lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIKey: YABJJWZLRMPFSI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
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 518.42, ALogP 6.93, HBA 6, HBD 2, PSA 80.65, QED 0.25
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: TUVCWJQQGGETHL-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Binding constant for MAPKAPK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21
InChIKey: RAHBGWKEPAQNFF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
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 373.46, ALogP 4.04, HBA 5, HBD 3, PSA 78.94, QED 0.63
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
InChIKey: ODPGGGTTYSGTGO-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Binding constant for MAPKAPK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 529.57, ALogP 5.11, HBA 7, HBD 3, PSA 94.65, QED 0.37
Compound (SMILES): Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIKey: YABJJWZLRMPFSI-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30519
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 518.42, ALogP 6.93, HBA 6, HBD 2, PSA 80.65, QED 0.25
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: TUVCWJQQGGETHL-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Binding constant for MAPKAPK5 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): COc1cc(Nc2ncc3c(C)nc(-c4cc5ccccc5[nH]4)n3n2)cc(OC)c1OC
InChIKey: LXDPQXXUVGVIND-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P3R8
Assay: Inhibition of NEK5 (unknown origin) assessed as dissociation constant
Measurement: Kd = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 430.47, ALogP 4.35, HBA 8, HBD 2, PSA 98.59, QED 0.41
Compound (SMILES): Br.CCCCCCCCn1c2c(c(=N)c3c1CCC3)CCCC2
InChIKey: AJTRJQIZPALDQC-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 300.49, ALogP 4.7, HBA 2, HBD 1, PSA 28.78, QED 0.71
Compound (SMILES): CC(CO)(CO)NCc1cc2ccc3ccsc3c2c2ccccc12.CS(=O)(=O)O
InChIKey: IJOUOKRFCOUIIS-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 = 3596 nM (pChEMBL 5.440000057220459)
Descriptors: MW 351.47, ALogP 4.04, HBA 4, HBD 3, PSA 52.49, QED 0.48
Compound (SMILES): c1ccc(CSC2=NNC(c3ccccn3)S2)cc1
InChIKey: IQZPEFTWPLGMGB-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 287.41, ALogP 3.62, HBA 5, HBD 1, PSA 37.28, QED 0.94
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1ccn2ncc(-c3cccc(Cl)c3)c2n1
InChIKey: QCGAHSHQTXYFSB-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 = 9496 nM (pChEMBL 5.019999980926514)
Descriptors: MW 432.92, ALogP 3.71, HBA 6, HBD 2, PSA 74.56, QED 0.51
Compound (SMILES): COc1ccc(CNC2Cc3ccccc3C2)cc1-c1ccc(S(=O)(=O)NCCN2CCCC2)c(F)c1.O=C(O)C(F)(F)F
InChIKey: QCQKJUNDWVMEFS-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 = 7112 nM (pChEMBL 5.150000095367432)
Descriptors: MW 523.67, ALogP 4.13, HBA 5, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(N)=O)n2)n[nH]1
InChIKey: ZDLDYIJALYZMCW-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  129 nM (pChEMBL 6.888999938964844)
Descriptors: MW 343.78, ALogP 2.75, HBA 6, HBD 4, PSA 121.61, QED 0.56
Compound (SMILES): COc1cc(NCC(O)CNc2cc(OC)c3ccccc3n2)nc2ccccc12
InChIKey: MZKLUKXVYOGJTF-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 = 5885 nM (pChEMBL 5.230000019073486)
Descriptors: MW 404.47, ALogP 3.69, HBA 7, HBD 3, PSA 88.53, QED 0.41
Compound (SMILES): Cl.NC1=NC2(CCCCC2)N(Cc2ccc(Cl)c(Cl)c2)C(N)=N1
