ-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 349.53, ALogP 4.7, HBA 5, HBD 1, PSA 54.88, QED 0.64
Compound (SMILES): Cl.Oc1ccc(Nc2nc(N3CCCC3)c3ccccc3n2)cc1
InChIKey: VUXVPOKZPFOKOI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 306.37, ALogP 3.68, HBA 5, HBD 2, PSA 61.28, QED 0.72
Compound (SMILES): Cl.Nc1nc(Nc2ccc(Cl)cc2)nc2ccccc12
InChIKey: VVGZIBUAVHMPBR-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 270.72, ALogP 3.61, HBA 4, HBD 2, PSA 63.83, QED 0.75
Compound (SMILES): Cc1cc(-c2ccc(CN3Cc4ccccc4C3)cc2)ccc1S(=O)(=O)NCCN1CCCC1.O=C(O)C(F)(F)F
InChIKey: WCBOACDDHRCZSB-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 = 9868 nM (pChEMBL 5.010000228881836)
Descriptors: MW 475.66, ALogP 4.55, HBA 4, HBD 1, PSA 52.65, QED 0.52
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(-c3ccccc3)nc3ncccc23)c1
InChIKey: UYDBKTHSWIROFS-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 366.35, ALogP 5.45, HBA 4, HBD 1, PSA 50.7, QED 0.52
Compound (SMILES): CCNC(=O)c1ccc(-n2nc(C)cc2-c2ccccc2)cc1
InChIKey: UYHSAGGOBAGMEV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.38, ALogP 3.6, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CC(C)c1ccc(-c2noc(SCC(=O)N3CCCCC3C)n2)cc1
InChIKey: VPYWKIQMOTVYLV-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 359.5, ALogP 4.35, HBA 5, HBD 0, PSA 59.23, QED 0.74
Compound (SMILES): CCOC(=O)c1ccc(Nc2cc(Nc3ccc(C(=O)OCC)cc3)nc(C)n2)cc1
InChIKey: VWZHMZWPZSBARV-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 = 2998 nM (pChEMBL 5.519999980926514)
Descriptors: MW 420.47, ALogP 4.63, HBA 8, HBD 2, PSA 102.44, QED 0.51
Compound (SMILES): O=c1cnc2ccc(F)cc2n1CCN1CCC(NCc2cc(-c3ccccc3)cs2)CC1
InChIKey: WDUOIMBQPUHECT-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 462.59, ALogP 4.52, HBA 6, HBD 1, PSA 50.16, QED 0.44
Compound (SMILES): CCCC(C)n1ccc2c3c(N)nc(N)nc3ccc21
InChIKey: WDVKKTICTPYCKR-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 = 3751 nM (pChEMBL 5.429999828338623)
Descriptors: MW 269.35, ALogP 3.11, HBA 5, HBD 2, PSA 82.75, QED 0.76
Compound (SMILES): CCCCc1ccc(C(=O)NC2CCN(C[C@H](O)c3ccnc4ccc(OC)cc34)CC2)cc1
InChIKey: VASBUBDUEOOKAV-MHZLTWQESA-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 = 4039 nM (pChEMBL 5.389999866485596)
Descriptors: MW 461.61, ALogP 4.51, HBA 5, HBD 2, PSA 74.69, QED 0.49
Compound (SMILES): Oc1cccc(Nc2ccnc3cc(-c4ccncc4)ccc23)c1
InChIKey: VBAYIVBRKSERFP-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 = 67.19 nM (pChEMBL 7.170000076293945)
Descriptors: MW 313.36, ALogP 4.75, HBA 4, HBD 2, PSA 58.04, QED 0.57
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc(-c2ccccc2O)n[nH]1
InChIKey: VHYUALWDIXAVIZ-UHFFFAOYSA-N
Target: Ras-related C3 botulinum toxin substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63000
Assay: Inhibition of Rac1-dependent cell adhesion in human SMC after 4 hrs by toluidine blue staining based microtiter plate reader analysis
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 426.5, ALogP 3.21, HBA 5, HBD 3, PSA 115.39, QED 0.58
Compound (SMILES): COc1cc2c(cc1N(C(C)C)S(=O)(=O)c1sc3ccc(Cl)cc3c1C)CCNCC2.Cl
InChIKey: WXYGQVNRMUPUDZ-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 = 5362 nM (pChEMBL 5.269999980926514)
Descriptors: MW 479.07, ALogP 5.16, HBA 5, HBD 1, PSA 58.64, QED 0.55
Compound (SMILES): COc1ccc2ncc(F)c(CCN3CC[C@@H](CNCc4ccc5c(c4C)OCCO5)C3)c2n1.Cl
InChIKey: WYCAEHOSJLGJGE-FERBBOLQSA-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 = 6642 nM (pChEMBL 5.179999828338623)
Descriptors: MW 466.56, ALogP 3.51, HBA 7, HBD 1, PSA 68.74, QED 0.54
