lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1[N+](=O)[O-]
InChIKey: ZERAXQQALYYLPJ-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 402.41, ALogP 4.79, HBA 5, HBD 2, PSA 110.15, QED 0.36
Compound (SMILES): Cc1cc(O)c(-c2cc(C(=O)Nc3cccnc3)[nH]n2)cc1C
InChIKey: ZFAGLPJUIQPOBH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 308.34, ALogP 3.05, HBA 4, HBD 3, PSA 90.9, QED 0.69
Compound (SMILES): Cl.N=C(N)c1ccc(OCc2cccc(COc3ccc(C(=N)N)cc3I)c2)c(I)c1
InChIKey: ZRKQZKKKWPVCES-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Inhibition of porcine pancreatic kallikrein using BPPANA as substrate after 15 to 180 mins
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 626.24, ALogP 4.62, HBA 4, HBD 4, PSA 118.2, QED 0.17
Compound (SMILES): Cc1cc(C(F)(F)F)cc(-n2ncc(-c3ccc(C(=O)NCc4ccccc4N)cc3)c2N)n1.O=C(O)C(F)(F)F
InChIKey: ZFCYAMZUQZVHLH-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 = 4862 nM (pChEMBL 5.309999942779541)
Descriptors: MW 466.47, ALogP 4.36, HBA 6, HBD 3, PSA 111.85, QED 0.38
Compound (SMILES): CCC(=C(CC)c1ccc(O)c(CNC2CCCCC2)c1)c1ccc(O)c(CNC2CCCCC2)c1.Cl
InChIKey: YOTWPPIMVAABNW-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 = 6365 nM (pChEMBL 5.199999809265137)
Descriptors: MW 490.73, ALogP 7.67, HBA 4, HBD 4, PSA 64.52, QED 0.26
Compound (SMILES): CN(CCc1ccccc1)c1ncc(-c2cccc(CNCCC3CCCN3C)c2)cn1
InChIKey: YHSDVFHRWCKOOT-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 = 4081 nM (pChEMBL 5.389999866485596)
Descriptors: MW 429.61, ALogP 4.4, HBA 5, HBD 1, PSA 44.29, QED 0.48
Compound (SMILES): CCCCOC(=O)c1ccc(Nc2cc(C)nc3ccc(OC)cc23)cc1
InChIKey: YHXCXRGIXGMGEO-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 = 6745 nM (pChEMBL 5.170000076293945)
Descriptors: MW 364.45, ALogP 5.25, HBA 5, HBD 1, PSA 60.45, QED 0.46
Compound (SMILES): Br.C/C=C/C=C/C1=NCCc2cc(OCCC)ccc21
InChIKey: ZNRJFBICJDASOJ-WJXKTOMQSA-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 = 5224 nM (pChEMBL 5.28000020980835)
Descriptors: MW 255.36, ALogP 3.95, HBA 2, HBD 0, PSA 21.59, QED 0.73
Compound (SMILES): Cc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1.Cl
InChIKey: YPMIMCWABMFCKU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR assessed as NADP formation
Measurement: IC50 = 32270 nM (pChEMBL 4.489999771118164)
Descriptors: MW 231.3, ALogP 1.18, HBA 5, HBD 2, PSA 80, QED 0.76
Compound (SMILES): CCCN(CCC)CCCNc1ccc(C(=O)Nc2ccc(OCC)cc2)cc1[N+](=O)[O-]
InChIKey: ZGWYLTZVDIYZGX-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 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 442.56, ALogP 5.17, HBA 6, HBD 2, PSA 96.74, QED 0.24
Compound (SMILES): CCc1c(CCNCCCCCCNCCc2ccc(Br)cc2)ccc(OC)c1OC.Cl
InChIKey: ZNVVPQRHDZHILB-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 4496 nM (pChEMBL 5.349999904632568)
Descriptors: MW 491.51, ALogP 5.55, HBA 4, HBD 2, PSA 42.52, QED 0.3
Compound (SMILES): Br.N=c1n(CCN2CCCCC2)c2ccccc2n1CC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: YIHQJEHHUYYBOY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.47, ALogP 3.2, HBA 7, HBD 1, PSA 97.16, QED 0.37
Compound (SMILES): O=C(Nc1cccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccccc3)n2)c1)c1c(F)cccc1F