InChIKey: QDDPWIJSGZVHGH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as NADPH consumption for conversion of dihydrofolic acid to tetrahydrofolic acid after 6 mins every 5 sec by UV-Visible Spectrophotometer method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.26, ALogP 3.1, HBA 5, HBD 2, PSA 80, QED 0.87
Compound (SMILES): CN(C)Cc1cccc(-c2ccc(NC(=O)c3ccc4c(=O)n(C5CCCCC5)cnc4c3)cc2)c1
InChIKey: RCXKMZSCFFOGCY-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 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 480.61, ALogP 5.88, HBA 5, HBD 1, PSA 67.23, QED 0.37
Compound (SMILES): CCCCCCCCN1CCN(CCCCCCNc2c3ccccc3nc3ccccc23)CC1.Cl
InChIKey: MTLVXKGOTVBROY-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 = 7859 nM (pChEMBL 5.110000133514404)
Descriptors: MW 474.74, ALogP 7.34, HBA 4, HBD 1, PSA 31.4, QED 0.18
Compound (SMILES): CN1CCN(CCCN(Cc2ccc(-c3ccc(CNC4CCCC4)cc3)cc2)C(=O)CCC2CCCC2)CC1.O=C(O)C(F)(F)F
InChIKey: ZNGUKDADOLHAOR-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 = 3785 nM (pChEMBL 5.420000076293945)
Descriptors: MW 544.83, ALogP 6.32, HBA 4, HBD 1, PSA 38.82, QED 0.32
Compound (SMILES): Cl.N=C(N)c1ccc(Nc2nc(Nc3ccc(-c4ccccc4)cc3)ncc2[N+](=O)[O-])cc1
InChIKey: OIAGPUQTLVHRHH-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  164 nM (pChEMBL 6.784999847412109)
Descriptors: MW 425.45, ALogP 4.82, HBA 7, HBD 4, PSA 142.85, QED 0.14
Compound (SMILES): CCNC(=O)Nc1ccc(-c2cnc(N)c(-c3nc4ccc(OC)cc4[nH]3)c2)cc1
InChIKey: ROELKJJXMDMLAT-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK1.   (Class of assay: confirmatory) 
Measurement: IC50  145 nM (pChEMBL 6.839000225067139)
Descriptors: MW 402.46, ALogP 4.02, HBA 5, HBD 4, PSA 117.95, QED 0.4
Compound (SMILES): CN1CCCN(Cc2cccc(-c3ccc(CNC(=O)c4cccc(Cl)c4)c(F)c3)c2)CC1.O=C(O)C(F)(F)F
InChIKey: WYMDMQVNCPSAKJ-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 = 7455 nM (pChEMBL 5.130000114440918)
Descriptors: MW 466, ALogP 5.21, HBA 3, HBD 1, PSA 35.58, QED 0.54
Compound (SMILES): CCN(CC)CCNc1nccc(N(C)c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)n1.O=C(O)C(F)(F)F
InChIKey: PFPJOYCGKSSPLT-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  917 nM (pChEMBL 6.038000106811523)
Descriptors: MW 519.55, ALogP 5.8, HBA 6, HBD 3, PSA 85.42, QED 0.29
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccccc2)c2ccccc2n1.Cl
InChIKey: QYRHKXPDGCWSIH-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 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 326.4, ALogP 5.43, HBA 4, HBD 2, PSA 49.84, QED 0.53
Compound (SMILES): COc1ccc2nc(NC(N)=NC(=O)Nc3ccccc3)nc(C)c2c1
InChIKey: XAVPMMOTFNOEMA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.38, ALogP 2.91, HBA 4, HBD 3, PSA 114.52, QED 0.49
Compound (SMILES): CCCOc1c(CCNCCCCNCCc2ccc3ccccc3c2OCCC)ccc2ccccc12.CS(=O)(=O)O
InChIKey: NPVCKYNGNLWWLY-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 512.74, ALogP 7.32, HBA 4, HBD 2, PSA 42.52, QED 0.15
Compound (SMILES): Br.CCCCCCCn1c2c(c(=N)c3c1CCC3)CCCC2
InChIKey: OOJPLVZRYCGZCN-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 286.46, ALogP 4.31, HBA 2, HBD 1, PSA 28.78, QED 0.76
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1
InChIKey: NMASMBWBAZCNKJ-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 373.41, ALogP 4.5, HBA 4, HBD 2, PSA 76.24, QED 0.54
Compound (SMILES): Cc1[nH]c(C)c(-c2ccc(Oc3ccc(Cl)cc3)cc2)c(=O)c1C
