lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cccnc1)c1cc(-c2cccnc2)nc2ccc(Br)cc12
InChIKey: FTNSRSTZEPZAOA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.26, ALogP 4.71, HBA 4, HBD 1, PSA 67.77, QED 0.54
Compound (SMILES): COc1cccc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1O.O=C(O)C(=O)O
InChIKey: GMQNTFRZEHGAOQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.51, ALogP 4.31, HBA 4, HBD 1, PSA 35.94, QED 0.68
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(-c3cccc(NC(=O)Nc4cccc(C#N)c4)c3)ncc(OCCCN)c21.O=C(O)C(F)(F)F
InChIKey: FTYVCHGHKZGNKV-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  170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 538.57, ALogP 3.99, HBA 11, HBD 4, PSA 195.82, QED 0.2
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc3ccccc3nc2Nc2cccc(C(F)(F)F)c2)c1
InChIKey: FOQJAGNDQYWIRF-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 448.37, ALogP 7.15, HBA 4, HBD 2, PSA 49.84, QED 0.33
Compound (SMILES): Cc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)C(c2ccccc2)c2ccccc2)n1
InChIKey: FUPVVWCOSSAOJJ-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 = 6993 nM (pChEMBL 5.159999847412109)
Descriptors: MW 399.45, ALogP 3.34, HBA 5, HBD 2, PSA 92.67, QED 0.54
Compound (SMILES): CCC1CN(S(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c2cc(Cl)ccc2O1
InChIKey: FUYVEDIRONWNRU-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays: 2613, 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2578, 2595, 2577, 2590, 2101 ]
Measurement: Potency = 2906.3 nM (pChEMBL 5.539999961853027)
Descriptors: MW 435.89, ALogP 2.99, HBA 5, HBD 2, PSA 104.81, QED 0.72
Compound (SMILES): NS(=O)(=O)CCc1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)c1
InChIKey: GNVHOZGRVFXXKG-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK1.   (Class of assay: confirmatory) 
Measurement: IC50  20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 625.66, ALogP 5.56, HBA 8, HBD 3, PSA 144.37, QED 0.19
Compound (SMILES): COc1cc(Nc2ccnc3ccc(C(C)(C)C)cc23)cc(OC)c1OC
InChIKey: FPWOHBGDJPLADA-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to biotinylated human GAK (13 to 338 residues) expressed in Escherichia coli incubated for 1.5 hrs by fluorescent tracer dependent TR-FRET based competitive ligand binding displacement assay
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 366.46, ALogP 5.3, HBA 5, HBD 1, PSA 52.61, QED 0.66
Compound (SMILES): Br.CCCCC(NCC)c1ccc(OCCOc2ccc(C(CCCC)NCC)cc2)cc1
InChIKey: FVUHIOJVFUBWRL-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 = 6149 nM (pChEMBL 5.210000038146973)
Descriptors: MW 440.67, ALogP 6.83, HBA 4, HBD 2, PSA 42.52, QED 0.26
Compound (SMILES): Cc1nc(N)nc(N)c1CCCOc1ccccc1Cl
InChIKey: FQFHZXHNVSTVIH-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 = 6407 nM (pChEMBL 5.190000057220459)
Descriptors: MW 292.77, ALogP 2.61, HBA 5, HBD 2, PSA 87.05, QED 0.83
Compound (SMILES): O=C(Nc1ccc(-c2ccc(CN3CCNCC3)cc2)cc1)c1cccc(Cl)c1.O=C(O)C(F)(F)F
InChIKey: FVVVEHBRPXCSJE-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 = 4623 nM (pChEMBL 5.329999923706055)
Descriptors: MW 405.93, ALogP 4.66, HBA 3, HBD 2, PSA 44.37, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(Nc2cc(C)nc(Nc3ccc(NC(C)=O)cc3)n2)cc1
InChIKey: GPSZMONQDUZARZ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 390.45, ALogP 4.19, HBA 6, HBD 4, PSA 108.04, QED 0.5
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(Cl)ncc(O[C@H](CCN)c3ccccc3F)c21.Cl
