lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1cccc(NC(=O)c2ccco2)c1
InChIKey: WFJMXMMPYVXLFE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 422.44, ALogP 5.33, HBA 4, HBD 3, PSA 100.02, QED 0.36
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(-c3cc4ccccc4s3)ncc(C(=O)N3CCC(N)C3)c21.O=C(O)C(F)(F)F
InChIKey: VIROWQRBPUXUIF-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  89 nM (pChEMBL 7.051000118255615)
Descriptors: MW 474.55, ALogP 3.14, HBA 10, HBD 2, PSA 141.98, QED 0.4
Compound (SMILES): CCOCc1cnc(C)nc1NCC(=O)c1c(C)[nH]c2cc(C)ccc12
InChIKey: VIWDERCUQLWNDC-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 352.44, ALogP 3.71, HBA 5, HBD 2, PSA 79.9, QED 0.63
Compound (SMILES): Cc1ccc2nc(Cl)c3cc(C(=O)NCCCN4CCCC4)sc3c2c1
InChIKey: VDWJHBPXIGUEIN-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: PubChem BioAssay. Counterscreen for inhibitors of 5-meCpG-binding domain protein 2 (MBD2): TRFRET-based biochemical high throughput dose response assay to identify inhibitors of binding of ubiquitin-like with PHD and ring finger domains 1 (UHRF1) to methylated oligonucleotide.   (Class of assay: confirmatory) 
Measurement: IC50 > 43807 nM (pChEMBL 4.357999801635742)
Descriptors: MW 387.94, ALogP 4.63, HBA 4, HBD 1, PSA 45.23, QED 0.51
Compound (SMILES): O=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)c1)c1c(F)cccc1F
InChIKey: WHTBHYCUHRUUHZ-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  92 nM (pChEMBL 7.035999774932861)
Descriptors: MW 631.64, ALogP 6.2, HBA 8, HBD 2, PSA 113.75, QED 0.22
Compound (SMILES): OC(CNC1CCCCC1)Cn1c2ccccc2c2ccccc21
InChIKey: VKKYZYNAWYQWQN-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 322.45, ALogP 4.08, HBA 3, HBD 2, PSA 37.19, QED 0.74
Compound (SMILES): O=C(Nc1cccnc1)c1cn(-c2ccccc2)nc1-c1cccs1
InChIKey: XBEBONAQLXUAGH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 346.42, ALogP 4.25, HBA 5, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): ON=C(c1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1
InChIKey: WIZFHSAFKKUPRU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR1
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 277.29, ALogP 2.67, HBA 4, HBD 3, PSA 89.95, QED 0.3
Compound (SMILES): Cc1cc(Nc2ccc(C)c(Cl)c2)n2nc(C(F)(F)F)nc2n1
InChIKey: VLUCXPDTWDLJRX-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 341.72, ALogP 4.16, HBA 5, HBD 1, PSA 55.11, QED 0.76
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1
InChIKey: WJUOPSPFQSXVSK-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 726.97, ALogP 5.87, HBA 6, HBD 3, PSA 97.02, QED 0.17
Compound (SMILES): COc1cccc2sc(Nc3nc(-c4ccccn4)cs3)nc12
InChIKey: WSJSWLQVPVZOKR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.43, ALogP 4.57, HBA 7, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): COc1cc2nc(N3CCN(c4cc(C)ccc4C)CC3)nc(N)c2cc1OC.Cl
InChIKey: XJHYWBSNGQZFPJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.49, ALogP 3.17, HBA 7, HBD 1, PSA 76.74, QED 0.73
Compound (SMILES): COc1ccc(CCn2c(=N)c(C(=O)NCc3cccnc3)cc3c(=O)n4cccc(C)c4nc32)cc1
InChIKey: WMKBBWXQNFSSNO-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 494.56, ALogP 3.01, HBA 8, HBD 2, PSA 114.37, QED 0.34
Compound (SMILES): Cc1cc(Nc2ccc(C)c(C)c2)n2nc(C)nc2n1
InChIKey: XRJCWTJMHMNQSW-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 267.34, ALogP 3.1, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2cc(OC)ccc2O)cc1
InChIKey: XRYPNEYSRQPUQL-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 435.52, ALogP 4.77, HBA 6, HBD 1, PSA 60.39, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc(NC4CCCC4)c4ccccc4n3)CC2)cc1
