lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2nc(-c3ccc(SCC(=O)Nc4ccc5c(c4)OCCO5)nc3)[nH]c2cc1C
InChIKey: YCJOZXHSSJNPJH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 446.53, ALogP 4.74, HBA 6, HBD 2, PSA 89.13, QED 0.43
Compound (SMILES): CCn1c(CN2CCN(Cc3ccccc3)CC2)nc2cc(NC(=O)c3cccs3)ccc21
InChIKey: YWTIYHOQOGEVON-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
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): CCCC(=O)NC(c1ccc(C)cc1)c1ccc2cccnc2c1O
InChIKey: YLHAGZFGLRYNET-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 715 nM (pChEMBL 6.150000095367432)
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: 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 340.79, ALogP 4.72, HBA 2, HBD 0, PSA 33.2, QED 0.69
Compound (SMILES): Cl.N=c1c2c(n(Cc3cccc(Cl)c3)c3c1CCC3)CCCC2
InChIKey: ZLFXTEYDBXQPME-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 = 2234 nM (pChEMBL 5.650000095367432)
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: 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 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: 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 = 89125.1 nM (pChEMBL 4.050000190734863)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 308.34, ALogP 3.05, HBA 4, HBD 3, PSA 90.9, QED 0.69
Compound (SMILES): CCCCOC(=O)c1ccc(Nc2cc(C)nc3ccc(OC)cc23)cc1
InChIKey: YHXCXRGIXGMGEO-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 364.45, ALogP 5.25, HBA 5, HBD 1, PSA 60.45, QED 0.46
Compound (SMILES): Br.N=c1n(CCN2CCCCC2)c2ccccc2n1CC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: YIHQJEHHUYYBOY-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 407.47, ALogP 3.2, HBA 7, HBD 1, PSA 97.16, QED 0.37
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(Br)s1
InChIKey: ZJNFOQABHVJICF-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 = 1778.3 nM (pChEMBL 5.75)
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: 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 403.36, ALogP 4.64, HBA 3, HBD 1, PSA 26.71, QED 0.76
Compound (SMILES): O=C(O)C(=O)O.Oc1ccccc1CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: ZSNKLBYLHAIGRU-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 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: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 458.5, ALogP 2.18, HBA 8, HBD 2, PSA 128.4, QED 0.61
Compound (SMILES): COc1cc(Nc2ccnc3ccc(C(F)(F)F)cc23)cc(OC)c1OC
InChIKey: ZUNCPEIOPMEIGV-UHFFFAOYSA-N
Target: Ephrin type-A receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P29322
Assay: Binding affinity to human wild type partial length EphA8 (Q608 to C920 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 378.35, ALogP 5.02, HBA 5, HBD 1, PSA 52.61, QED 0.68
Compound (SMILES): Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1-c1ccc(Cl)cc1
InChIKey: ZUYRUNKZVZVHHE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.19, ALogP 4.45, HBA 2, HBD 1, PSA 37.79, QED 0.74
Compound (SMILES): Cl.N=c1n(CCN2CCCCC2)c2ccccc2n1CC(O)c1ccc(Cl)c(Cl)c1
InChIKey: ZVWYHVSZQIOUIZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
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: 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 377.87, ALogP 4.64, HBA 4, HBD 1, PSA 56.79, QED 0.73
Compound (SMILES): Cl.N=c1n(CCN2CCCC2)c2ccccc2n1CC(O)c1ccc(Cl)c(Cl)c1
InChIKey: IGOWUQXDPVTDKM-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 11761 nM (pChEMBL 4.929999828338623)
Descriptors: MW 419.36, ALogP 4.06, HBA 5, HBD 2, PSA 57.18, QED 0.63
Compound (SMILES): Cl.c1ccc2c(NCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: JJBPQPJPUDMPQL-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 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: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: 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 458.63, ALogP 5.3, HBA 5, HBD 1, PSA 50.16, QED 0.43
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1
InChIKey: CLEJNLVRUMTEIS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
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: Acyl-CoA dehydrogenase family member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q709F0