InChIKey: DKMOPHRAXIYBDV-UTONKHPSSA-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 431.86, ALogP 3.34, HBA 9, HBD 2, PSA 130.9, QED 0.43
Compound (SMILES): COc1ccc2ncc(F)c(CCN3CCC(NCc4cc5c(cn4)OCCS5)CC3)c2c1.Cl
InChIKey: GDQGZJVQBAQHKI-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 = 1967 nM (pChEMBL 5.710000038146973)
Descriptors: MW 468.6, ALogP 4.06, HBA 7, HBD 1, PSA 59.51, QED 0.56
Compound (SMILES): COc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc(OC)c1O
InChIKey: GWQSXPMDIQADHQ-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 = 516.9 nM (pChEMBL 6.289999961853027)
Descriptors: MW 372.42, ALogP 5.13, HBA 4, HBD 2, PSA 67.37, QED 0.51
Compound (SMILES): CC(C)CN1C(=O)c2ccc(C(=O)Nc3nccs3)cc2C1=O
InChIKey: GQNGIQUHBDDNMN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 329.38, ALogP 2.65, HBA 5, HBD 1, PSA 79.37, QED 0.87
Compound (SMILES): Cl.Clc1ccc(C2CCN(CCCOc3ccc4c(c3)CCNCC4)CC2)cc1
InChIKey: GYNJEDUVXRASKG-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 = 2449 nM (pChEMBL 5.610000133514404)
Descriptors: MW 398.98, ALogP 4.68, HBA 3, HBD 1, PSA 24.5, QED 0.71
Compound (SMILES): Fc1cc(Cl)ccc1Nc1ccnc2cc(-c3ccc(CN4CCOCC4)o3)ccc12
InChIKey: FYZPDFIIIHRTFM-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 437.9, ALogP 5.86, HBA 5, HBD 1, PSA 50.53, QED 0.42
Compound (SMILES): O=CO.O=S1(=O)NCc2ccc(Nc3nccc(Nc4ccc5c(cnn5Cc5ccccc5)c4)n3)cc21
InChIKey: GRSQTHCHDSRGMR-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  110 nM (pChEMBL 6.959000110626221)
Descriptors: MW 483.56, ALogP 4.15, HBA 8, HBD 3, PSA 113.83, QED 0.33
Compound (SMILES): CC(C)Cn1ccc2c3c(N)nc(N)nc3ccc21
InChIKey: GRVXUNVXHLBYMN-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 = 3321 nM (pChEMBL 5.480000019073486)
Descriptors: MW 255.32, ALogP 2.4, HBA 5, HBD 2, PSA 82.75, QED 0.74
Compound (SMILES): Cl.N=c1c2c(n(Cc3ccccc3)c3c1CCC3)CCCC2
InChIKey: FZKLNOIACLLKED-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 = 7220 nM (pChEMBL 5.139999866485596)
Descriptors: MW 278.4, ALogP 3.38, HBA 2, HBD 1, PSA 28.78, QED 0.87
Compound (SMILES): COc1ccc(N2CCN(C(CNC(=O)C3CCCCC3)c3ccc4c(c3)OCO4)CC2)cc1
InChIKey: GZKQFQMTVICWQB-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 465.59, ALogP 3.98, HBA 6, HBD 1, PSA 63.27, QED 0.67
Compound (SMILES): COc1ccc(Nc2ncc(C#N)c(Nc3ccccc3C(N)=O)n2)cc1N1CCN(C)CC1.Cl
InChIKey: GZKRCAZGRLLFIM-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  89 nM (pChEMBL 7.051000118255615)
Descriptors: MW 458.53, ALogP 2.69, HBA 9, HBD 3, PSA 132.43, QED 0.49
Compound (SMILES): COc1ccc(-c2cnc(N)c(-c3ccc(C(N)=O)cc3)c2)cc1OC
InChIKey: GZNHQUIWGRBEIG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 349.39, ALogP 3.11, HBA 5, HBD 2, PSA 100.46, QED 0.74
Compound (SMILES): CCCCCCc1cc2cc(-c3csc(C=Cc4ccccc4)n3)c(=O)oc2cc1O
InChIKey: HGBMOUZLBAYJRN-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 431.56, ALogP 6.92, HBA 5, HBD 1, PSA 63.33, QED 0.24
Compound (SMILES): CC(=O)c1ccc(-n2ccnc2)cc1
InChIKey: GAIQQJIMVVUTQN-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Displacement of biotinylated H3Kac14 peptide from His6-tagged human BAZ2B expressed in Escherichia coli BL21(DE3) after 30 mins by AlphaScreen assay
Measurement: IC50 = 826000 nM (pChEMBL 3.0799999237060547)
Descriptors: MW 186.21, ALogP 2.07, HBA 3, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5c(F)ccc(F)c5[nH]4)CC3)c2n1.CS(=O)(=O)O