InChIKey: YIMMXPCRCPUBNP-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  352 nM (pChEMBL 6.453000068664551)
Descriptors: MW 519.52, ALogP 6.13, HBA 7, HBD 2, PSA 97.1, QED 0.27
Compound (SMILES): COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)c4ccc(Cl)c(Cl)c4)CC3)c2c1
InChIKey: ZIAFPPWSTNBKDA-QHCPKHFHSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 13489 nM (pChEMBL 4.869999885559082)
Descriptors: MW 474.39, ALogP 4.48, HBA 5, HBD 2, PSA 74.69, QED 0.55
Compound (SMILES): COc1cccc(OC)c1CN1CCC(N(C)CCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)CC1
InChIKey: YJUFOERKOWPFDX-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 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 684.97, ALogP 8.71, HBA 7, HBD 1, PSA 66.51, QED 0.13
Compound (SMILES): COc1ccc(C2=[N+]([O-])c3ccccc3C2=O)cc1
InChIKey: ZPCJCVQIWZJBSH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 S167A mutant expressed in Escherichia coli SG13009(pREP4) using L-Tryptophan as substrate after 25 mins by fluorescence assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 253.26, ALogP 2.52, HBA 3, HBD 0, PSA 52.37, QED 0.61
Compound (SMILES): CC1CCCN(C(=O)C(C)Nc2cc(Cl)ccc2N2CCOCC2)C1
InChIKey: ZIXQOZABHRGIPJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 365.91, ALogP 3.24, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(Br)s1
InChIKey: ZJNFOQABHVJICF-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 22650 nM (pChEMBL 4.639999866485596)
Descriptors: MW 366.26, ALogP 4.28, HBA 5, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): CCN(Cc1ccccc1)C1CCN(Cc2cc(Br)ccc2O)CC1.O=C(O)C(=O)O
InChIKey: ZXCVEHRYSFGRQC-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 403.36, ALogP 4.64, HBA 3, HBD 1, PSA 26.71, QED 0.76
Compound (SMILES): CC1(C)CC(NCCCCCCCOc2ccc(OCc3ccccc3)cc2)CC(C)(C)N1.Cl
InChIKey: ZYFYSDYXOUXJEA-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 = 3391 nM (pChEMBL 5.46999979019165)
Descriptors: MW 452.68, ALogP 6.49, HBA 4, HBD 2, PSA 42.52, QED 0.34
Compound (SMILES): CN(C)Cc1ccc(-c2ccc(NC(=O)c3ccc4c(=O)n(Cc5ccccc5)cnc4c3)cc2)cc1
InChIKey: ZYKNCGPXKXWWJE-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 = 3603 nM (pChEMBL 5.440000057220459)
Descriptors: MW 488.59, ALogP 5.43, HBA 5, HBD 1, PSA 67.23, QED 0.33
Compound (SMILES): O=C(O)C(=O)O.Oc1ccccc1CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: ZSNKLBYLHAIGRU-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 358.49, ALogP 4.3, HBA 3, HBD 1, PSA 26.71, QED 0.74
Compound (SMILES): N#Cc1c(N2CCN(c3ccc(F)cc3)CC2)nc(N)c2c(N)nc3c(c12)CC(=O)N3C1CC1
InChIKey: ZYZBQHFKIGYZKL-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 = 8891.4 nM (pChEMBL 5.050000190734863)
Descriptors: MW 458.5, ALogP 2.18, HBA 8, HBD 2, PSA 128.4, QED 0.61
Compound (SMILES): CN(C)c1ccc(C=Cc2ccc3ccccc3n2)c(Cl)c1
InChIKey: ZTDMQWKGKQMZIS-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 = 867 nM (pChEMBL 6.059999942779541)
Descriptors: MW 308.81, ALogP 5.12, HBA 2, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): Cc1ccc(-c2nc3cc(NC(=O)c4ccc([N+](=O)[O-])o4)ccc3o2)cc1Cl
InChIKey: ZTFWQEQSUDLAFK-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 = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 397.77, ALogP 5.21, HBA 6, HBD 1, PSA 111.41, QED 0.37