InChIKey: SBYRYCWKVPVRTO-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 = 8381 nM (pChEMBL 5.079999923706055)
Descriptors: MW 339.82, ALogP 5.41, HBA 2, HBD 1, PSA 42.09, QED 0.69
Compound (SMILES): Cl.N=C(N)NN=Cc1c2ccccc2c(Cl)c2ccc(Cl)cc12
InChIKey: XKFMIHBFWWOQER-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 = 3131 nM (pChEMBL 5.5)
Descriptors: MW 331.21, ALogP 4.12, HBA 2, HBD 3, PSA 74.26, QED 0.29
Compound (SMILES): COc1cccc(OC)c1CN1CCC(N(C)CCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)CC1
InChIKey: WOYDDWUUHPCEGI-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 = 3224 nM (pChEMBL 5.489999771118164)
Descriptors: MW 670.94, ALogP 8.32, HBA 7, HBD 1, PSA 66.51, QED 0.14
Compound (SMILES): CCC(=O)Nc1cc(=O)[nH]c2nc(-c3ccc(Cl)cc3)nn12
InChIKey: NOEXGBWMQPGVAS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.74, ALogP 2.09, HBA 5, HBD 2, PSA 92.15, QED 0.77
Compound (SMILES): CC(C)CNCc1cccc(-c2ccc(CN(CCCN3CCN(C)CC3)C(=O)CCC3CCCC3)cc2)c1.O=C(O)C(F)(F)F
InChIKey: SEHCHYURLNAVOE-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 = 4082 nM (pChEMBL 5.389999866485596)
Descriptors: MW 532.82, ALogP 6.04, HBA 4, HBD 1, PSA 38.82, QED 0.32
Compound (SMILES): CS(=O)(=O)O.c1ccc2c(CNCCCCCCNCc3c(OCC4CC4)ccc4ccccc34)c(OCC3CC3)ccc2c1
InChIKey: UFQVRASZSGWDHE-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 536.76, ALogP 8.01, HBA 4, HBD 2, PSA 42.52, QED 0.13
Compound (SMILES): CCN(CC)CCn1c(=N)n(CC(O)c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: XHZWSEKMWHOSAC-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 421.37, ALogP 4.3, HBA 5, HBD 2, PSA 57.18, QED 0.57
Compound (SMILES): CS(=O)(=O)Cc1ccc(Nc2nccc(-c3c(-c4cccc(C(=O)Nc5c(F)cccc5F)c4)nn4ccccc34)n2)cc1
InChIKey: PVGGIVADBWZTGR-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  105 nM (pChEMBL 6.979000091552734)
Descriptors: MW 610.65, ALogP 6.28, HBA 8, HBD 2, PSA 118.35, QED 0.21
Compound (SMILES): COc1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)c1
InChIKey: UNTLWHGHCKXMBU-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  87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 548.55, ALogP 6.74, HBA 7, HBD 2, PSA 93.44, QED 0.23
Compound (SMILES): N#Cc1cc(C(=O)c2cc(Br)ccc2O)cn(C2CCCCC2)c1=O
InChIKey: WTAVOSVJMMSCTR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.26, ALogP 3.92, HBA 5, HBD 1, PSA 83.09, QED 0.79
Compound (SMILES): Cn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)Nc1ccc(F)cc1F
InChIKey: YDMCNKUCKHWGIM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 475.22, ALogP 5.79, HBA 3, HBD 2, PSA 58.95, QED 0.47
Compound (SMILES): CC(C)(CNC(=O)C1CCN(CCOc2ccc(F)c(F)c2)CC1)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccncc2)[nH]1.Cl
InChIKey: LJFWGVUKRWXZMX-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  664 nM (pChEMBL 6.177999973297119)
Descriptors: MW 610.11, ALogP 5.96, HBA 6, HBD 3, PSA 103.37, QED 0.2
Compound (SMILES): COc1cccc(NC(=O)c2ccc(NCCCN3CC(C)CC(C)C3)c([N+](=O)[O-])c2)c1
InChIKey: LRAMWMMVZIGQPU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 440.54, ALogP 4.64, HBA 6, HBD 2, PSA 96.74, QED 0.34
Compound (SMILES): Cc1cc(Nc2ccc(Cl)cc2)n2nc(C(F)(F)F)nc2n1
InChIKey: CMTZXCREJMUZHB-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 327.7, ALogP 3.85, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Nc1c2c(nc3ccc(Oc4ccc(Cl)cc4)cc13)CCCC2