Compound (SMILES): CN(C)CCCNc1ccnc2cc(Cl)ccc12
InChIKey: WEXXUYMWTQIYRE-UHFFFAOYSA-N
Target: Fermitin family homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96AC1
Assay: Inhibition of His6-tagged KIND2 (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence polarization method
Measurement: IC50 = 938000 nM (pChEMBL 3.0299999713897705)
Descriptors: MW 263.77, ALogP 3.25, HBA 3, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): COc1cccc(C=Cc2nc(=O)c3ccccc3o2)c1OC
InChIKey: WFECTHLZLLOZSO-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 309.32, ALogP 3.38, HBA 5, HBD 0, PSA 61.56, QED 0.74
Compound (SMILES): NCCNC(=O)c1ccc(-c2cnc3[nH]cc(-c4ccc(C(N)=O)cc4)c3c2)cc1
InChIKey: VIDWZZINRCOUNU-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  24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 399.45, ALogP 2.68, HBA 4, HBD 4, PSA 126.89, QED 0.4
Compound (SMILES): COc1ccc2ncc(F)c(NC(=O)C3CCC(NCc4cc5cc(F)cc(F)c5[nH]4)CC3)c2n1.Cl
InChIKey: VIHXYIMROPMQFX-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 483.49, ALogP 4.82, HBA 5, HBD 3, PSA 91.93, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)n2nccc2-c2c(-c3ccc(Cl)cc3)noc2C)cc1
InChIKey: WFFKVDICECGSHN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 413.89, ALogP 4.71, HBA 6, HBD 0, PSA 77.99, QED 0.48
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1cccc(NC(=O)c2ccco2)c1
InChIKey: WFJMXMMPYVXLFE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.44, ALogP 5.33, HBA 4, HBD 3, PSA 100.02, QED 0.36
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(-c3cc4ccccc4s3)ncc(C(=O)N3CCC(N)C3)c21.O=C(O)C(F)(F)F
InChIKey: VIROWQRBPUXUIF-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 = 4482 nM (pChEMBL 5.349999904632568)
Descriptors: MW 474.55, ALogP 3.14, HBA 10, HBD 2, PSA 141.98, QED 0.4
Compound (SMILES): CCOCc1cnc(C)nc1NCC(=O)c1c(C)[nH]c2cc(C)ccc12
InChIKey: VIWDERCUQLWNDC-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O14924
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 880 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore)), 879 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Green Fluorophore))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 352.44, ALogP 3.71, HBA 5, HBD 2, PSA 79.9, QED 0.63
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(-c3cccc(NC(=O)Nc4ccccc4Cl)c3)ncc(OCCCN)c21.O=C(O)C(F)(F)F
InChIKey: VJJAFYWOOHVIRS-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  138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 548.01, ALogP 4.78, HBA 10, HBD 4, PSA 172.03, QED 0.19
Compound (SMILES): CS(=O)(=O)O.FC(F)(F)COc1c(CCNCCCCNCCc2ccc3ccccc3c2OCC(F)(F)F)ccc2ccccc12
InChIKey: XABCFFFFQJRGGL-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 = 2431 nM (pChEMBL 5.610000133514404)
Descriptors: MW 592.62, ALogP 7.62, HBA 4, HBD 2, PSA 42.52, QED 0.11
Compound (SMILES): Cc1ccc2nc(Cl)c3cc(C(=O)NCCCN4CCCC4)sc3c2c1
InChIKey: VDWJHBPXIGUEIN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.94, ALogP 4.63, HBA 4, HBD 1, PSA 45.23, QED 0.51
Compound (SMILES): O=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)c1)c1c(F)cccc1F
InChIKey: WHTBHYCUHRUUHZ-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 631.64, ALogP 6.2, HBA 8, HBD 2, PSA 113.75, QED 0.22
Compound (SMILES): Cc1ccccc1Nc1cc(Nc2ccccc2C)c2ccccc2n1
InChIKey: VKHMFYJIGCHRTD-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 = 5817 nM (pChEMBL 5.239999771118164)
Descriptors: MW 339.44, ALogP 6.34, HBA 3, HBD 2, PSA 36.95, QED 0.46
Compound (SMILES): OC(CNC1CCCCC1)Cn1c2ccccc2c2ccccc21