Compound (SMILES): COc1cc(Nc2ccnc3ccc(C(F)(F)F)cc23)cc(OC)c1OC
InChIKey: ZUNCPEIOPMEIGV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to human wild type partial length non-phosphorylated ABL1 (S229 to K512 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 378.35, ALogP 5.02, HBA 5, HBD 1, PSA 52.61, QED 0.68
Compound (SMILES): Cc1nc2c(Nc3nc(-c4ccncc4)cs3)ncnc2n1-c1ccccc1Cl
InChIKey: ZUPZMCCOELAZMR-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 = 3476 nM (pChEMBL 5.460000038146973)
Descriptors: MW 419.9, ALogP 5.04, HBA 8, HBD 1, PSA 81.41, QED 0.44
Compound (SMILES): CCC1(C)CC(CCNCc2ccccc2O)(c2ccccc2OC)CCO1
InChIKey: ZURXJQRDJNACHN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of mu-opioid receptor (unknown origin) by [35S]-GTPgammaS binding assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 383.53, ALogP 4.8, HBA 4, HBD 2, PSA 50.72, QED 0.64
Compound (SMILES): Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1-c1ccc(Cl)cc1
InChIKey: ZUYRUNKZVZVHHE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 319.19, ALogP 4.45, HBA 2, HBD 1, PSA 37.79, QED 0.74
Compound (SMILES): Oc1cccc(Nc2nc(NCc3ccccc3)c3ccccc3n2)c1
InChIKey: ZVTKMDHONJEYCY-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 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 342.4, ALogP 4.69, HBA 5, HBD 3, PSA 70.07, QED 0.49
Compound (SMILES): Cl.N=c1n(CCN2CCCCC2)c2ccccc2n1CC(O)c1ccc(Cl)c(Cl)c1
InChIKey: ZVWYHVSZQIOUIZ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 433.38, ALogP 4.45, HBA 5, HBD 2, PSA 57.18, QED 0.6
Compound (SMILES): CCOc1cc(Cl)c(C(C)NC(=O)c2cccc(OC)c2)cc1OCC
InChIKey: ZWACZQHGJUMQPG-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 377.87, ALogP 4.64, HBA 4, HBD 1, PSA 56.79, QED 0.73
Compound (SMILES): Nc1nc(N)c2c(ccc3c2ccn3Cc2ccccc2)n1
InChIKey: ZWFDKDJACHDCTD-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 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 289.34, ALogP 2.8, HBA 5, HBD 2, PSA 82.75, QED 0.59
Compound (SMILES): COc1cc(NC(C)CCCN)c2nccc(C)c2c1Oc1ccc(F)cc1
InChIKey: PUTKXMDXVJKFKD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB assessed as conversion of kynuramine to 4-hydroxyquinoline preincubated for 15 mins by fluorimetric assay
Measurement: IC50 = 33400 nM (pChEMBL 4.480000019073486)
Descriptors: MW 383.47, ALogP 5.02, HBA 5, HBD 2, PSA 69.4, QED 0.57
Compound (SMILES): C[C@H]1CO[C@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
InChIKey: PUVVRSXPYYFNAP-BBRMVZONSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO-2 in Sprague-Dawley albino rat brain microsomes assessed as reduction in bilirubin formation using hemin as substrate after 60 mins in presence of NADPH by biliverdin reductase enzyme coupled spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.79, ALogP 3.3, HBA 4, HBD 0, PSA 36.28, QED 0.85
Compound (SMILES): COc1cc(NC(C)CCCN)c2nccc(C)c2c1Oc1ccc(Cl)c(Cl)c1
InChIKey: UEFVAUCKVCFRDW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB assessed as conversion of kynuramine to 4-hydroxyquinoline preincubated for 15 mins by fluorimetric assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 434.37, ALogP 6.19, HBA 5, HBD 2, PSA 69.4, QED 0.44
