lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCn1/c(=N/C(=O)c2nc3ccccc3s2)sc2cc(S(C)(=O)=O)ccc21
InChIKey: AOJSCWKSOJMOIS-VZCXRCSSSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 447.56, ALogP 3.1, HBA 8, HBD 0, PSA 90.62, QED 0.47
Compound (SMILES): Cc1cc(C)c[n+](C(C)C(=O)c2ccc(-c3ccccc3)cc2)c1.[Br-]
InChIKey: IBWCHAIJIFOLMK-UHFFFAOYSA-M
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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 316.42, ALogP 4.7, HBA 1, HBD 0, PSA 20.95, QED 0.5
Compound (SMILES): CCC(C)(C)c1ccc(OCCCC[n+]2cccc(C)c2C)c(C(C)(C)CC)c1.[Br-]
InChIKey: FECVABMYWNCYPV-UHFFFAOYSA-M
Target: CAAX prenyl protease 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P47154
Assay: PUBCHEM_BIOASSAY: Ste24 Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-03_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 9822 nM (pChEMBL 5.010000228881836)
Descriptors: MW 396.64, ALogP 6.83, HBA 1, HBD 0, PSA 13.11, QED 0.32
Compound (SMILES): Cn1c(SCc2cccc([N+](=O)[O-])c2)nc2c(c1=O)SCC2
InChIKey: OWLJQYGDPOUELR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.41, ALogP 2.63, HBA 7, HBD 0, PSA 78.03, QED 0.37
Compound (SMILES): CCOC(=O)c1c[nH]c2c(CC)cccc2c1=O
InChIKey: IXXFUMUBUIACJY-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 245.28, ALogP 2.27, HBA 3, HBD 1, PSA 59.16, QED 0.84
Compound (SMILES): Cc1ccc(C)n1-c1ccc(N(C)C)cc1
InChIKey: XGLXLUSJJLDMLH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 214.31, ALogP 3.16, HBA 2, HBD 0, PSA 8.17, QED 0.75
Compound (SMILES): COc1ccc(Nc2cc(C)nc(NCc3ccccc3)n2)cc1
InChIKey: SSTCHTLFFVJUGP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.4, ALogP 4.15, HBA 5, HBD 2, PSA 59.07, QED 0.71
Compound (SMILES): COc1cc(-c2nc(-c3ccc(Sc4ccccc4)cc3)c(-c3ccccc3)[nH]2)cc(OC)c1O
InChIKey: SJRKOTAQYRWPTE-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 480.59, ALogP 7.28, HBA 5, HBD 2, PSA 67.37, QED 0.26
Compound (SMILES): CCOc1ccc2nc(C)cc(Nc3ccc(Br)cc3)c2c1
InChIKey: MZVSIBXXRHWCLZ-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 357.25, ALogP 5.45, HBA 3, HBD 1, PSA 34.15, QED 0.67
Compound (SMILES): CN(C)c1cc[n+](Cc2c(Cl)cccc2Cl)cc1.[Cl-]
InChIKey: PMUSJWZXQSQURU-UHFFFAOYSA-M
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.19, ALogP 3.4, HBA 1, HBD 0, PSA 7.12, QED 0.78
Compound (SMILES): Cc1oc2c(c1C(=O)NCc1cccnc1)C(=O)c1ccccc1C2=O
InChIKey: HSYUWLOZMGPYKC-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 346.34, ALogP 2.69, HBA 5, HBD 1, PSA 89.27, QED 0.62
Compound (SMILES): CC(=O)N(C)C1=C(N2CCOCC2)C(=O)c2ccccc2C1=O
InChIKey: XLQDLTNRQJXBOY-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: PC3M Caspase 3/7 Activation. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 314.34, ALogP 1.09, HBA 5, HBD 0, PSA 66.92, QED 0.82
Compound (SMILES): COc1cnc(-c2ccccn2)nc1NC(C)C
InChIKey: VGIYTWUCLMICKF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 244.3, ALogP 2.37, HBA 5, HBD 1, PSA 59.93, QED 0.89
Compound (SMILES): CC1=C(CC(=O)c2cccc([N+](=O)[O-])c2)C(=O)c2ccccc2C1=O
InChIKey: TZGKWYPKVUZODV-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 335.32, ALogP 3.56, HBA 5, HBD 0, PSA 94.35, QED 0.48
Compound (SMILES): Cc1cc(O)ccc1-c1cnc2ccccc2n1
InChIKey: ZJZZYSKZHPOANN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 236.27, ALogP 3.31, HBA 3, HBD 1, PSA 46.01, QED 0.7
Compound (SMILES): CN(C)c1ccc(N=Cc2ccc(N3CCOCC3)cc2)cc1
InChIKey: MOQNWJSCPYWTQR-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 309.41, ALogP 3.34, HBA 4, HBD 0, PSA 28.07, QED 0.81