InChIKey: APFRPSBWVSEADR-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 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 324.81, ALogP 5.14, HBA 3, HBD 1, PSA 48.14, QED 0.71
Compound (SMILES): COc1ccc(CNC(=O)c2cc3c(=O)n4ccccc4nc3n(CCc3ccccc3)c2=N)cc1
InChIKey: APMHAUXGTHQWRF-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 479.54, ALogP 3.31, HBA 7, HBD 2, PSA 101.48, QED 0.35
Compound (SMILES): CCC1(C)CC(CCNCc2ccccc2O)(c2ccc(C)cc2)CCO1
InChIKey: AZZXQPIFKYDBCE-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 367.53, ALogP 5.1, HBA 3, HBD 2, PSA 41.49, QED 0.67
Compound (SMILES): NC[C@H]1CC[C@]2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3
InChIKey: WAFZISBSKUIZLT-PDIZPCIFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 293.41, ALogP 2.96, HBA 4, HBD 1, PSA 53.71, QED 0.76
Compound (SMILES): CC(C)c1ccc(-c2noc(SCC(=O)N(C)c3ccc(F)cc3)n2)cc1
InChIKey: CUBZFEJWCZIFHI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.46, ALogP 4.75, HBA 5, HBD 0, PSA 59.23, QED 0.57
Compound (SMILES): C[C@H](Cc1ccc(OCCCCCCOc2ccc(C[C@@H](C)N[C@H](C)c3ccccc3)cc2)cc1)NC[C@H](O)c1cccc(Cl)c1.Cl
InChIKey: CUYNRCSINXJENB-UPUMOWCGSA-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 = 6133 nM (pChEMBL 5.210000038146973)
Descriptors: MW 643.31, ALogP 8.89, HBA 5, HBD 3, PSA 62.75, QED 0.08
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(-c3cccc(NC(=O)Nc4ccc5c(c4)CCC5)c3)ncc(OCCCN)c21.O=C(O)C(F)(F)F
InChIKey: BCQAEPLUDGRESN-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  59 nM (pChEMBL 7.229000091552734)
Descriptors: MW 553.63, ALogP 4.61, HBA 10, HBD 4, PSA 172.03, QED 0.19
Compound (SMILES): Cn1nc(C(F)(F)F)c(-c2ccc(F)cc2)c1NC(=O)Nc1ccc(F)cc1
InChIKey: BJWCFFZTMUBHLH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 396.32, ALogP 5.03, HBA 3, HBD 2, PSA 58.95, QED 0.61
Compound (SMILES): COc1ccc2ncc(F)c(CCN3CC[C@H](NCc4cc(C#N)c5c(c4)OCCO5)[C@H](O)C3)c2c1
InChIKey: BNNMDKYHPHMEMU-LOSJGSFVSA-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 = 1514 nM (pChEMBL 5.820000171661377)
Descriptors: MW 492.55, ALogP 2.79, HBA 8, HBD 2, PSA 99.87, QED 0.52
Compound (SMILES): NC(=O)c1ccccc1Nc1nc(Nc2cc[nH]n2)ncc1Cl
InChIKey: LQGRHZWZWSCDLT-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  186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 329.75, ALogP 2.44, HBA 6, HBD 4, PSA 121.61, QED 0.57
Compound (SMILES): CCOc1ccccc1CNc1nccc(NCc2ccc(Cl)cc2Cl)n1
InChIKey: QXYPXKRJRYCLSR-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 13489 nM (pChEMBL 4.869999885559082)
Descriptors: MW 403.31, ALogP 5.41, HBA 5, HBD 2, PSA 59.07, QED 0.53
Compound (SMILES): C=CCc1cc(OC)ccc1OCCCOc1c(C)nc(N)nc1N.Cl
InChIKey: LFTSKRTVHIBACV-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 = 1275 nM (pChEMBL 5.889999866485596)
Descriptors: MW 344.42, ALogP 2.53, HBA 7, HBD 2, PSA 105.51, QED 0.53
Compound (SMILES): Brc1ccc(Nc2nc3ccccc3nc2Nc2ccc(Br)cc2)cc1
InChIKey: NVDLICVFRRZMPR-UHFFFAOYSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of recombinant Plasmodium falciparum SUB1 using SERA4st1F-6R1 as substrate by fluorescence spectrophotometer
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 470.17, ALogP 6.64, HBA 4, HBD 2, PSA 49.84, QED 0.35
Compound (SMILES): CCOc1cc(Br)c(C(C)NC(=O)c2cccc(OC)c2)cc1OCC
InChIKey: IPXGOPWZGKLOMJ-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 422.32, ALogP 4.75, HBA 4, HBD 1, PSA 56.79, QED 0.67