InChIKey: HGFQWDQSJRRITP-FTBISJDPSA-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 = 1367 nM (pChEMBL 5.860000133514404)
Descriptors: MW 467.52, ALogP 3.69, HBA 6, HBD 3, PSA 86.3, QED 0.38
Compound (SMILES): COc1cccc(NC(=O)[C@H](C(C)C)n2c(=O)[nH]c3ccccc3c2=O)c1
InChIKey: HGHQOEUVKUMVFT-KRWDZBQOSA-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 367.41, ALogP 2.53, HBA 5, HBD 2, PSA 93.19, QED 0.72
Compound (SMILES): CC1CCN(CCNC(=O)c2ccc3c(=O)n(Cc4ccc(Cl)cc4)c(=S)[nH]c3c2)CC1
InChIKey: GAJBZQZTCFFEFE-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 471.03, ALogP 4.22, HBA 5, HBD 2, PSA 70.13, QED 0.53
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)c4cccc(Cl)c4)ccc3n2)CC1
InChIKey: DMZUSCNWIIQENO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 408.93, ALogP 4.59, HBA 4, HBD 1, PSA 48.47, QED 0.69
Compound (SMILES): CCCC(N)C(=O)NC1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn4c3c2Oc2ccccc2-4)C1.Cl
InChIKey: COVSIDFKMPYBEQ-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 = 3893 nM (pChEMBL 5.409999847412109)
Descriptors: MW 495.51, ALogP 2.34, HBA 8, HBD 4, PSA 152.91, QED 0.3
Compound (SMILES): CCc1ccc(C2=Nn3c(nnc3-c3cccs3)SC2)cc1
InChIKey: AUIQVDGWXRAVOO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.45, ALogP 3.93, HBA 6, HBD 0, PSA 43.07, QED 0.73
Compound (SMILES): CCN1CC=C(c2c[nH]c3ccccc23)CC1
InChIKey: AUPFODUFUNPAOB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 226.32, ALogP 3.28, HBA 1, HBD 1, PSA 19.03, QED 0.83
Compound (SMILES): Fc1ccc(-c2csc3ncnc(Cl)c23)cc1
InChIKey: CPLNBRLGQDLEKP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 264.71, ALogP 4.15, HBA 3, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): Cc1ccc(-c2nc3ccccc3o2)cc1NCc1cc(Cc2ccccc2)ccc1O
InChIKey: CPNKFVYTKCVGFT-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 420.51, ALogP 6.71, HBA 4, HBD 2, PSA 58.29, QED 0.32
Compound (SMILES): Cc1cc(Cl)c(S(=O)(=O)NC2CCCC2)cc1OCC(=O)NC1CCCCC1
InChIKey: CUVVFMKRBFEJHR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 428.98, ALogP 3.7, HBA 4, HBD 2, PSA 84.5, QED 0.69
Compound (SMILES): CCC(O)c1ccc(Br)cc1NC(=O)c1cccc(Cl)c1
InChIKey: CUWSCNYUVZAUCL-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 368.66, ALogP 4.8, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): CCc1cccc2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nc12
InChIKey: AVALUCMACXKKKU-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 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 386.43, ALogP 3.32, HBA 7, HBD 0, PSA 92.72, QED 0.5
Compound (SMILES): Cl.O=C(Nc1ccc2c(c1)CCNCC2)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: DOTUODMQMJHCKW-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 = 6126 nM (pChEMBL 5.210000038146973)
Descriptors: MW 376.89, ALogP 4.95, HBA 2, HBD 2, PSA 41.13, QED 0.68
Compound (SMILES): Cc1cccc(Nc2nc(N[C@@H]3CCCNC3)nc3cc[nH]c(=O)c23)c1.O=C(O)C(F)(F)F
InChIKey: DOUDKMZKAZEPCZ-PFEQFJNWSA-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 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 350.43, ALogP 2.53, HBA 6, HBD 4, PSA 94.73, QED 0.58
Compound (SMILES): CN1CCCN(Cc2cccc(-c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)c2)CC1.O=C(O)C(F)(F)F
InChIKey: AWIQEZTWXXLIOL-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 = 8744 nM (pChEMBL 5.059999942779541)
Descriptors: MW 433.98, ALogP 5.4, HBA 3, HBD 1, PSA 35.58, QED 0.58
Compound (SMILES): Br.CC(C)(C)c1ccccc1OCCCON1C(=N)N=C(N)NC1(C)C
