lovingscience/chembl-v37-raw-activities huggingface dataset:
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 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK1.   (Class of assay: confirmatory) 
Measurement: IC50  182 nM (pChEMBL 6.739999771118164)
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: 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 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: 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 = 6625 nM (pChEMBL 5.179999828338623)
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: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 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 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK4.   (Class of assay: confirmatory) 
Measurement: IC50  29 nM (pChEMBL 7.538000106811523)
Descriptors: MW 625.66, ALogP 5.56, HBA 8, HBD 3, PSA 144.37, QED 0.19
Compound (SMILES): O=C(O)c1ccc(-c2cnc3ccc(NC4CCC(O)CC4)nn23)cc1
InChIKey: FPOGRJRXTQQVHF-UHFFFAOYSA-N
Target: Protein kinase 7 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q7YTF7
Assay: PubChem BioAssay. Biochemical screen of P. falciparum PK7.   (Class of assay: confirmatory) 
Measurement: IC50  419 nM (pChEMBL 6.377999782562256)
Descriptors: MW 352.39, ALogP 2.81, HBA 6, HBD 3, PSA 99.75, QED 0.67
Compound (SMILES): COc1cc(Nc2ccnc3ccc(C(C)(C)C)cc23)cc(OC)c1OC
InChIKey: FPWOHBGDJPLADA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase NLK (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBE8
Assay: Binding affinity to biotinylated full length human NLK expressed in Escherichia coli incubated for 1.5 hrs by fluorescent tracer dependent TR-FRET based competitive ligand binding displacement assay
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
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: 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 = 10073 nM (pChEMBL 5)
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: 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 = 6964 nM (pChEMBL 5.159999847412109)
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: 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 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 405.93, ALogP 4.66, HBA 3, HBD 2, PSA 44.37, QED 0.65
Compound (SMILES): CC(C)(C)c1cc(C(=O)Nc2cccnc2)cc(C(=O)Nc2cccnc2)c1
InChIKey: GPMAWZWHYNAUCW-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  1280 nM (pChEMBL 5.89300012588501)
Descriptors: MW 374.44, ALogP 4.28, HBA 4, HBD 2, PSA 83.98, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(Nc2cc(C)nc(Nc3ccc(NC(C)=O)cc3)n2)cc1
InChIKey: GPSZMONQDUZARZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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: 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 = 8656 nM (pChEMBL 5.059999942779541)
Descriptors: MW 431.86, ALogP 3.34, HBA 9, HBD 2, PSA 130.9, QED 0.43
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3OC)n2)cc1.Cl
InChIKey: DKRVCURRUZVNLX-UHFFFAOYSA-N
Target: Protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDW1
Assay: PubChem BioAssay. Biochemical screen of P. falciparum PK6.   (Class of assay: confirmatory) 
Measurement: IC50  110 nM (pChEMBL 6.959000110626221)
Descriptors: MW 479.54, ALogP 3.95, HBA 9, HBD 3, PSA 134.55, QED 0.26
Compound (SMILES): COc1ccc2ncc(F)c(CCN3CCC(NCc4cc5c(cn4)OCCS5)CC3)c2c1.Cl
InChIKey: GDQGZJVQBAQHKI-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 = 1439 nM (pChEMBL 5.840000152587891)
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 results from the probe development effort to identify inhibitors of (NADPH oxidase 1) NOX1: Xanthine Oxidase Set 2. (Class of assay: confirmatory) [Related pubchem assays: 434953 (Psychoactive Drug Screening Program secondary screen (NOX1 inhibitors)), 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2819 (Primary screen (NOX1 inhibitors, purchased analogs set 2)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 434997 (Dose response (NOX1 inhibitors, cherry picks 2)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 2808 (Primary screen (NOX1 inhibitors, purchased analogs)), 1796 (Summary AID (NOX1 inhibitors)), 434974 (Psychoactive Drug Screening Program primary screen (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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 372.42, ALogP 5.13, HBA 4, HBD 2, PSA 67.37, QED 0.51
Compound (SMILES): Clc1ccc(-c2cnc3ccc(NCCc4cccnc4)nn23)cc1
InChIKey: GWWCGUUZGOWBJV-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  371 nM (pChEMBL 6.431000232696533)
Descriptors: MW 349.82, ALogP 4.1, HBA 5, HBD 1, PSA 55.11, QED 0.59
Compound (SMILES): CC(C)CN1C(=O)c2ccc(C(=O)Nc3nccs3)cc2C1=O
InChIKey: GQNGIQUHBDDNMN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.38, ALogP 2.65, HBA 5, HBD 1, PSA 79.37, QED 0.87
Compound (SMILES): CN(C)CCN(C)Cc1ccc(-c2ccc3c(Nc4ccc(Oc5ccccc5)cc4)ccnc3c2)o1
InChIKey: GXLOYDKPJLCFJB-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  718 nM (pChEMBL 6.144000053405762)
Descriptors: MW 492.62, ALogP 7.02, HBA 6, HBD 1, PSA 53.77, QED 0.23
Compound (SMILES): COc1c(CN2CCCC2)cccc1-c1cc2c(-c3ccc(C(=O)O)c(C(C)C)c3)ccnc2[nH]1.O=C(O)C(F)(F)F
InChIKey: GRJGOBQGYRQQNP-UHFFFAOYSA-N
Target: Protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDW1