Compound (SMILES): Clc1ncnc2scc(-c3ccc(Br)cc3)c12
InChIKey: TYMAQOZPKMPEEI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.62, ALogP 4.77, HBA 3, HBD 0, PSA 25.78, QED 0.6
Compound (SMILES): COc1cc(-c2nnc(SCC(=O)Nc3cc(C)on3)n2C)cc(OC)c1O
InChIKey: YOWJORQPDBDJQP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.44, ALogP 2.23, HBA 10, HBD 2, PSA 124.53, QED 0.57
Compound (SMILES): CC(O)C(=O)O.CCOc1ccc2nc3cc(N)ccc3c(N)c2c1
InChIKey: IYLLULUTZPKQBW-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 = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 253.3, ALogP 2.95, HBA 4, HBD 2, PSA 74.16, QED 0.54
Compound (SMILES): CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(O)c2Cl
InChIKey: NQHIDPMLUMTPJU-ATTMEURXSA-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 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 501.07, ALogP 5.29, HBA 6, HBD 2, PSA 63.19, QED 0.56
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccccc2)sc2c(O)c(CN(CC)CC)ccc12
InChIKey: NJNKZMOPGWSRLN-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 426.54, ALogP 4.88, HBA 6, HBD 2, PSA 78.87, QED 0.5
Compound (SMILES): CCCCNCc1ccc(-c2nc(CN(Cc3ccc(Cl)c(Cl)c3)C(=O)CN(C)C)cs2)cc1.O=C(O)C(F)(F)F
InChIKey: UQDQVDDHDBDAPX-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 = 5025 nM (pChEMBL 5.300000190734863)
Descriptors: MW 519.54, ALogP 6.1, HBA 5, HBD 1, PSA 48.47, QED 0.29
Compound (SMILES): CC1(CCN2CCC(c3c[nH]c4cnccc34)CC2)CCCc2c(Br)cccc2C1=O.Cl
InChIKey: NFAJNWGIMFBZCU-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 = 6424 nM (pChEMBL 5.190000057220459)
Descriptors: MW 480.45, ALogP 6.12, HBA 3, HBD 1, PSA 48.99, QED 0.46
Compound (SMILES): Cc1cc(OCCN2CCCCC2)ccc1NC(=O)c1cccc2c(=O)n(Cc3ccc(Cl)cc3)cnc12
InChIKey: PDBGYRXSNWMULZ-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 = 1205 nM (pChEMBL 5.920000076293945)
Descriptors: MW 531.06, ALogP 5.52, HBA 6, HBD 1, PSA 76.46, QED 0.32
Compound (SMILES): Br.CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(O)c2I
InChIKey: NOTSXXHENAAMDK-BJNIXZILSA-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 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 592.52, ALogP 5.25, HBA 6, HBD 2, PSA 63.19, QED 0.45
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1ccc(N2CCN(c3ccncc3)CC2)cc1.O=C(O)C(F)(F)F
InChIKey: KGVDUWVAIZLVIZ-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 = 4742 nM (pChEMBL 5.320000171661377)
Descriptors: MW 398.51, ALogP 4.15, HBA 4, HBD 1, PSA 48.47, QED 0.72
Compound (SMILES): CS(=O)(=O)Cc1ccc(Nc2ncc(Cl)c(Nc3cccnc3C(N)=O)n2)cc1.Cl
InChIKey: VVYKKLLGYYDIFM-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  691 nM (pChEMBL 6.160999774932861)
Descriptors: MW 432.89, ALogP 2.66, HBA 8, HBD 3, PSA 139.96, QED 0.52
Compound (SMILES): CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2c1[nH]c1ccc(O)cc21
InChIKey: JRVWIILYWSBUMC-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  70190 nM (pChEMBL 4.1539998054504395)
Descriptors: MW 475.63, ALogP 5.11, HBA 5, HBD 3, PSA 69.75, QED 0.48
Compound (SMILES): Nc1ncc(-c2cn[nH]c2)cc1-c1nc2ccc(Cl)cc2[nH]1
InChIKey: VPODDMMPCWYQBT-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  834 nM (pChEMBL 6.078999996185303)
Descriptors: MW 310.75, ALogP 3.25, HBA 4, HBD 3, PSA 96.27, QED 0.53
Compound (SMILES): NCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]c(-c4ccncc4)cc23)cc1.O=C(O)C(F)(F)F