Compound (SMILES): CCN(CC)CCNc1nc2cc(OC)c(OC)cc2c2nc(-c3ccccc3)nn12
InChIKey: AUNTWWBQYXUPLG-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  1920 nM (pChEMBL 5.7170000076293945)
Descriptors: MW 420.52, ALogP 3.72, HBA 8, HBD 1, PSA 76.81, QED 0.44
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc(C)n(-c4ccc(F)cc4)c3C)c(=O)n2C1c1cccc(OC)c1OC
InChIKey: QQNUVMRXVVLAAU-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 637.73, ALogP 5.5, HBA 9, HBD 0, PSA 84.05, QED 0.21
Compound (SMILES): CCn1nc(/C=C/c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: BMHKZVDHCKLDME-MDZDMXLPSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.33, ALogP 1.03, HBA 7, HBD 0, PSA 82.67, QED 0.72
Compound (SMILES): COc1ccc(C)cc1Nc1nc(N)c2cc(OC)c(OC)cc2n1
InChIKey: HYONBFODMUSDNV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 340.38, ALogP 3.29, HBA 7, HBD 2, PSA 91.52, QED 0.74
Compound (SMILES): COC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(F)cc3)NC2=O)cc1
InChIKey: HIOCJJAPBFRSHV-YBEGLDIGSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 = 50700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 386.4, ALogP 3.27, HBA 6, HBD 1, PSA 76.99, QED 0.63
Compound (SMILES): CCOC(=O)c1cnc2ccc(OC)cc2c1Nc1ccc(N2CCN(C)CC2)cc1
InChIKey: WCDCWOPXWWVJBQ-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 420.51, ALogP 3.92, HBA 7, HBD 1, PSA 66.93, QED 0.61
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc3nonc3nc2Nc2ccc(Cl)cc2)c1
InChIKey: DXBJYZPFPWUIKL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 406.76, ALogP 5.17, HBA 7, HBD 2, PSA 88.76, QED 0.48
Compound (SMILES): CN(C)c1ccc(N/C=C/C(=O)C(C)(C)C)cc1
InChIKey: VLSZBFXLXHWWLO-ZHACJKMWSA-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 246.35, ALogP 3.29, HBA 3, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CCn1c(/C=C/N(C)c2ccccc2)[n+](CC)c2cc(Cl)ccc21.[I-]
InChIKey: AHEWTHQDQSGKQW-UHFFFAOYSA-M
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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 340.88, ALogP 4.73, HBA 2, HBD 0, PSA 12.05, QED 0.61
Compound (SMILES): Cc1ccc(Nc2nc(NCCO)c3ccccc3n2)cc1C
InChIKey: RHZLKBRFIAZMTN-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 308.39, ALogP 3.39, HBA 5, HBD 3, PSA 70.07, QED 0.67
Compound (SMILES): CC1=C(CC(=O)c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O
InChIKey: UMCNAUYVYMKGJY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 324.76, ALogP 4.31, HBA 3, HBD 0, PSA 51.21, QED 0.79
Compound (SMILES): COc1ccc2ccccc2c1C1CC(=O)N2CN(Cc3ccco3)CSC2=C1C#N
InChIKey: MCLRRUPMMZSOHP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 431.52, ALogP 4.66, HBA 6, HBD 0, PSA 69.71, QED 0.6
Compound (SMILES): CC1=C(CC(=O)c2ccccc2)C(=O)c2ccccc2C1=O
InChIKey: QKJWXHMJMZXPLX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 290.32, ALogP 3.66, HBA 3, HBD 0, PSA 51.21, QED 0.81
Compound (SMILES): CCOc1ccccc1NC(=O)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1
InChIKey: IQMANGIELGSCHL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 419.53, ALogP 4.34, HBA 5, HBD 2, PSA 69.73, QED 0.64
Compound (SMILES): CCCCc1c(C)nc2c(OC)cccc2c1O
InChIKey: REEHNWBVMQMHCR-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 245.32, ALogP 3.6, HBA 3, HBD 1, PSA 42.35, QED 0.89
Compound (SMILES): Cc1ccc(-c2cc3nc4c(c(O)n3n2)CCCC4)cc1
InChIKey: CUIFAZGMBMAGJT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 279.34, ALogP 3.29, HBA 4, HBD 1, PSA 50.42, QED 0.74