InChIKey: VKKYZYNAWYQWQN-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 322.45, ALogP 4.08, HBA 3, HBD 2, PSA 37.19, QED 0.74
Compound (SMILES): Brc1cc(Br)c2c(c1)C(NCCCNc1nc3ncccc3[nH]1)CCN2.O=C(O)CCC(=O)O
InChIKey: XBDBDGFELDTGFF-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 = 2027 nM (pChEMBL 5.690000057220459)
Descriptors: MW 480.21, ALogP 4.43, HBA 5, HBD 4, PSA 77.66, QED 0.39
Compound (SMILES): O=C(Nc1cccnc1)c1cn(-c2ccccc2)nc1-c1cccs1
InChIKey: XBEBONAQLXUAGH-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1: a luminescent tim23-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 346.42, ALogP 4.25, HBA 5, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): CCCCOc1cc(OC)c2ccccc2c1CCNCCCCNCCc1c(OCCCC)cc(OC)c2ccccc12.CS(=O)(=O)O
InChIKey: WIFOAVOWWCMCLB-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 = 4456 nM (pChEMBL 5.349999904632568)
Descriptors: MW 600.84, ALogP 8.11, HBA 6, HBD 2, PSA 60.98, QED 0.09
Compound (SMILES): COc1cccc2c(NCc3ccccc3)nc(NCCCN3CCCCC3C)nc12
InChIKey: WIHUKPNPABUUFY-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 = 4102 nM (pChEMBL 5.389999866485596)
Descriptors: MW 419.57, ALogP 4.93, HBA 6, HBD 2, PSA 62.31, QED 0.48
Compound (SMILES): Cl.O=C(Nc1ccc2c(c1)CNCC2)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: VEXGTPOTYXDMNT-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 = 4316 nM (pChEMBL 5.369999885559082)
Descriptors: MW 362.86, ALogP 4.91, HBA 2, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): Oc1c(CN2CCCC(C(F)(F)F)C2)cc(Cl)c2ccccc12
InChIKey: XBTNJFMNSLNQLH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 343.78, ALogP 4.97, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): ON=C(c1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1
InChIKey: WIZFHSAFKKUPRU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PDGFRB
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 277.29, ALogP 2.67, HBA 4, HBD 3, PSA 89.95, QED 0.3
Compound (SMILES): COc1ccc2c(OC)c(CNCCCCCCNCc3ccc4cc(OC)ccc4c3OC)ccc2c1.CS(=O)(=O)O
InChIKey: XBXSUNUTPINVCK-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 = 3174 nM (pChEMBL 5.5)
Descriptors: MW 516.68, ALogP 6.47, HBA 6, HBD 2, PSA 60.98, QED 0.18
Compound (SMILES): Cc1cc(Nc2ccc(C)c(Cl)c2)n2nc(C(F)(F)F)nc2n1
InChIKey: VLUCXPDTWDLJRX-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 341.72, ALogP 4.16, HBA 5, HBD 1, PSA 55.11, QED 0.76
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1
InChIKey: WJUOPSPFQSXVSK-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 726.97, ALogP 5.87, HBA 6, HBD 3, PSA 97.02, QED 0.17
Compound (SMILES): CCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(C)C3
InChIKey: VMHBDACXDBASHI-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 = 100 nM (pChEMBL 7)
Descriptors: MW 357.5, ALogP 3.55, HBA 6, HBD 0, PSA 38.13, QED 0.53
Compound (SMILES): C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@H]3O[C@H]([C@H](C)O)[C@H](O)[C@H]3O)c21
InChIKey: XCWHINLKQMCRON-JKKZOLLESA-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 494.5, ALogP 3.01, HBA 9, HBD 4, PSA 138.82, QED 0.24
Compound (SMILES): Oc1ccc(CCNCc2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)cc1
InChIKey: WMDFRTDGJCZTOK-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 = 2596 nM (pChEMBL 5.590000152587891)
Descriptors: MW 439.56, ALogP 5.88, HBA 4, HBD 2, PSA 50.72, QED 0.29
Compound (SMILES): COc1cccc2sc(Nc3nc(-c4ccccn4)cs3)nc12
InChIKey: WSJSWLQVPVZOKR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 340.43, ALogP 4.57, HBA 7, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): COc1cc2nc(N3CCN(c4cc(C)ccc4C)CC3)nc(N)c2cc1OC.Cl
InChIKey: XJHYWBSNGQZFPJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.49, ALogP 3.17, HBA 7, HBD 1, PSA 76.74, QED 0.73
Compound (SMILES): Cc1ccc(Nc2nc(C)cc(Nc3cccc(C#N)c3)n2)cc1
InChIKey: WMJRWCPRYSOCHF-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 = 4584 nM (pChEMBL 5.340000152587891)
Descriptors: MW 315.38, ALogP 4.45, HBA 5, HBD 2, PSA 73.63, QED 0.74
Compound (SMILES): COc1ccc(CCn2c(=N)c(C(=O)NCc3cccnc3)cc3c(=O)n4cccc(C)c4nc32)cc1
InChIKey: WMKBBWXQNFSSNO-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 494.56, ALogP 3.01, HBA 8, HBD 2, PSA 114.37, QED 0.34
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])o1)N1CCC(c2cn(Cc3cccc(F)c3)c3ccccc23)CC1
InChIKey: XEBWCYPFDSHEBH-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 447.47, ALogP 5.35, HBA 5, HBD 0, PSA 81.52, QED 0.31
Compound (SMILES): Cc1cc(Nc2ccc(C)c(C)c2)n2nc(C)nc2n1
InChIKey: XRJCWTJMHMNQSW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 267.34, ALogP 3.1, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): Cc1ccc(-n2nc3ccc(NC(=O)c4ccc([N+](=O)[O-])o4)cc3n2)cc1C
InChIKey: XRMOMNPBIOYPTI-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 = 8832 nM (pChEMBL 5.050000190734863)
Descriptors: MW 377.36, ALogP 3.79, HBA 7, HBD 1, PSA 116.09, QED 0.43
Compound (SMILES): CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2cc(OC)ccc2O)cc1
InChIKey: XRYPNEYSRQPUQL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 435.52, ALogP 4.77, HBA 6, HBD 1, PSA 60.39, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc(NC4CCCC4)c4ccccc4n3)CC2)cc1
InChIKey: XFQBUESMWRQAJG-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 494.62, ALogP 3.45, HBA 7, HBD 2, PSA 107.53, QED 0.54
Compound (SMILES): O=C(Nc1ccncc1)c1cn(-c2ccccc2)nc1-c1cccs1
InChIKey: XGALBLKRCKFSPZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.42, ALogP 4.25, HBA 5, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(CCN3CCN(C)CC3)cc2)ncc1Cl.Cl
InChIKey: XTOFXQJXCYGCAV-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  47 nM (pChEMBL 7.328000068664551)
Descriptors: MW 480.02, ALogP 3.77, HBA 7, HBD 3, PSA 85.42, QED 0.45
Compound (SMILES): Cn1c(NC2CCN(CC3CCN(C(=O)/C=C/c4ccc(Cl)c(Cl)c4)CC3)CC2)nc2ccccc21
InChIKey: XNIPPKKAUSSBEB-VQHVLOKHSA-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 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 526.51, ALogP 5.71, HBA 5, HBD 1, PSA 53.4, QED 0.42
Compound (SMILES): Cl.c1ccc(-c2cc(NCCCCCCCCNc3cc(-c4ccccc4)nc4ccccc34)c3ccccc3n2)cc1
InChIKey: XICUGIAXUAWRHQ-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 = 8885 nM (pChEMBL 5.050000190734863)
Descriptors: MW 550.75, ALogP 9.98, HBA 4, HBD 2, PSA 49.84, QED 0.14
Compound (SMILES): Clc1ccc(Nc2nc(-c3ccccn3)cs2)nc1
InChIKey: XIMLXPRKZACEAD-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 = 6228 nM (pChEMBL 5.210000038146973)
Descriptors: MW 288.76, ALogP 4, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): CCCCN1CCN(CCCNc2c3ccccc3nc3ccccc23)CC1.Cl
InChIKey: XOXCCKLFOVCYRL-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 = 3221 nM (pChEMBL 5.489999771118164)
Descriptors: MW 376.55, ALogP 4.61, HBA 4, HBD 1, PSA 31.4, QED 0.46
Compound (SMILES): CCCCN1CCN(CCCCNc2c3ccccc3nc3ccccc23)CC1.Cl
InChIKey: WSGFUKFOMACMEQ-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 390.58, ALogP 5, HBA 4, HBD 1, PSA 31.4, QED 0.41
Compound (SMILES): O=C(Nc1ccc(N2CCN(c3ncccc3C(F)(F)F)CC2)nc1)c1cccs1
InChIKey: XPOPNPKBWKKOTM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 433.46, ALogP 4.14, HBA 6, HBD 1, PSA 61.36, QED 0.67