Assay: PubChem BioAssay. Biochemical screen of P. falciparum PK6.   (Class of assay: confirmatory) 
Measurement: IC50  541 nM (pChEMBL 6.267000198364258)
Descriptors: MW 469.59, ALogP 6.32, HBA 4, HBD 2, PSA 78.45, QED 0.33
Compound (SMILES): Cl.Clc1ccc(C2CCN(CCCOc3ccc4c(c3)CCNCC4)CC2)cc1
InChIKey: GYNJEDUVXRASKG-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 = 3476 nM (pChEMBL 5.460000038146973)
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: 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 > 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: Protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDW1
Assay: PubChem BioAssay. Biochemical screen of P. falciparum PK6.   (Class of assay: confirmatory) 
Measurement: IC50  265 nM (pChEMBL 6.577000141143799)
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: 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 = 5979 nM (pChEMBL 5.21999979019165)
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: 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 = 3378 nM (pChEMBL 5.46999979019165)
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: 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 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: Protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDW1
Assay: PubChem BioAssay. Biochemical screen of P. falciparum PK6.   (Class of assay: confirmatory) 
Measurement: IC50  61 nM (pChEMBL 7.215000152587891)
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 Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 349.39, ALogP 3.11, HBA 5, HBD 2, PSA 100.46, QED 0.74
Compound (SMILES): CN(C)Cc1ccc(-c2ccc3c(Nc4ccc(Cl)cc4F)ccnc3c2)o1
InChIKey: GSNJQYAGNPYVDN-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  185 nM (pChEMBL 6.732999801635742)
Descriptors: MW 395.87, ALogP 6.09, HBA 4, HBD 1, PSA 41.3, QED 0.44
Compound (SMILES): CCCCCCc1cc2cc(-c3csc(C=Cc4ccccc4)n3)c(=O)oc2cc1O
InChIKey: HGBMOUZLBAYJRN-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 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: 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 = 4466.8 nM (pChEMBL 5.349999904632568)
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: 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 = 308 nM (pChEMBL 6.510000228881836)
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: 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 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: 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 = 22387.2 nM (pChEMBL 4.650000095367432)
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: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
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: 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 = 1959 nM (pChEMBL 5.710000038146973)
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: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 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: 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 = 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: 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 = 10000 nM (pChEMBL 5)
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: 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 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: 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 = 4466.8 nM (pChEMBL 5.349999904632568)
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: 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 368.66, ALogP 4.8, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): Oc1ccc(Nc2nc(NCc3ccccc3)c3ccccc3n2)cc1
InChIKey: DOCRZTZPMVOAGN-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of recombinant Trypanosoma brucei rhodesiense MVAT4 rhodesain expressed in Pichia pastoris using Z-FR-AMC as substrate by fluorometry
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 342.4, ALogP 4.69, HBA 5, HBD 3, PSA 70.07, QED 0.46
Compound (SMILES): CCc1cccc2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nc12
InChIKey: AVALUCMACXKKKU-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  13282 nM (pChEMBL 4.876999855041504)
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: 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 = 5927 nM (pChEMBL 5.230000019073486)
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: 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 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 350.43, ALogP 2.53, HBA 6, HBD 4, PSA 94.73, QED 0.58
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(-c3ccccc3)ncc(OCCCNCCCN3CCOCC3)c21.O=C(O)C(F)(F)F
InChIKey: CVXQNVUOESIKIH-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  38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 506.61, ALogP 2.83, HBA 11, HBD 2, PSA 129.38, QED 0.28
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: 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 = 4300 nM (pChEMBL 5.369999885559082)
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: 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 = 7788 nM (pChEMBL 5.110000133514404)
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: 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 = 4540 nM (pChEMBL 5.340000152587891)