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): CCN1CCN(c2cc(C)c3cc(NC(=O)c4cncc(Br)c4)ccc3n2)CC1
InChIKey: WTZHEJCPHJNXFL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
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 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 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: 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 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: 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 496.01, ALogP 7.33, HBA 4, HBD 1, PSA 47.67, QED 0.28
Compound (SMILES): Cc1ccnc(NC(c2cccc(OCc3ccccc3)c2)c2ccc3cccnc3c2O)c1
InChIKey: YGDWDKVACVMXAO-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 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: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
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: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 395.31, ALogP 5.63, HBA 3, HBD 0, PSA 49.57, QED 0.53
Compound (SMILES): COCCN(C(=O)Cc1cccs1)C(C(=O)NCc1ccc(OC)cc1)c1ccc(C(C)C)cc1
InChIKey: YGUJXWRSBKIISC-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 494.66, ALogP 4.96, HBA 5, HBD 1, PSA 67.87, QED 0.39
Compound (SMILES): Fc1ccc2[nH]c3c(NCCCN4CCOCC4)ncnc3c2c1
InChIKey: YUNBRHOGRKHXNG-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 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: 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 340.4, ALogP 3.76, HBA 5, HBD 1, PSA 62.62, QED 0.86
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: XWBCKKPYRUUVQU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
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: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.53, ALogP 4.74, HBA 6, HBD 2, PSA 89.13, QED 0.43
Compound (SMILES): CCn1c(CN2CCN(Cc3ccccc3)CC2)nc2cc(NC(=O)c3cccs3)ccc21
InChIKey: YWTIYHOQOGEVON-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 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): CCCC(=O)NC(c1ccc(C)cc1)c1ccc2cccnc2c1O
InChIKey: YLHAGZFGLRYNET-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3398 nM (pChEMBL 5.46999979019165)
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: 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 340.79, ALogP 4.72, HBA 2, HBD 0, PSA 33.2, QED 0.69
Compound (SMILES): Cl.N=c1c2c(n(Cc3cccc(Cl)c3)c3c1CCC3)CCCC2
InChIKey: ZLFXTEYDBXQPME-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 = 2137 nM (pChEMBL 5.670000076293945)
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: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 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: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 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: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 308.34, ALogP 3.05, HBA 4, HBD 3, PSA 90.9, QED 0.69
Compound (SMILES): CCCCOC(=O)c1ccc(Nc2cc(C)nc3ccc(OC)cc23)cc1
InChIKey: YHXCXRGIXGMGEO-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 364.45, ALogP 5.25, HBA 5, HBD 1, PSA 60.45, QED 0.46
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(Br)s1
InChIKey: ZJNFOQABHVJICF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
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: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 403.36, ALogP 4.64, HBA 3, HBD 1, PSA 26.71, QED 0.76
Compound (SMILES): O=C(O)C(=O)O.Oc1ccccc1CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: ZSNKLBYLHAIGRU-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 458.5, ALogP 2.18, HBA 8, HBD 2, PSA 128.4, QED 0.61
Compound (SMILES): COc1cc(Nc2ccnc3ccc(C(F)(F)F)cc23)cc(OC)c1OC
InChIKey: ZUNCPEIOPMEIGV-UHFFFAOYSA-N
Target: Ephrin type-B receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15197
Assay: Binding affinity to human wild type partial length EphB6 (Q634 to P948 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 378.35, ALogP 5.02, HBA 5, HBD 1, PSA 52.61, QED 0.68
Compound (SMILES): Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1-c1ccc(Cl)cc1
InChIKey: ZUYRUNKZVZVHHE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.19, ALogP 4.45, HBA 2, HBD 1, PSA 37.79, QED 0.74
Compound (SMILES): Cl.N=c1n(CCN2CCCCC2)c2ccccc2n1CC(O)c1ccc(Cl)c(Cl)c1
InChIKey: ZVWYHVSZQIOUIZ-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 = 3162.3 nM (pChEMBL 5.5)