InChIKey: XFQBUESMWRQAJG-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 494.62, ALogP 3.45, HBA 7, HBD 2, PSA 107.53, QED 0.54
Compound (SMILES): O=C(Nc1ccncc1)c1cn(-c2ccccc2)nc1-c1cccs1
InChIKey: XGALBLKRCKFSPZ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.42, ALogP 4.25, HBA 5, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): O=C(Nc1ccc(N2CCN(c3ncccc3C(F)(F)F)CC2)nc1)c1cccs1
InChIKey: XPOPNPKBWKKOTM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.46, ALogP 4.14, HBA 6, HBD 1, PSA 61.36, QED 0.67
Compound (SMILES): CCCCC(=O)NC(c1cccs1)c1cc(Cl)c2cccnc2c1O
InChIKey: YXHNNUCABLCYSD-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 374.89, ALogP 5.05, HBA 4, HBD 2, PSA 62.22, QED 0.63
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1Cl.Cl
InChIKey: UMCVCEAQKHLLKH-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  144 nM (pChEMBL 6.8420000076293945)
Descriptors: MW 438.92, ALogP 3.81, HBA 7, HBD 3, PSA 91.41, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)N1CCN=C1S2
InChIKey: STTWKFOLQDODCV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 344.83, ALogP 4.27, HBA 4, HBD 2, PSA 56.73, QED 0.86
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(OCC(N)=O)cc3)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1
InChIKey: USPCJOUIOCBQEX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 547.64, ALogP 3.67, HBA 8, HBD 3, PSA 145.53, QED 0.27
Compound (SMILES): O=C(NCCCN1CCC(N2CCCCC2)CC1)C1=Cc2cc(Br)ccc2OC1
InChIKey: SNLLGJBMDQWSKR-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 462.43, ALogP 3.68, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)C2CCN(c3nc4ccccc4[nH]3)CC2)CC1
InChIKey: VMUGXQGHCWYMHK-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 495.07, ALogP 4.07, HBA 5, HBD 2, PSA 67.5, QED 0.48
Compound (SMILES): Cl.Cn1c(=O)n(C)c2cc(CNCCNc3ccnc4cc(Cl)ccc34)ccc21
InChIKey: VZVZSYKIWZHYQN-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 395.89, ALogP 3.28, HBA 6, HBD 2, PSA 63.88, QED 0.49
Compound (SMILES): COc1ccc(OCCn2cc(C(=O)c3ccco3)c3ccccc32)cc1
InChIKey: VZZHRNXKXBUANI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 361.4, ALogP 4.55, HBA 5, HBD 0, PSA 53.6, QED 0.45
Compound (SMILES): CCOC(=O)c1c(C)n(-c2ccc(Cl)cc2)c2ccc(OC(=O)C=Cc3ccccc3)cc12
InChIKey: VNJSYWPAPLJIMK-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 459.93, ALogP 6.39, HBA 5, HBD 0, PSA 57.53, QED 0.19
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(-c2cccnc2)nc2ccc(Cl)cc12
InChIKey: UVUCEFFMTRFLDP-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 456.98, ALogP 5.34, HBA 4, HBD 1, PSA 58.12, QED 0.44
Compound (SMILES): COc1ccc(CNC2CCN(c3ccc(NC(=O)c4cccc(Cl)c4)cc3)CC2)cc1OC
InChIKey: UVXZEDMTBRPOPY-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 480.01, ALogP 5.37, HBA 5, HBD 2, PSA 62.83, QED 0.45
Compound (SMILES): CCCC(=O)NC(c1ccc(C(C)C)cc1)c1ccc2cccnc2c1O
InChIKey: UWDWJZPBQFCTAQ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 362.47, ALogP 5.07, HBA 3, HBD 2, PSA 62.22, QED 0.64
Compound (SMILES): CC(=O)Nc1nnc(SCc2c(C)cc(C(C)(C)C)cc2C)s1
InChIKey: VOKMGBFTXWFEQZ-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 349.53, ALogP 4.7, HBA 5, HBD 1, PSA 54.88, QED 0.64
Compound (SMILES): Cl.Oc1ccc(Nc2nc(N3CCCC3)c3ccccc3n2)cc1
InChIKey: VUXVPOKZPFOKOI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.37, ALogP 3.68, HBA 5, HBD 2, PSA 61.28, QED 0.72
Compound (SMILES): Cl.Nc1nc(Nc2ccc(Cl)cc2)nc2ccccc12
InChIKey: VVGZIBUAVHMPBR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.72, ALogP 3.61, HBA 4, HBD 2, PSA 63.83, QED 0.75
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(-c3ccccc3)nc3ncccc23)c1