InChIKey: CQZDPXVSAWSMAA-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 = 10046 nM (pChEMBL 5)
Descriptors: MW 347.46, ALogP 2.58, HBA 5, HBD 3, PSA 95.96, QED 0.69
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)NCC2CCN(Cc3ccc(O)cc3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: CRCGEBUBUNIAKP-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 = 2418 nM (pChEMBL 5.619999885559082)
Descriptors: MW 388.53, ALogP 3.2, HBA 4, HBD 2, PSA 69.64, QED 0.8
Compound (SMILES): COc1ccc(CCNCCCCCCNCCc2ccc(-c3ccccc3)cc2)cc1OC.Cl
InChIKey: CWOUKPLWLHEVMU-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 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 460.66, ALogP 5.9, HBA 4, HBD 2, PSA 42.52, QED 0.26
Compound (SMILES): CCCCNc1cc(C)nc(NCc2ccccc2)n1
InChIKey: DPOXNTYFLHVMNX-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 270.38, ALogP 3.61, HBA 4, HBD 2, PSA 49.84, QED 0.75
Compound (SMILES): O=C(NC1CCN(CCN2CCC(c3c[nH]c4ccccc34)CC2)CC1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: CRCZATXWUOULPT-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 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 574.69, ALogP 6.93, HBA 3, HBD 2, PSA 51.37, QED 0.25
Compound (SMILES): COc1cc2cc(C(=O)Nc3ccccc3)c(N)nc2cc1OC
InChIKey: DXTQMJCEDQUJSJ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 323.35, ALogP 3.09, HBA 5, HBD 2, PSA 86.47, QED 0.77
Compound (SMILES): COc1ccc2cc(CNCCCCCCNCc3ccc4cc(OC)ccc4c3)ccc2c1.CS(=O)(=O)O
InChIKey: FEZYBTAEUCVVDL-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 = 3515 nM (pChEMBL 5.449999809265137)
Descriptors: MW 456.63, ALogP 6.45, HBA 4, HBD 2, PSA 42.52, QED 0.23
Compound (SMILES): COCCNCC(O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
InChIKey: DSIQFIHYYDCOLI-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 367.28, ALogP 3.7, HBA 4, HBD 2, PSA 46.42, QED 0.63
Compound (SMILES): CNCCCNc1ccnc2cc(Cl)ccc12
InChIKey: DSQFFQFYQVGMPS-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 249.75, ALogP 2.91, HBA 3, HBD 2, PSA 36.95, QED 0.8
Compound (SMILES): Cc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1S(=O)(=O)N1CCN(CCO)CC1
InChIKey: DYSVLVHLRSMYFF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 466.57, ALogP 1.86, HBA 8, HBD 1, PSA 103.93, QED 0.48
Compound (SMILES): COc1cccc(NC(=O)c2ccc(NCCCN3CCC(C)CC3)c([N+](=O)[O-])c2)c1
InChIKey: DTIOIVMYVABWOA-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 = 5751 nM (pChEMBL 5.239999771118164)
Descriptors: MW 426.52, ALogP 4.39, HBA 6, HBD 2, PSA 96.74, QED 0.35
Compound (SMILES): CCCNc1nc(Nc2ccccc2C)nc2ccccc12
InChIKey: FHMBYIIWVGHHRU-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 = 4496 nM (pChEMBL 5.349999904632568)
Descriptors: MW 292.39, ALogP 4.5, HBA 4, HBD 2, PSA 49.84, QED 0.73
Compound (SMILES): O=C(Nc1ccc(-c2nc3cc4ccccc4cc3[nH]2)cc1)c1cccc(Br)c1
InChIKey: DALJFINQIRVMMQ-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 442.32, ALogP 6.4, HBA 2, HBD 2, PSA 57.78, QED 0.34
Compound (SMILES): COc1ccc(Br)cc1C1Nc2ccc3ccccc3c2C2=C1C(=O)CC(c1ccccc1)C2
InChIKey: DBMWJGNXJQSAFH-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 510.43, ALogP 7.68, HBA 3, HBD 1, PSA 38.33, QED 0.31
Compound (SMILES): CCC(CSC1CCCCC1)N(C)CCN(C)C(CC)CSC1CCCCC1.Cl
InChIKey: DUVNXKIUOQRPRI-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 = 7539 nM (pChEMBL 5.119999885559082)
Descriptors: MW 428.8, ALogP 6.54, HBA 4, HBD 0, PSA 6.48, QED 0.33