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)Nc3ccccc3Cl)cc12
InChIKey: ASDUFTABANTCNL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 409.92, ALogP 4.59, HBA 4, HBD 2, PSA 60.5, QED 0.66
Compound (SMILES): C(=NNc1nc2ccccc2[nH]1)c1c[nH]c2ccccc12
InChIKey: QKWVMNHEYIXJMJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK4
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 275.31, ALogP 3.49, HBA 3, HBD 3, PSA 68.86, QED 0.4
Compound (SMILES): COc1ccc2c(c1)OC(O)(C(F)(F)C(F)(F)F)CC2=O
InChIKey: NQJASZMLBMBHRG-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 312.19, ALogP 2.55, HBA 4, HBD 1, PSA 55.76, QED 0.85
Compound (SMILES): O=C(Nc1ccc(-c2nc3cc(NC(=O)c4cccs4)ccc3[nH]2)cc1)c1cccs1
InChIKey: ALZVAGBHXQHAIA-UHFFFAOYSA-N
Target: Mothers against decapentaplegic homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P84022
Assay: PUBCHEM_BIOASSAY: SMAD Transcription Factor Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 630 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 64430 nM (pChEMBL 4.190000057220459)
Descriptors: MW 444.54, ALogP 5.86, HBA 5, HBD 3, PSA 86.88, QED 0.32
Compound (SMILES): CCCc1ccc(C(=O)NC(=O)c2ccccc2O)cc1
InChIKey: SPAOHXQOULUUSP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 283.33, ALogP 2.91, HBA 3, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): O=C(Cc1cccs1)N1CCN(c2ccccn2)CC1
InChIKey: BTHRHNZRYDFSNR-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 287.39, ALogP 2.03, HBA 4, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): Cc1cc(N2CCCCC2)nc(NCc2ccccc2)n1
InChIKey: WYXTXIDBBBUKIV-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 282.39, ALogP 3.39, HBA 4, HBD 1, PSA 41.05, QED 0.93
Compound (SMILES): Cc1ccc(OCCCCCCNCCO)c(C)c1
InChIKey: ANYCHFNVJOZGEJ-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 265.4, ALogP 2.82, HBA 3, HBD 2, PSA 41.49, QED 0.64
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc(Cl)c(Cl)c1
InChIKey: DIEQMPSZRNQVTH-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 382.25, ALogP 5.79, HBA 2, HBD 2, PSA 57.78, QED 0.47
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)c1cccc(-n2cnnn2)c1
InChIKey: BKHIUIHGKIWMST-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 316.32, ALogP 2.46, HBA 6, HBD 1, PSA 85.59, QED 0.63
Compound (SMILES): COc1ccc(C(C)=O)cc1N1C(=O)C2C(C1=O)C1(c3ccccc3)C(=O)C2(c2ccccc2)C(c2ccc(C)cc2)=C1c1ccc(C)cc1
InChIKey: VMGRDSCIXPOFON-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 657.77, ALogP 7.7, HBA 5, HBD 0, PSA 80.75, QED 0.13
Compound (SMILES): Oc1ccc(Cl)cc1CNc1nc2ccccc2[nH]1
InChIKey: CICSCGMRUIMBNF-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 273.72, ALogP 3.53, HBA 3, HBD 3, PSA 60.94, QED 0.68
Compound (SMILES): O=C1c2ccc3c4c(ccc(c24)C(=O)N1CCCCO)C(=O)N(CCCCO)C3=O
InChIKey: XZBVMYTVRGGDKI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 410.43, ALogP 1.58, HBA 6, HBD 2, PSA 115.22, QED 0.5
Compound (SMILES): COc1ccc(-c2n(C)c3ccccc3[n+]2CC(=O)OC2CC(C)CCC2C(C)C)cc1.[Cl-]
InChIKey: XCYWIOMRWLOADN-UHFFFAOYSA-M
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 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 435.59, ALogP 5.15, HBA 4, HBD 0, PSA 44.34, QED 0.4
Compound (SMILES): OC(Cn1nnc2ccccc21)Cn1c2ccc(Br)cc2c2cc(Br)ccc21
InChIKey: UKHSRZJVKOZGAD-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 500.19, ALogP 5.13, HBA 5, HBD 1, PSA 55.87, QED 0.37
Compound (SMILES): Cc1cc(N2CCN(C3CCCC3)CC2)n2c(nc3ccccc32)c1C#N
InChIKey: GSOYKOOBWAVEGP-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 359.48, ALogP 3.73, HBA 5, HBD 0, PSA 47.57, QED 0.7