Compound (SMILES): COc1cc(NC(C)CCCN)c2nccc(C)c2c1Oc1ccc(Cl)cc1Cl
InChIKey: XKRYLFKHIRRIPM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB assessed as conversion of kynuramine to 4-hydroxyquinoline preincubated for 15 mins by fluorimetric assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 434.37, ALogP 6.19, HBA 5, HBD 2, PSA 69.4, QED 0.44
Compound (SMILES): Cl.N=c1n(CCN2CCCC2)c2ccccc2n1CC(O)c1ccc(Cl)c(Cl)c1
InChIKey: IGOWUQXDPVTDKM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 419.36, ALogP 4.06, HBA 5, HBD 2, PSA 57.18, QED 0.63
Compound (SMILES): COc1cc(F)c2ncc(C#N)c(CCN3CCC(NCc4ccc5c(c4)OCCO5)CC3)c2c1.Cl
InChIKey: IMXHONGQIJILET-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 = 1731 nM (pChEMBL 5.760000228881836)
Descriptors: MW 476.55, ALogP 3.82, HBA 7, HBD 1, PSA 79.64, QED 0.56
Compound (SMILES): Br.CCn1c2c(c(=N)c3ccccc31)CCC2
InChIKey: STIZIGPVAFMDGR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 212.3, ALogP 2.63, HBA 2, HBD 1, PSA 28.78, QED 0.75
Compound (SMILES): Nc1c(Cl)cc(C(O)CNCCCCCOCCCc2ccc(O)c3ncccc23)cc1Cl.O=C(O)/C=C/C(=O)O
InChIKey: DBZOJXLJDPOLCX-WLHGVMLRSA-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 492.45, ALogP 5.27, HBA 6, HBD 4, PSA 100.63, QED 0.19
Compound (SMILES): CC(C)N1CCN(CCCNc2c3ccccc3nc3ccccc23)CC1.Cl
InChIKey: DCZBXQLQSQZDMH-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 = 4281 nM (pChEMBL 5.369999885559082)
Descriptors: MW 362.52, ALogP 4.22, HBA 4, HBD 1, PSA 31.4, QED 0.53
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCOCC4)cc13)N(CC(F)(F)F)S(=O)(=O)CC2
InChIKey: GLEZETRPRUIAGJ-AHKZPQOWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 622.71, ALogP 3.39, HBA 7, HBD 3, PSA 112.9, QED 0.32
Compound (SMILES): Cl.c1ccc2c(NCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: JJBPQPJPUDMPQL-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 478.68, ALogP 7.63, HBA 4, HBD 2, PSA 49.84, QED 0.24
Compound (SMILES): CC(C)=CCN1CCC(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)CC1
InChIKey: GNNLGOQVCVIUDI-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 388.52, ALogP 4.85, HBA 3, HBD 2, PSA 61.02, QED 0.61
Compound (SMILES): Cc1ccc(C)c(Cn2c(N3CCC(C(=O)NCc4cccs4)CC3)nc3ccccc32)c1
InChIKey: FVPGDNMUJUZFSC-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 458.63, ALogP 5.3, HBA 5, HBD 1, PSA 50.16, QED 0.43
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC(C)(C)CCCC(C)C)cc13)N(C)S(=O)(=O)C2
InChIKey: GPAVTBALSLYNRZ-LMSSTIIKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 582.81, ALogP 4.84, HBA 6, HBD 3, PSA 103.67, QED 0.27
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1
InChIKey: CLEJNLVRUMTEIS-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 487.63, ALogP 4.92, HBA 6, HBD 2, PSA 79.26, QED 0.33
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1O
InChIKey: CHILCFMQWMQVAL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.68, ALogP 5.34, HBA 2, HBD 2, PSA 49.33, QED 0.69
Compound (SMILES): CC(C)c1ccc(NC(S)=NN=Cc2ccccn2)cc1
InChIKey: YXUXXBRXOSFJOA-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 = 3731 nM (pChEMBL 5.429999828338623)
Descriptors: MW 298.42, ALogP 3.94, HBA 3, HBD 2, PSA 49.64, QED 0.39