Compound (SMILES): Cc1cccc(Cn2ccc3c4c(N)nc(N)nc4ccc32)c1
InChIKey: FJQVFCYIXXVYOA-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 = 1494 nM (pChEMBL 5.829999923706055)
Descriptors: MW 303.37, ALogP 3.11, HBA 5, HBD 2, PSA 82.75, QED 0.6
Compound (SMILES): Cc1cc(Nc2ncc(C#N)c(Nc3ccccc3C(N)=O)n2)ccc1N1CCN(C)CC1.Cl
InChIKey: DCPMQMOBRFBDQU-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 = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 442.53, ALogP 2.99, HBA 8, HBD 3, PSA 123.2, QED 0.53
Compound (SMILES): Cc1ccc(N2C(=O)C3C(C2=O)C2(c4ccccc4)C(=O)C3(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)cc1
InChIKey: FCLDOLAQOJSJQS-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 571.68, ALogP 7.18, HBA 3, HBD 0, PSA 54.45, QED 0.21
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1ccc(Br)o1
InChIKey: DVXXNAVZPFVCHP-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 383.67, ALogP 4.94, HBA 3, HBD 1, PSA 45.48, QED 0.82
Compound (SMILES): CCOc1c(CCNCCCCNCCc2ccc3ccccc3c2OCC)ccc2ccccc12.CS(=O)(=O)O
InChIKey: FKMNEJNEVPJIAG-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 = 8379 nM (pChEMBL 5.079999923706055)
Descriptors: MW 484.68, ALogP 6.54, HBA 4, HBD 2, PSA 42.52, QED 0.19
Compound (SMILES): CCOc1ccc(Nc2nc(N)c3ccccc3n2)cc1.Cl
InChIKey: DEGSOOYBAVYDEO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.33, ALogP 3.35, HBA 5, HBD 2, PSA 73.06, QED 0.77
Compound (SMILES): O=C(CSc1nc(-c2ccccc2Cl)ns1)Nc1ccc2c(c1)OCO2
InChIKey: FWMWXQUQHRKWNI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 405.89, ALogP 4.32, HBA 7, HBD 1, PSA 73.34, QED 0.64
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c(C)n1Cc1ccco1
InChIKey: DKTHQTYDYXDXIK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 431.49, ALogP 3.71, HBA 5, HBD 1, PSA 84.55, QED 0.49
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccccc2)sc2c(O)c(CN(CC)CC)ccc12.Cl
InChIKey: FRNFXNPOJTVGPU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 426.54, ALogP 4.88, HBA 6, HBD 2, PSA 78.87, QED 0.5
Compound (SMILES): CC(=O)Nc1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ncccc34)n2)c1
InChIKey: DEVQJKOEOQDSFY-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 576.57, ALogP 6.09, HBA 8, HBD 3, PSA 126.2, QED 0.21
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(-c3ccccc3)cc(C(=O)N3CCOCC3)c12
InChIKey: FXJSXXVLIKSSET-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.47, ALogP 3.87, HBA 5, HBD 0, PSA 60.25, QED 0.53
Compound (SMILES): Cc1ccc(-n2ncc(C(=O)Nc3cc(Cl)cc(Cl)c3)c2C2CCNCC2)cc1C.Cl
InChIKey: FXKYHBQTBXFPSE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 443.38, ALogP 5.52, HBA 4, HBD 2, PSA 58.95, QED 0.56
Compound (SMILES): CC(C)Oc1ccc2ccccc2c1CNCCCCCCNCc1c(OC(C)C)ccc2ccccc12.CS(=O)(=O)O
InChIKey: DFMKGEVZRXMAIM-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 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 512.74, ALogP 8.01, HBA 4, HBD 2, PSA 42.52, QED 0.16
Compound (SMILES): CN(c1ccc(NC(=O)Nc2cc(C(C)(C)C)on2)cc1)c1ccnc(NCCN2CCOCC2)n1.O=C(O)C(F)(F)F
InChIKey: DLLPJKQUOPGJQH-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 = 3492 nM (pChEMBL 5.460000038146973)
Descriptors: MW 494.6, ALogP 3.92, HBA 9, HBD 3, PSA 120.68, QED 0.43
Compound (SMILES): CC(=NNC(S)=NCCc1ccccc1)c1ccccn1
InChIKey: FXUCEMBJWUSEDC-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 = 9843 nM (pChEMBL 5.010000228881836)
Descriptors: MW 298.41, ALogP 2.92, HBA 3, HBD 2, PSA 49.64, QED 0.39