Compound (SMILES): CCCC(=O)NC(c1ccc(Cl)cc1)c1ccc2cccnc2c1O
InChIKey: WUYUBRRFSCEXCC-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 354.84, ALogP 4.6, HBA 3, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): OCCNc1nc(Nc2ccc(Cl)c(Cl)c2)nc2ccccc12
InChIKey: ZGMMVVYGDFQTBB-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 349.22, ALogP 4.08, HBA 5, HBD 3, PSA 70.07, QED 0.65
Compound (SMILES): COc1nc(Nc2ccc(C(C)C)cc2)nc(OC)n1
InChIKey: HWMLVDDPYXCXLQ-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 274.32, ALogP 2.76, HBA 6, HBD 1, PSA 69.16, QED 0.9
Compound (SMILES): Nc1ccc(-c2nc3cc(Oc4ccc(Oc5ccc6[nH]c(-c7ccc(N)cc7)nc6c5)cc4)ccc3[nH]2)cc1
InChIKey: LDGHXXCRHWODHH-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 524.58, ALogP 7.52, HBA 6, HBD 4, PSA 127.86, QED 0.17
Compound (SMILES): CCCCCc1ccc(OCCCC[n+]2cccc(C)c2)c(CCCCC)c1.[Cl-]
InChIKey: SCNIMKIMZQXOTQ-UHFFFAOYSA-M
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.61, ALogP 6.61, HBA 1, HBD 0, PSA 13.11, QED 0.26
Compound (SMILES): Cc1ccc(-c2c[n+](-c3ccccc3)c3n2CCCS3)cc1.[Br-]
InChIKey: FDMPBOPORDYWMQ-UHFFFAOYSA-M
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 85376 nM (pChEMBL 4.068999767303467)
Descriptors: MW 307.44, ALogP 4.24, HBA 2, HBD 0, PSA 8.81, QED 0.64
Compound (SMILES): CCN(CC)CCNc1ncnc2c1[nH]c1ccc(Br)cc12
InChIKey: JVJPNYGWKLOKTR-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 362.27, ALogP 3.63, HBA 4, HBD 2, PSA 56.84, QED 0.7
Compound (SMILES): O=c1c2ccccc2nc2n1CCN2Cc1ccc(Cl)cc1
InChIKey: DDFYKMPYWMVKDH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.77, ALogP 3.07, HBA 4, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): CCC(C)(C)c1ccc(OCCCC[n+]2ccc(C)cc2)c(C(C)(C)CC)c1.[Br-]
InChIKey: QUGSZUDFRZGQCL-UHFFFAOYSA-M
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 382.61, ALogP 6.52, HBA 1, HBD 0, PSA 13.11, QED 0.34
Compound (SMILES): Cc1ccc(N2C3c4ccccc4N(S(=O)(=O)c4ccc(C)cc4)C2c2ccccc2N3S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: QTAGZWRQMULFSI-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 621.78, ALogP 7.23, HBA 5, HBD 0, PSA 78, QED 0.21
Compound (SMILES): O=C(Nc1ccc(-c2nc3cc(NC(=O)c4ccc(Cl)cc4)ccc3[nH]2)cc1)c1ccc(Cl)cc1
InChIKey: WLBJJWICAOVTHR-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 501.37, ALogP 7.04, HBA 3, HBD 3, PSA 86.88, QED 0.24
Compound (SMILES): COc1cccc(-n2sc3c(c2=S)-c2cc(OC)ccc2NC3(C)C)c1
InChIKey: WUQGIMAERBVRGJ-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 384.53, ALogP 5.61, HBA 6, HBD 1, PSA 35.42, QED 0.6
Compound (SMILES): Cc1ccccc1OCCSc1nc2ccc(NC(=O)c3cccs3)cc2s1
InChIKey: AWTRJSJHAUPRTB-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 426.59, ALogP 6.09, HBA 6, HBD 1, PSA 51.22, QED 0.29
Compound (SMILES): CCCN(CCC)CCNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1
InChIKey: HGWOFUAZIPRWPO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 418.99, ALogP 4.81, HBA 5, HBD 1, PSA 50.16, QED 0.54
Compound (SMILES): CC[n+]1cc(C)ccc1C=Cc1ccc(N(C)C)cc1.[I-]
InChIKey: LVDFJJUFKXMFBJ-UHFFFAOYSA-M
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 267.4, ALogP 3.54, HBA 1, HBD 0, PSA 7.12, QED 0.77
Compound (SMILES): COc1ccc(C2=C(c3ccc(OC)cc3)C3(c4ccccc4)C(=O)C2(c2ccccc2)C2C(=O)N(c4ccc(C)cc4)C(=O)C23)cc1
InChIKey: RTQBJPVFCOCBHF-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 631.73, ALogP 7.2, HBA 5, HBD 0, PSA 72.91, QED 0.18
Compound (SMILES): CC1CCN(Cc2c(O)ccc3cc(-c4nc5ccccc5s4)c(=O)oc23)CC1