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)c4cncc(Br)c4)ccc3n2)CC1
InChIKey: WTZHEJCPHJNXFL-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 454.37, ALogP 4.09, HBA 5, HBD 1, PSA 61.36, QED 0.64
Compound (SMILES): CCCN(CCC)CC(O)COc1ccccc1C(=O)Nc1ccccc1
InChIKey: WUHHKFJFGLSSEG-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 370.49, ALogP 3.8, HBA 4, HBD 2, PSA 61.8, QED 0.63
Compound (SMILES): CC(=O)c1sc(NC(=O)Nc2ccc(C)cc2C)nc1C
InChIKey: YEZKDQMRCWMZNO-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 303.39, ALogP 3.91, HBA 4, HBD 2, PSA 71.09, QED 0.84
Compound (SMILES): COc1ccc(-c2cn3c(C(=O)Nc4ccccc4Cl)c(-c4ccccc4)c4c3n2CCCC4)cc1
InChIKey: XZVGOIOCGWFOMX-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 496.01, ALogP 7.33, HBA 4, HBD 1, PSA 47.67, QED 0.28
Compound (SMILES): CCCCCNC(=N)c1ccc(OCCCCCOc2ccc(C(=N)NCCCCC)cc2)cc1.Cl
InChIKey: YFWCISSZEBSYNK-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 = 6736 nM (pChEMBL 5.170000076293945)
Descriptors: MW 480.7, ALogP 6.53, HBA 4, HBD 4, PSA 90.22, QED 0.11
Compound (SMILES): CS(=O)(=O)Cc1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)C5CCCCC5)c4)nn4ncccc34)n2)cc1
InChIKey: YZMIAOLPJLWPOE-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  67 nM (pChEMBL 7.173999786376953)
Descriptors: MW 581.7, ALogP 5.66, HBA 9, HBD 2, PSA 131.24, QED 0.24
Compound (SMILES): Nc1nc(N)c2c(ccc3c2ccn3C2C=CCCC2)n1
InChIKey: YZVJWGXIWBMUKD-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 = 6519 nM (pChEMBL 5.190000057220459)
Descriptors: MW 279.35, ALogP 3.03, HBA 5, HBD 2, PSA 82.75, QED 0.67
Compound (SMILES): Cc1ccnc(NC(c2cccc(OCc3ccccc3)c2)c2ccc3cccnc3c2O)c1
InChIKey: YGDWDKVACVMXAO-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 447.54, ALogP 6.42, HBA 5, HBD 2, PSA 67.27, QED 0.3
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)c4ccc(OC)c(OC)c4)ccc3n2)CC1
InChIKey: YGHVMEYBSUHIGF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.54, ALogP 3.95, HBA 6, HBD 1, PSA 66.93, QED 0.63
Compound (SMILES): Cc1ccc(C(C#N)c2ccc3c(C(F)(F)F)cc(C(F)(F)F)nc3n2)cc1
InChIKey: YGKJCHLQHUILMM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.31, ALogP 5.63, HBA 3, HBD 0, PSA 49.57, QED 0.53
Compound (SMILES): CN1CCN(c2ccc(Nc3c(C(N)=O)cnc4cc(-c5ccoc5)ccc34)cc2)CC1.Cl
InChIKey: WWDNURUEQFDKDV-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 = 6323 nM (pChEMBL 5.199999809265137)
Descriptors: MW 427.51, ALogP 4.09, HBA 6, HBD 2, PSA 87.63, QED 0.5
Compound (SMILES): COCCN(C(=O)Cc1cccs1)C(C(=O)NCc1ccc(OC)cc1)c1ccc(C(C)C)cc1
InChIKey: YGUJXWRSBKIISC-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 494.66, ALogP 4.96, HBA 5, HBD 1, PSA 67.87, QED 0.39
Compound (SMILES): CCCCCCC(N)c1ccc(OCCCOc2ccc(C(N)CCCCCC)cc2)cc1.Cl
InChIKey: ZAIWHUILJZMFBL-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 = 10703 nM (pChEMBL 4.96999979019165)
Descriptors: MW 454.7, ALogP 7.47, HBA 4, HBD 2, PSA 70.5, QED 0.23
Compound (SMILES): Fc1ccc2[nH]c3c(NCCCN4CCOCC4)ncnc3c2c1
InChIKey: YUNBRHOGRKHXNG-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 329.38, ALogP 2.38, HBA 5, HBD 2, PSA 66.07, QED 0.7
Compound (SMILES): COc1ccc(C=C2SC(=N)N(c3ccccc3OC)C2=O)cc1