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: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 377.87, ALogP 4.64, HBA 4, HBD 1, PSA 56.79, QED 0.73
Compound (SMILES): Cl.N=c1n(CCN2CCCC2)c2ccccc2n1CC(O)c1ccc(Cl)c(Cl)c1
InChIKey: IGOWUQXDPVTDKM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.36, ALogP 4.06, HBA 5, HBD 2, PSA 57.18, QED 0.63
Compound (SMILES): Cl.c1ccc2c(NCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: JJBPQPJPUDMPQL-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 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: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 458.63, ALogP 5.3, HBA 5, HBD 1, PSA 50.16, QED 0.43
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1
InChIKey: CLEJNLVRUMTEIS-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 19910 nM (pChEMBL 4.699999809265137)
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: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
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): CCN1CCN(c2cc(C)c3cc(NC(=O)c4cncc(Br)c4)ccc3n2)CC1
InChIKey: WTZHEJCPHJNXFL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
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: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
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: 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 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: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 496.01, ALogP 7.33, HBA 4, HBD 1, PSA 47.67, QED 0.28
Compound (SMILES): Cc1ccnc(NC(c2cccc(OCc3ccccc3)c2)c2ccc3cccnc3c2O)c1
InChIKey: YGDWDKVACVMXAO-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 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: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: PUBCHEM_BIOASSAY: Confirmation Dose Response screen for compounds that protect hERG from block by proarrhythmic agents. (Class of assay: confirmatory) [Related pubchem assays: 1511 (Primary HTS assay for 305616 compounds.)]
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 395.31, ALogP 5.63, HBA 3, HBD 0, PSA 49.57, QED 0.53
Compound (SMILES): COCCN(C(=O)Cc1cccs1)C(C(=O)NCc1ccc(OC)cc1)c1ccc(C(C)C)cc1
InChIKey: YGUJXWRSBKIISC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 494.66, ALogP 4.96, HBA 5, HBD 1, PSA 67.87, QED 0.39
Compound (SMILES): Fc1ccc2[nH]c3c(NCCCN4CCOCC4)ncnc3c2c1
InChIKey: YUNBRHOGRKHXNG-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
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: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 340.4, ALogP 3.76, HBA 5, HBD 1, PSA 62.62, QED 0.86
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: XWBCKKPYRUUVQU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.53, ALogP 4.74, HBA 6, HBD 2, PSA 89.13, QED 0.43
Compound (SMILES): CCn1c(CN2CCN(Cc3ccccc3)CC2)nc2cc(NC(=O)c3cccs3)ccc21
InChIKey: YWTIYHOQOGEVON-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
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): CCCC(=O)NC(c1ccc(C)cc1)c1ccc2cccnc2c1O
InChIKey: YLHAGZFGLRYNET-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 = 22387.2 nM (pChEMBL 4.650000095367432)
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: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 340.79, ALogP 4.72, HBA 2, HBD 0, PSA 33.2, QED 0.69
Compound (SMILES): Cl.N=c1c2c(n(Cc3cccc(Cl)c3)c3c1CCC3)CCCC2
InChIKey: ZLFXTEYDBXQPME-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 = 2203 nM (pChEMBL 5.659999847412109)
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: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 308.34, ALogP 3.05, HBA 4, HBD 3, PSA 90.9, QED 0.69
Compound (SMILES): CCCCOC(=O)c1ccc(Nc2cc(C)nc3ccc(OC)cc23)cc1
InChIKey: YHXCXRGIXGMGEO-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 364.45, ALogP 5.25, HBA 5, HBD 1, PSA 60.45, QED 0.46
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(Br)s1
InChIKey: ZJNFOQABHVJICF-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 = 44562.5 nM (pChEMBL 4.349999904632568)
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: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.36, ALogP 4.64, HBA 3, HBD 1, PSA 26.71, QED 0.76