Compound (SMILES): O=C(CCC1CCCCC1=O)c1ccccc1
InChIKey: DLXLLGBRYIRLPH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 230.31, ALogP 3.41, HBA 2, HBD 0, PSA 34.14, QED 0.74
Compound (SMILES): COc1ccccc1-c1cccc(CNC2CCN(CC3Cn4c(=O)ccc5ccc(F)c3c54)CC2)c1.O=C(O)C(F)(F)F
InChIKey: FSLDQTPMRARNLB-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 = 18067 nM (pChEMBL 4.739999771118164)
Descriptors: MW 497.61, ALogP 5.17, HBA 5, HBD 1, PSA 46.5, QED 0.38
Compound (SMILES): COc1ccc(O)c(C(=O)c2cnc3c(c2)c(-c2ccc(F)cc2)c(C#N)c(=O)n3C)c1
InChIKey: GKWYFHWVBFWSJS-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 429.41, ALogP 3.56, HBA 7, HBD 1, PSA 105.21, QED 0.5
Compound (SMILES): COc1ccc(CN2CCCC(C(=O)c3ccc(C(F)(F)F)cc3)C2)c(O)c1
InChIKey: FNGPGEHLNKUIHA-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 393.4, ALogP 4.51, HBA 4, HBD 1, PSA 49.77, QED 0.76
Compound (SMILES): CC1CCCN1Cc1cccc(-c2ccc(C(=O)NCCOc3ccccc3)s2)c1.O=C(O)C(F)(F)F
InChIKey: FSSJAKFFCUAHPE-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 = 6346 nM (pChEMBL 5.199999809265137)
Descriptors: MW 420.58, ALogP 5.21, HBA 4, HBD 1, PSA 41.57, QED 0.51
Compound (SMILES): Br.Cc1ccnc(Nc2nc(-c3ccccn3)cs2)c1
InChIKey: FTEZCDZPGCJGHW-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 = 3878 nM (pChEMBL 5.409999847412109)
Descriptors: MW 268.35, ALogP 3.65, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): Cc1cc(C=C2SC(=Nc3ccccc3)N(C3CCCC3)C2=O)c(C)n1-c1ccc(Cl)cc1
InChIKey: DHRLFEJASBKCIX-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 476.05, ALogP 7.29, HBA 4, HBD 0, PSA 37.6, QED 0.37
Compound (SMILES): O=C(Nc1cccnc1)c1cc(-c2cccnc2)nc2ccc(Br)cc12
InChIKey: FTNSRSTZEPZAOA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 405.26, ALogP 4.71, HBA 4, HBD 1, PSA 67.77, QED 0.54
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc3ccccc3nc2Nc2cccc(C(F)(F)F)c2)c1
InChIKey: FOQJAGNDQYWIRF-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 448.37, ALogP 7.15, HBA 4, HBD 2, PSA 49.84, QED 0.33
Compound (SMILES): Cc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)C(c2ccccc2)c2ccccc2)n1
InChIKey: FUPVVWCOSSAOJJ-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 = 4068 nM (pChEMBL 5.389999866485596)
Descriptors: MW 399.45, ALogP 3.34, HBA 5, HBD 2, PSA 92.67, QED 0.54
Compound (SMILES): CCC1CN(S(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c2cc(Cl)ccc2O1
InChIKey: FUYVEDIRONWNRU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 435.89, ALogP 2.99, HBA 5, HBD 2, PSA 104.81, QED 0.72
Compound (SMILES): COc1cc(Nc2ccnc3ccc(C(C)(C)C)cc23)cc(OC)c1OC
InChIKey: FPWOHBGDJPLADA-UHFFFAOYSA-N
Target: Atypical kinase COQ8A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI60
Assay: Binding affinity to biotinylated full length human ADCK3 expressed in Escherichia coli incubated for 1.5 hrs by fluorescent tracer dependent TR-FRET based competitive ligand binding displacement assay
Measurement: Kd = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 366.46, ALogP 5.3, HBA 5, HBD 1, PSA 52.61, QED 0.66
Compound (SMILES): Br.CCCCC(NCC)c1ccc(OCCOc2ccc(C(CCCC)NCC)cc2)cc1
InChIKey: FVUHIOJVFUBWRL-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 = 7622 nM (pChEMBL 5.119999885559082)
Descriptors: MW 440.67, ALogP 6.83, HBA 4, HBD 2, PSA 42.52, QED 0.26
Compound (SMILES): Cc1nc(N)nc(N)c1CCCOc1ccccc1Cl
InChIKey: FQFHZXHNVSTVIH-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 292.77, ALogP 2.61, HBA 5, HBD 2, PSA 87.05, QED 0.83