InChIKey: YBPABXGFEMOUTB-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 340.4, ALogP 3.76, HBA 5, HBD 1, PSA 62.62, QED 0.86
Compound (SMILES): Oc1ccccc1CN1CCC(CCOC(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZBJVGPZLFRJZAC-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 = 3228 nM (pChEMBL 5.489999771118164)
Descriptors: MW 436, ALogP 6.45, HBA 3, HBD 1, PSA 32.7, QED 0.44
Compound (SMILES): CCOc1ccccc1CCNC(C)Cc1ccc(C(=O)Nc2ccc(CC(C)NCCc3cccc(Cl)c3)cc2)cc1
InChIKey: YBYBHEJTYRHGER-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 = 4403 nM (pChEMBL 5.360000133514404)
Descriptors: MW 598.23, ALogP 7.52, HBA 4, HBD 3, PSA 62.39, QED 0.12
Compound (SMILES): CCOc1cc(CNCCCCCCNCc2cc(OCC)c(OCC)c3ccccc23)c2ccccc2c1OCC.CS(=O)(=O)O
InChIKey: ZBTDPLNQIFJFJQ-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 = 5861 nM (pChEMBL 5.230000019073486)
Descriptors: MW 572.79, ALogP 8.03, HBA 6, HBD 2, PSA 60.98, QED 0.11
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: XWBCKKPYRUUVQU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 431.32, ALogP 5.34, HBA 4, HBD 1, PSA 54.71, QED 0.59
Compound (SMILES): Cc1cc2nc(-c3ccc(SCC(=O)Nc4ccc5c(c4)OCCO5)nc3)[nH]c2cc1C
InChIKey: YCJOZXHSSJNPJH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 446.53, ALogP 4.74, HBA 6, HBD 2, PSA 89.13, QED 0.43
Compound (SMILES): CCOCn1c(-c2ccccc2)cc2c3c(N)nc(N)nc3ccc21
InChIKey: YWPYMOZDEJUJRV-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 = 1492 nM (pChEMBL 5.829999923706055)
Descriptors: MW 333.4, ALogP 3.41, HBA 6, HBD 2, PSA 91.98, QED 0.6
Compound (SMILES): CCn1c(CN2CCN(Cc3ccccc3)CC2)nc2cc(NC(=O)c3cccs3)ccc21
InChIKey: YWTIYHOQOGEVON-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 459.62, ALogP 4.69, HBA 6, HBD 1, PSA 53.4, QED 0.44
Compound (SMILES): Cc1nc(-c2cccc(C(F)(F)F)c2)n2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc12
InChIKey: XXEFWTLZRFQXAQ-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 = 2168 nM (pChEMBL 5.659999847412109)
Descriptors: MW 482.51, ALogP 5.34, HBA 7, HBD 1, PSA 67.58, QED 0.38
Compound (SMILES): CCCN1CCN(CCCNc2c3ccccc3nc3ccccc23)CC1.Cl
InChIKey: YDDVTTLBNIUXOF-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 = 4317 nM (pChEMBL 5.369999885559082)
Descriptors: MW 362.52, ALogP 4.22, HBA 4, HBD 1, PSA 31.4, QED 0.5
Compound (SMILES): CCN(CC)CC(O)CNc1c2ccc([N+](=O)[O-])cc2nc2cc(OC)c(OC)cc12.Cl
InChIKey: YDEWUVKTIHHCKK-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 = 4357 nM (pChEMBL 5.360000133514404)
Descriptors: MW 428.49, ALogP 3.43, HBA 8, HBD 2, PSA 109.99, QED 0.29
Compound (SMILES): Cc1ccc(-n2c(C)nc3c(Nc4ccc(-c5ccncc5)cc4)ncnc32)c(C)c1
InChIKey: YSWGQURKOWDRCS-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 = 953 nM (pChEMBL 6.019999980926514)
Descriptors: MW 406.49, ALogP 5.55, HBA 6, HBD 1, PSA 68.52, QED 0.42
Compound (SMILES): CCCC(=O)NC(c1ccc(C)cc1)c1ccc2cccnc2c1O
InChIKey: YLHAGZFGLRYNET-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 334.42, ALogP 4.25, HBA 3, HBD 2, PSA 62.22, QED 0.73
Compound (SMILES): O=C(c1ccccc1F)N(Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: ZQJNQURMLQTVGE-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 340.79, ALogP 4.72, HBA 2, HBD 0, PSA 33.2, QED 0.69