InChIKey: VQMRLQKYMGGQNL-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  422 nM (pChEMBL 6.375)
Descriptors: MW 393.47, ALogP 2.53, HBA 5, HBD 3, PSA 113.76, QED 0.47
Compound (SMILES): CCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(c1)c(CC)cn3CCS(=O)(=O)N2C
InChIKey: MBEIKKKHBAEUDD-LADGPHEKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SHSY5Y cells expressing wild type APP assessed as inhibition of intracellular amyloid beta-40 secretion
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 498.65, ALogP 2.29, HBA 6, HBD 3, PSA 103.67, QED 0.42
Compound (SMILES): CC(C)(CNCc1ccc(OC(F)(F)F)cc1)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccncc2)[nH]1.Cl
InChIKey: MCLFKIFCFQROBH-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  438 nM (pChEMBL 6.359000205993652)
Descriptors: MW 516.95, ALogP 6.46, HBA 5, HBD 3, PSA 83.06, QED 0.25
Compound (SMILES): COCCNCc1cccc(-c2ccc3c(Nc4ccc(Oc5cccnc5)cc4)ccnc3c2)c1
InChIKey: RDJGBZXPGUCPFB-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  913 nM (pChEMBL 6.039999961853027)
Descriptors: MW 476.58, ALogP 6.57, HBA 6, HBD 2, PSA 68.3, QED 0.22
Compound (SMILES): CCCCCC(NCCCC)c1ccc(OCCOc2ccc(C(CCCCC)NCCCC)cc2)cc1.Cl
InChIKey: VKWPZRDGBVOCKV-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 = 4448 nM (pChEMBL 5.349999904632568)
Descriptors: MW 524.83, ALogP 9.17, HBA 4, HBD 2, PSA 42.52, QED 0.14
Compound (SMILES): COc1cc(F)c2ncc(Cl)c(CCN3CCC(NCc4ccc5c(c4)OCCO5)CC3)c2c1.Cl
InChIKey: MMCLWABKTOJBTO-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 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 485.99, ALogP 4.6, HBA 6, HBD 1, PSA 55.85, QED 0.53
Compound (SMILES): CN(c1ccc2c(c1)nc(NCc1ccccc1)n2C)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1.Cl
InChIKey: RMMGTAKHEIWIGF-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  464 nM (pChEMBL 6.333000183105469)
Descriptors: MW 527.65, ALogP 5.03, HBA 9, HBD 2, PSA 105.04, QED 0.27
Compound (SMILES): O=C(O)C(F)(F)F.O=S(=O)(Nc1ccc(-c2ccc(CN3CCCC3)cc2)cc1)c1cccc2cccnc12
InChIKey: HAMQXKBJRDLTTN-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 = 3583 nM (pChEMBL 5.449999809265137)
Descriptors: MW 443.57, ALogP 5.3, HBA 4, HBD 1, PSA 62.3, QED 0.44
Compound (SMILES): Cc1ccc(C2CC(c3cccs3)=NN2C(=O)c2ccc(Br)o2)cc1
InChIKey: ABOGBSWBGACBGA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 415.31, ALogP 5.4, HBA 4, HBD 0, PSA 45.81, QED 0.57
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCCCC4)cc13)N(C)S(=O)(=O)C2
InChIKey: JFEIECKPYMIBAC-AHKZPQOWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 538.71, ALogP 3.57, HBA 6, HBD 3, PSA 103.67, QED 0.39
Compound (SMILES): N=C(N)Nc1ccc(NC(=O)c2ccccc2)cc1
InChIKey: QLHGTZOURUGKTG-UHFFFAOYSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant N-terminal His-tagged HGFA (unknown origin) expressed in baculovirus-infected Sf9 cells incubated for 30 mins prior to cromogenic substrate addition by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 254.29, ALogP 2.24, HBA 2, HBD 4, PSA 91, QED 0.5
Compound (SMILES): Cn1cccc1C(=O)Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)c1
InChIKey: DZMMNXZDADUVRQ-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  191 nM (pChEMBL 6.718999862670898)
Descriptors: MW 543.59, ALogP 5.56, HBA 9, HBD 2, PSA 107.6, QED 0.28
Compound (SMILES): Cl.NCCCOc1cnc(-c2ccccc2)c2nc(-c3nonc3N)n(CCc3ccccc3)c12