InChIKey: UYDBKTHSWIROFS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of recombinant human ABCG2 ATPase activity expressed in baculovirus infected High five insect cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction-based colorimetric method
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 366.35, ALogP 5.45, HBA 4, HBD 1, PSA 50.7, QED 0.52
Compound (SMILES): CCNC(=O)c1ccc(-n2nc(C)cc2-c2ccccc2)cc1
InChIKey: UYHSAGGOBAGMEV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 305.38, ALogP 3.6, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CC(C)c1ccc(-c2noc(SCC(=O)N3CCCCC3C)n2)cc1
InChIKey: VPYWKIQMOTVYLV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.5, ALogP 4.35, HBA 5, HBD 0, PSA 59.23, QED 0.74
Compound (SMILES): COc1cccc(C=Cc2nc(=O)c3ccccc3o2)c1OC
InChIKey: WFECTHLZLLOZSO-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 309.32, ALogP 3.38, HBA 5, HBD 0, PSA 61.56, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)n2nccc2-c2c(-c3ccc(Cl)cc3)noc2C)cc1
InChIKey: WFFKVDICECGSHN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.89, ALogP 4.71, HBA 6, HBD 0, PSA 77.99, QED 0.48
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1cccc(NC(=O)c2ccco2)c1
InChIKey: WFJMXMMPYVXLFE-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 422.44, ALogP 5.33, HBA 4, HBD 3, PSA 100.02, QED 0.36
Compound (SMILES): CCOCc1cnc(C)nc1NCC(=O)c1c(C)[nH]c2cc(C)ccc12
InChIKey: VIWDERCUQLWNDC-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 352.44, ALogP 3.71, HBA 5, HBD 2, PSA 79.9, QED 0.63
Compound (SMILES): O=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)c1)c1c(F)cccc1F
InChIKey: WHTBHYCUHRUUHZ-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  311 nM (pChEMBL 6.506999969482422)
Descriptors: MW 631.64, ALogP 6.2, HBA 8, HBD 2, PSA 113.75, QED 0.22
Compound (SMILES): OC(CNC1CCCCC1)Cn1c2ccccc2c2ccccc21
InChIKey: VKKYZYNAWYQWQN-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 322.45, ALogP 4.08, HBA 3, HBD 2, PSA 37.19, QED 0.74
Compound (SMILES): O=C(Nc1cccnc1)c1cn(-c2ccccc2)nc1-c1cccs1
InChIKey: XBEBONAQLXUAGH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.42, ALogP 4.25, HBA 5, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): ON=C(c1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1
InChIKey: WIZFHSAFKKUPRU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK5
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 277.29, ALogP 2.67, HBA 4, HBD 3, PSA 89.95, QED 0.3
Compound (SMILES): Cc1cc(Nc2ccc(C)c(Cl)c2)n2nc(C(F)(F)F)nc2n1
InChIKey: VLUCXPDTWDLJRX-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 341.72, ALogP 4.16, HBA 5, HBD 1, PSA 55.11, QED 0.76
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1
InChIKey: WJUOPSPFQSXVSK-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 726.97, ALogP 5.87, HBA 6, HBD 3, PSA 97.02, QED 0.17
Compound (SMILES): COc1cccc2sc(Nc3nc(-c4ccccn4)cs3)nc12
InChIKey: WSJSWLQVPVZOKR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 340.43, ALogP 4.57, HBA 7, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): COc1cc2nc(N3CCN(c4cc(C)ccc4C)CC3)nc(N)c2cc1OC.Cl
InChIKey: XJHYWBSNGQZFPJ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 393.49, ALogP 3.17, HBA 7, HBD 1, PSA 76.74, QED 0.73
Compound (SMILES): COc1ccc(CCn2c(=N)c(C(=O)NCc3cccnc3)cc3c(=O)n4cccc(C)c4nc32)cc1
InChIKey: WMKBBWXQNFSSNO-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 494.56, ALogP 3.01, HBA 8, HBD 2, PSA 114.37, QED 0.34
Compound (SMILES): Cc1cc(Nc2ccc(C)c(C)c2)n2nc(C)nc2n1
InChIKey: XRJCWTJMHMNQSW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 267.34, ALogP 3.1, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc(NC4CCCC4)c4ccccc4n3)CC2)cc1