Compound (SMILES): CCC1=C(CC2NCCc3cc(OC)c(OC)cc32)CC2c3cc(OC)c(OC)cc3CCN2C1
InChIKey: XXLZPUYGHQWHRN-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 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 478.63, ALogP 5.01, HBA 6, HBD 1, PSA 52.19, QED 0.57
Compound (SMILES): Oc1ccc(Cl)cc1CN1CCC(CCOC(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: YDRLXFKXZJHQFF-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 = 7787 nM (pChEMBL 5.110000133514404)
Descriptors: MW 470.44, ALogP 7.11, HBA 3, HBD 1, PSA 32.7, QED 0.38
Compound (SMILES): CCCCC(=O)NC(c1cccs1)c1cc(Cl)c2cccnc2c1O
InChIKey: YXHNNUCABLCYSD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.89, ALogP 5.05, HBA 4, HBD 2, PSA 62.22, QED 0.63
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1Cl.Cl
InChIKey: UMCVCEAQKHLLKH-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 = 1745 nM (pChEMBL 5.760000228881836)
Descriptors: MW 438.92, ALogP 3.81, HBA 7, HBD 3, PSA 91.41, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)N1CCN=C1S2
InChIKey: STTWKFOLQDODCV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.83, ALogP 4.27, HBA 4, HBD 2, PSA 56.73, QED 0.86
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(OCC(N)=O)cc3)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1
InChIKey: USPCJOUIOCBQEX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 547.64, ALogP 3.67, HBA 8, HBD 3, PSA 145.53, QED 0.27
Compound (SMILES): O=C(NCCCN1CCC(N2CCCCC2)CC1)C1=Cc2cc(Br)ccc2OC1
InChIKey: SNLLGJBMDQWSKR-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 462.43, ALogP 3.68, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])o1)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1
InChIKey: VRSINMROUNVKEL-UHFFFAOYSA-N
Target: V-type proton ATPase subunit c' (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32842
Assay: PUBCHEM_BIOASSAY: Dose Response of Small Molecules that Regulate V-ATPase Proton Transport in Yeast using pHLuorin, Powder Set1. (Class of assay: confirmatory) 
Measurement: EC50  1930 nM (pChEMBL 5.714000225067139)
Descriptors: MW 394.36, ALogP 3.04, HBA 7, HBD 0, PSA 92.72, QED 0.5
Compound (SMILES): N#Cc1cccc(C(=O)Nc2ccc(-c3cccc(CN4CCCC4)c3)cc2)c1.O=C(O)C(F)(F)F
InChIKey: VXYKQXOVRYBNKD-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 = 5123 nM (pChEMBL 5.289999961853027)
Descriptors: MW 381.48, ALogP 5.07, HBA 3, HBD 1, PSA 56.13, QED 0.67
Compound (SMILES): COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5cc(Cl)ccc5[nH]4)CC3)c2c1.O=C(O)C(=O)O
InChIKey: VYONLBNTDBNJTH-SNYZSRNZSA-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 465, ALogP 4.67, HBA 5, HBD 3, PSA 73.41, QED 0.37
Compound (SMILES): COc1ccc(CCNCCCCCCNCCc2ccc(Cl)cc2)c(Cl)c1OC.Cl
InChIKey: UUOSQXFBEMVSGM-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 = 3343 nM (pChEMBL 5.480000019073486)
Descriptors: MW 453.45, ALogP 5.54, HBA 4, HBD 2, PSA 42.52, QED 0.35
Compound (SMILES): COc1cc2nc(-c3ccc(Br)cc3)cc(N)c2cc1OC
InChIKey: VMONNPUZRUPTQF-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 = 4318 nM (pChEMBL 5.369999885559082)
Descriptors: MW 359.22, ALogP 4.26, HBA 4, HBD 1, PSA 57.37, QED 0.76
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)C2CCN(c3nc4ccccc4[nH]3)CC2)CC1
InChIKey: VMUGXQGHCWYMHK-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 495.07, ALogP 4.07, HBA 5, HBD 2, PSA 67.5, QED 0.48
Compound (SMILES): Cl.Cn1c(=O)n(C)c2cc(CNCCNc3ccnc4cc(Cl)ccc34)ccc21
InChIKey: VZVZSYKIWZHYQN-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 395.89, ALogP 3.28, HBA 6, HBD 2, PSA 63.88, QED 0.49