Compound (SMILES): CCCN1CCN(CCNc2c3ccccc3nc3ccccc23)CC1
InChIKey: YMAWELNSSIFWLS-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 = 3219 nM (pChEMBL 5.489999771118164)
Descriptors: MW 348.49, ALogP 3.83, HBA 4, HBD 1, PSA 31.4, QED 0.69
Compound (SMILES): CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(OC)c2Br
InChIKey: ZQTZIPBQZOIPEP-DKMQYJSJSA-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 = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 559.55, ALogP 5.71, HBA 6, HBD 1, PSA 52.19, QED 0.47
Compound (SMILES): Cl.N=c1c2c(n(Cc3cccc(Cl)c3)c3c1CCC3)CCCC2
InChIKey: ZLFXTEYDBXQPME-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 312.84, ALogP 4.04, HBA 2, HBD 1, PSA 28.78, QED 0.87
Compound (SMILES): CCOc1cccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1
InChIKey: ZRCZENZERHHISS-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 357.41, ALogP 4.88, HBA 3, HBD 2, PSA 67.01, QED 0.53
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1[N+](=O)[O-]
InChIKey: ZERAXQQALYYLPJ-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 402.41, ALogP 4.79, HBA 5, HBD 2, PSA 110.15, QED 0.36
Compound (SMILES): Cc1cc(O)c(-c2cc(C(=O)Nc3cccnc3)[nH]n2)cc1C
InChIKey: ZFAGLPJUIQPOBH-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.34, ALogP 3.05, HBA 4, HBD 3, PSA 90.9, QED 0.69
Compound (SMILES): Cc1cc(C(F)(F)F)cc(-n2ncc(-c3ccc(C(=O)NCc4ccccc4N)cc3)c2N)n1.O=C(O)C(F)(F)F
InChIKey: ZFCYAMZUQZVHLH-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 = 7401 nM (pChEMBL 5.130000114440918)
Descriptors: MW 466.47, ALogP 4.36, HBA 6, HBD 3, PSA 111.85, QED 0.38
Compound (SMILES): CCC(=C(CC)c1ccc(O)c(CNC2CCCCC2)c1)c1ccc(O)c(CNC2CCCCC2)c1.Cl
InChIKey: YOTWPPIMVAABNW-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 = 4185 nM (pChEMBL 5.380000114440918)
Descriptors: MW 490.73, ALogP 7.67, HBA 4, HBD 4, PSA 64.52, QED 0.26
Compound (SMILES): CN(CCc1ccccc1)c1ncc(-c2cccc(CNCCC3CCCN3C)c2)cn1
InChIKey: YHSDVFHRWCKOOT-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 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 429.61, ALogP 4.4, HBA 5, HBD 1, PSA 44.29, QED 0.48
Compound (SMILES): CCCCOC(=O)c1ccc(Nc2cc(C)nc3ccc(OC)cc23)cc1
InChIKey: YHXCXRGIXGMGEO-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 = 6872 nM (pChEMBL 5.159999847412109)
Descriptors: MW 364.45, ALogP 5.25, HBA 5, HBD 1, PSA 60.45, QED 0.46
Compound (SMILES): Br.C/C=C/C=C/C1=NCCc2cc(OCCC)ccc21
InChIKey: ZNRJFBICJDASOJ-WJXKTOMQSA-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 = 5221 nM (pChEMBL 5.28000020980835)
Descriptors: MW 255.36, ALogP 3.95, HBA 2, HBD 0, PSA 21.59, QED 0.73
Compound (SMILES): Cc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1.Cl
InChIKey: YPMIMCWABMFCKU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR assessed as NADP formation by quadratic Morrison plot analysis
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 231.3, ALogP 1.18, HBA 5, HBD 2, PSA 80, QED 0.76
Compound (SMILES): CCCN(CCC)CCCNc1ccc(C(=O)Nc2ccc(OCC)cc2)cc1[N+](=O)[O-]
InChIKey: ZGWYLTZVDIYZGX-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 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 442.56, ALogP 5.17, HBA 6, HBD 2, PSA 96.74, QED 0.24