InChIKey: XFQBUESMWRQAJG-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 494.62, ALogP 3.45, HBA 7, HBD 2, PSA 107.53, QED 0.54
Compound (SMILES): O=C(Nc1ccc(N2CCN(c3ncccc3C(F)(F)F)CC2)nc1)c1cccs1
InChIKey: XPOPNPKBWKKOTM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 433.46, ALogP 4.14, HBA 6, HBD 1, PSA 61.36, QED 0.67
Compound (SMILES): CCCCC(=O)NC(c1cccs1)c1cc(Cl)c2cccnc2c1O
InChIKey: YXHNNUCABLCYSD-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 = 4177 nM (pChEMBL 5.380000114440918)
Descriptors: MW 374.89, ALogP 5.05, HBA 4, HBD 2, PSA 62.22, QED 0.63
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)N1CCN=C1S2
InChIKey: STTWKFOLQDODCV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.83, ALogP 4.27, HBA 4, HBD 2, PSA 56.73, QED 0.86
Compound (SMILES): O=C(NCCCN1CCC(N2CCCCC2)CC1)C1=Cc2cc(Br)ccc2OC1
InChIKey: SNLLGJBMDQWSKR-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 462.43, ALogP 3.68, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)C2CCN(c3nc4ccccc4[nH]3)CC2)CC1
InChIKey: VMUGXQGHCWYMHK-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 495.07, ALogP 4.07, HBA 5, HBD 2, PSA 67.5, QED 0.48
Compound (SMILES): Cl.Cn1c(=O)n(C)c2cc(CNCCNc3ccnc4cc(Cl)ccc34)ccc21
InChIKey: VZVZSYKIWZHYQN-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 395.89, ALogP 3.28, HBA 6, HBD 2, PSA 63.88, QED 0.49
Compound (SMILES): CCOC(=O)c1c(C)n(-c2ccc(Cl)cc2)c2ccc(OC(=O)C=Cc3ccccc3)cc12
InChIKey: VNJSYWPAPLJIMK-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.93, ALogP 6.39, HBA 5, HBD 0, PSA 57.53, QED 0.19
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(-c2cccnc2)nc2ccc(Cl)cc12
InChIKey: UVUCEFFMTRFLDP-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 456.98, ALogP 5.34, HBA 4, HBD 1, PSA 58.12, QED 0.44
Compound (SMILES): COc1ccc(CNC2CCN(c3ccc(NC(=O)c4cccc(Cl)c4)cc3)CC2)cc1OC
InChIKey: UVXZEDMTBRPOPY-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 480.01, ALogP 5.37, HBA 5, HBD 2, PSA 62.83, QED 0.45
Compound (SMILES): CCCC(=O)NC(c1ccc(C(C)C)cc1)c1ccc2cccnc2c1O
InChIKey: UWDWJZPBQFCTAQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 362.47, ALogP 5.07, HBA 3, HBD 2, PSA 62.22, QED 0.64
Compound (SMILES): CC(=O)Nc1nnc(SCc2c(C)cc(C(C)(C)C)cc2C)s1
InChIKey: VOKMGBFTXWFEQZ-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 349.53, ALogP 4.7, HBA 5, HBD 1, PSA 54.88, QED 0.64
Compound (SMILES): Cl.Oc1ccc(Nc2nc(N3CCCC3)c3ccccc3n2)cc1
InChIKey: VUXVPOKZPFOKOI-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.37, ALogP 3.68, HBA 5, HBD 2, PSA 61.28, QED 0.72
Compound (SMILES): Cl.Nc1nc(Nc2ccc(Cl)cc2)nc2ccccc12
InChIKey: VVGZIBUAVHMPBR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 270.72, ALogP 3.61, HBA 4, HBD 2, PSA 63.83, QED 0.75
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(-c3ccccc3)nc3ncccc23)c1
InChIKey: UYDBKTHSWIROFS-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 366.35, ALogP 5.45, HBA 4, HBD 1, PSA 50.7, QED 0.52
Compound (SMILES): CCNC(=O)c1ccc(-n2nc(C)cc2-c2ccccc2)cc1
InChIKey: UYHSAGGOBAGMEV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 305.38, ALogP 3.6, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CC(C)c1ccc(-c2noc(SCC(=O)N3CCCCC3C)n2)cc1
InChIKey: VPYWKIQMOTVYLV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.5, ALogP 4.35, HBA 5, HBD 0, PSA 59.23, QED 0.74
Compound (SMILES): COc1cccc(C=Cc2nc(=O)c3ccccc3o2)c1OC
InChIKey: WFECTHLZLLOZSO-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 309.32, ALogP 3.38, HBA 5, HBD 0, PSA 61.56, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)n2nccc2-c2c(-c3ccc(Cl)cc3)noc2C)cc1