InChIKey: DWCDBYLSLMOGGH-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK1.   (Class of assay: confirmatory) 
Measurement: IC50  47 nM (pChEMBL 7.328000068664551)
Descriptors: MW 455.52, ALogP 3.7, HBA 9, HBD 2, PSA 130.9, QED 0.32
Compound (SMILES): Br.C[C@@H](COc1ccc(-c2ccccc2)cc1)CON1C(N)=NC(N)=NC1(C)C
InChIKey: KSFDKPLCJQXFTC-RSAXXLAASA-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 = 3246 nM (pChEMBL 5.489999771118164)
Descriptors: MW 381.48, ALogP 2.98, HBA 7, HBD 2, PSA 98.46, QED 0.77
Compound (SMILES): CCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(O)cc12
InChIKey: FXHQPYDEYABRMX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 295.34, ALogP 3.82, HBA 4, HBD 1, PSA 51.46, QED 0.75
Compound (SMILES): CC(=O)N(Cc1ccc(CC(C)NCCc2cccc(Cl)c2)cc1)Cc1ccc(CC(C)NCCc2cccc(Cl)c2)cc1
InChIKey: FXIRTKNQSRVXHH-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 = 4579 nM (pChEMBL 5.340000152587891)
Descriptors: MW 630.7, ALogP 8.07, HBA 3, HBD 2, PSA 44.37, QED 0.13
Compound (SMILES): Cc1ccc(O)c(C(=O)c2cnc3c(c2)c(-c2ccc(F)cc2)c(C#N)c(=O)n3C)c1
InChIKey: JJYBHBGFJJKWKO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 413.41, ALogP 3.86, HBA 6, HBD 1, PSA 95.98, QED 0.51
Compound (SMILES): CC(=NNC(S)=Nc1ccccc1Cl)c1ccccn1
InChIKey: DIAIPLSVPPGTLG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  21749 nM (pChEMBL 4.663000106811523)
Descriptors: MW 304.81, ALogP 3.67, HBA 3, HBD 2, PSA 49.64, QED 0.39
Compound (SMILES): CCC(C)Oc1ccc2nc(N)nc(N)c2c1Cl
InChIKey: IAQKYTVDDSJROV-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 = 4715 nM (pChEMBL 5.329999923706055)
Descriptors: MW 266.73, ALogP 2.62, HBA 5, HBD 2, PSA 87.05, QED 0.89
Compound (SMILES): N=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1C1CCCCC1
InChIKey: LEKJIUIIENTICB-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Enzyme Inhibition Assay : Plasmepsin-2 (PM-2; Plm II) and Plasmepsin (PM-4; Plm IV) expression and purification was performed following the published protocols (Istvan E S and Goldberg D E, 2005). The final purified protein was activated by diluting the protein to 0.3 mg/mL in activating buffer (0.1 M citrate pH 4.5, 0.1% Tween-20, 50 mM dithiothreitol) and incubated at room temperature for 40 min, then the activated enzyme was diluted in assay buffer (50 mM sodium acetate pH 4.7, 0.01% Tween-20). The enzymatic inhibition reaction was performed in 384 well plates with a total volume of 20 μl. 10 μl of diluted PM-2 or PM-4 enzyme was added to the 384-well plate except blank wells (blank wells add 10 μL of assay buffer) and 20 nL of serials of diluted 1000× compounds were added to the wells with 520 Echo® Liquid Handling System (Labcyte Inc.). 10 μL PM-2 peptide substrate (AnaSpec, Cat#, 62050) with assay buffer was then added to final concentration of 20 μM to start the reaction.
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 333.44, ALogP 3.63, HBA 2, HBD 2, PSA 56.19, QED 0.9
Compound (SMILES): CCN(CC)CCCC(C)Nc1c(-c2ccc(Br)cc2)cnc2ccccc12
InChIKey: UJFNYFYGEZKWLN-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 = 5889 nM (pChEMBL 5.230000019073486)
Descriptors: MW 440.43, ALogP 6.59, HBA 3, HBD 1, PSA 28.16, QED 0.41
Compound (SMILES): CCCn1cnc2cc(C(=O)Nc3ccc(-c4cccc(CN(C)C)c4)cc3)ccc2c1=O
InChIKey: JKNIVXLBFRYSKJ-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 = 11950 nM (pChEMBL 4.920000076293945)
Descriptors: MW 440.55, ALogP 4.79, HBA 5, HBD 1, PSA 67.23, QED 0.45