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: 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 = 3061 nM (pChEMBL 5.510000228881836)
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: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
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: 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 574.69, ALogP 6.93, HBA 3, HBD 2, PSA 51.37, QED 0.25
Compound (SMILES): OC1CCC(Nc2ccc3ncc(-c4ccc(Cl)cc4)n3n2)CC1
InChIKey: AXFWKKMVPHEPDF-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  503 nM (pChEMBL 6.297999858856201)
Descriptors: MW 342.83, ALogP 3.77, HBA 5, HBD 2, PSA 62.45, QED 0.76
Compound (SMILES): COc1cc2cc(C(=O)Nc3ccccc3)c(N)nc2cc1OC
InChIKey: DXTQMJCEDQUJSJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
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: 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 = 3313 nM (pChEMBL 5.480000019073486)
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: 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 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: 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 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: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 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: 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 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: 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 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: 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 442.32, ALogP 6.4, HBA 2, HBD 2, PSA 57.78, QED 0.34
Compound (SMILES): CCn1cc(CN2CCCC(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)C2)c(C)n1
InChIKey: FIHSTCWFBDOULE-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  266.7 nM (pChEMBL 6.573999881744385)
Descriptors: MW 442.57, ALogP 4.61, HBA 5, HBD 2, PSA 78.84, QED 0.46
Compound (SMILES): COc1ccc(Br)cc1C1Nc2ccc3ccccc3c2C2=C1C(=O)CC(c1ccccc1)C2
InChIKey: DBMWJGNXJQSAFH-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 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: 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 = 6759 nM (pChEMBL 5.170000076293945)
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: 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 = 1073 nM (pChEMBL 5.96999979019165)
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: 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 = 751 nM (pChEMBL 6.119999885559082)
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: 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 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: 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 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: 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 = 3571 nM (pChEMBL 5.449999809265137)
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: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
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: 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 = 7079.5 nM (pChEMBL 5.150000095367432)
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: 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 = 19952.6 nM (pChEMBL 4.699999809265137)
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: 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 = 15848.9 nM (pChEMBL 4.800000190734863)
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 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK4.   (Class of assay: confirmatory) 
Measurement: IC50  26 nM (pChEMBL 7.585000038146973)
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: 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 = 89125.1 nM (pChEMBL 4.050000190734863)
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: 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 = 17782.8 nM (pChEMBL 4.75)
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: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 512.74, ALogP 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: 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 494.6, 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: 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 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: 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 = 31622.8 nM (pChEMBL 4.5)
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: 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 = 4497 nM (pChEMBL 5.349999904632568)
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: 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 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: 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 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: 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 = 7869 nM (pChEMBL 5.099999904632568)
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: 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 = 5277 nM (pChEMBL 5.28000020980835)
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: 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 476.05, ALogP 7.29, HBA 4, HBD 0, PSA 37.6, QED 0.37