InChIKey: WFFKVDICECGSHN-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify selective agonists of the Transient Receptor Potential Channels 3 (TRPML3): fluorescence-based cell-based dose response assay for TRPML3 agonists. (Class of assay: confirmatory) [Related pubchem assays: 1562 (Dose Response (TRPML3 3X EC50)), 1809 (Summary (TRPML3 Agonists)), 1525 (Counterscreen Assay (TRPML3 3X %ACT)), 1682 (Dose Response Counterscreen (TRPML3 3X EC50)), 1424 (Counterscreen Assay (TRPML3 1X %ACT)), 1448 (Primary Assay (TRPML3 1X %ACT)), 1526 (Confirmation Assay (TRPML3 3X %ACT))]
Measurement: EC50 = 252.6 nM (pChEMBL 6.599999904632568)
Descriptors: MW 413.89, ALogP 4.71, HBA 6, HBD 0, PSA 77.99, QED 0.48
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1cccc(NC(=O)c2ccco2)c1
InChIKey: WFJMXMMPYVXLFE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 68460 nM (pChEMBL 4.170000076293945)
Descriptors: MW 422.44, ALogP 5.33, HBA 4, HBD 3, PSA 100.02, QED 0.36
Compound (SMILES): OC(CNC1CCCCC1)Cn1c2ccccc2c2ccccc21
InChIKey: VKKYZYNAWYQWQN-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 322.45, ALogP 4.08, HBA 3, HBD 2, PSA 37.19, QED 0.74
Compound (SMILES): O=C(Nc1cccnc1)c1cn(-c2ccccc2)nc1-c1cccs1
InChIKey: XBEBONAQLXUAGH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 346.42, ALogP 4.25, HBA 5, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): ON=C(c1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1
InChIKey: WIZFHSAFKKUPRU-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PTK2
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 277.29, ALogP 2.67, HBA 4, HBD 3, PSA 89.95, QED 0.3
Compound (SMILES): Cc1cc(Nc2ccc(C)c(Cl)c2)n2nc(C(F)(F)F)nc2n1
InChIKey: VLUCXPDTWDLJRX-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 341.72, ALogP 4.16, HBA 5, HBD 1, PSA 55.11, QED 0.76
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1
InChIKey: WJUOPSPFQSXVSK-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 726.97, ALogP 5.87, HBA 6, HBD 3, PSA 97.02, QED 0.17
Compound (SMILES): COc1cccc2sc(Nc3nc(-c4ccccn4)cs3)nc12
InChIKey: WSJSWLQVPVZOKR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 340.43, ALogP 4.57, HBA 7, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): COc1ccc(CCn2c(=N)c(C(=O)NCc3cccnc3)cc3c(=O)n4cccc(C)c4nc32)cc1
InChIKey: WMKBBWXQNFSSNO-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 494.56, ALogP 3.01, HBA 8, HBD 2, PSA 114.37, QED 0.34
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc(NC4CCCC4)c4ccccc4n3)CC2)cc1
InChIKey: XFQBUESMWRQAJG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 494.62, ALogP 3.45, HBA 7, HBD 2, PSA 107.53, QED 0.54
Compound (SMILES): O=C(Nc1ccc(N2CCN(c3ncccc3C(F)(F)F)CC2)nc1)c1cccs1
InChIKey: XPOPNPKBWKKOTM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 433.46, ALogP 4.14, HBA 6, HBD 1, PSA 61.36, QED 0.67
Compound (SMILES): CCCCC(=O)NC(c1cccs1)c1cc(Cl)c2cccnc2c1O
InChIKey: YXHNNUCABLCYSD-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 374.89, ALogP 5.05, HBA 4, HBD 2, PSA 62.22, QED 0.63
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)N1CCN=C1S2
InChIKey: STTWKFOLQDODCV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 344.83, ALogP 4.27, HBA 4, HBD 2, PSA 56.73, QED 0.86
Compound (SMILES): O=C(NCCCN1CCC(N2CCCCC2)CC1)C1=Cc2cc(Br)ccc2OC1
InChIKey: SNLLGJBMDQWSKR-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 462.43, ALogP 3.68, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)C2CCN(c3nc4ccccc4[nH]3)CC2)CC1
InChIKey: VMUGXQGHCWYMHK-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 495.07, ALogP 4.07, HBA 5, HBD 2, PSA 67.5, QED 0.48
Compound (SMILES): Cl.Cn1c(=O)n(C)c2cc(CNCCNc3ccnc4cc(Cl)ccc34)ccc21
InChIKey: VZVZSYKIWZHYQN-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 395.89, ALogP 3.28, HBA 6, HBD 2, PSA 63.88, QED 0.49