InChIKey: WKMNOOGFBWXMIY-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 406.51, ALogP 5.01, HBA 6, HBD 1, PSA 66.57, QED 0.48
Compound (SMILES): CCOC(=O)c1c(C)oc2c1C(=O)c1ccccc1C2=O
InChIKey: HMFXUSUJCQTNPX-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 284.27, ALogP 2.54, HBA 5, HBD 0, PSA 73.58, QED 0.68
Compound (SMILES): Cc1cccc(NC(c2cccc(Cl)c2)c2ccc3cccnc3c2O)n1
InChIKey: AQUHDFIBNORODJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 375.86, ALogP 5.5, HBA 4, HBD 2, PSA 58.04, QED 0.49
Compound (SMILES): COc1ccc(C(=O)C2CC2c2ccc(Cl)cc2)cc1
InChIKey: REFKXIHTNUONND-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 286.76, ALogP 4.34, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccc3nncn3n2)CC1
InChIKey: ZDXWENNHTOBFEW-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 357.81, ALogP 2.13, HBA 6, HBD 1, PSA 78.66, QED 0.76
Compound (SMILES): CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
InChIKey: DEQITUUQPICUMR-HJPBWRTMSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 611.74, ALogP 2.72, HBA 6, HBD 3, PSA 118.21, QED 0.41
Compound (SMILES): Cc1ccc(C2CC(=O)N3CN(c4ccc(Br)cc4)CSC3=C2C#N)o1
InChIKey: DCNZODDMKOTPHQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 430.33, ALogP 4.57, HBA 5, HBD 0, PSA 60.48, QED 0.7
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=S)NCCCN3CCc4ccccc4C3)cc12
InChIKey: NZORQKRPSGFQLE-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 488.71, ALogP 4.03, HBA 5, HBD 2, PSA 46.67, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1O)c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIKey: OOBLFXAIBBLOKO-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 348.19, ALogP 5.21, HBA 3, HBD 2, PSA 62.47, QED 0.64
Compound (SMILES): CC(=O)NC(c1ccc(Cl)cc1Cl)c1ccc2cccnc2c1O
InChIKey: IQDLCSKSBHSKHI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 361.23, ALogP 4.47, HBA 3, HBD 2, PSA 62.22, QED 0.72
Compound (SMILES): CCN1CCN(CCNC(=O)c2ccc(/C=C3/Sc4ccccc4N(Cc4cccc(Cl)c4)C3=O)cc2)CC1
InChIKey: SDTMUAXNMBDCMA-XHLNEMQHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 561.15, ALogP 5.39, HBA 5, HBD 1, PSA 55.89, QED 0.37
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc(Br)cc1CN1CCN(Cc2cccc(F)c2)CC1
InChIKey: ZNHSYJHUWRWMHA-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 379.27, ALogP 3.61, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): CC(C)c1ccc(CNCC(O)c2ccccc2)cc1.Cl
InChIKey: SDVTVTGXNHVZLJ-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 269.39, ALogP 3.63, HBA 2, HBD 2, PSA 32.26, QED 0.84
Compound (SMILES): CN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1
InChIKey: QFVDKARCPMTZCS-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 389.54, ALogP 4.17, HBA 4, HBD 1, PSA 29.95, QED 0.64
Compound (SMILES): O=C(Nc1cccc(OC(F)(F)F)c1)c1ccc(Br)o1
InChIKey: DVLYTNKYTHPWFP-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 350.09, ALogP 4.19, HBA 3, HBD 1, PSA 51.47, QED 0.9
Compound (SMILES): CC(O)(c1ccc(Cl)cc1)C(CN1CCCCC1)c1ccccc1.Cl
InChIKey: NTHPIZPRBUBXHK-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 343.9, ALogP 4.82, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)cc3N2)cc1
InChIKey: SZQXHLKSXDMJKW-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 559.64, ALogP 6.4, HBA 5, HBD 1, PSA 53.4, QED 0.31
Compound (SMILES): COc1ccc(C(NC(=O)c2cccnc2)c2cc(Cl)c3cccnc3c2O)cc1OC
InChIKey: JVQDKPGGCMHFRG-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 449.89, ALogP 4.53, HBA 6, HBD 2, PSA 93.57, QED 0.45
Compound (SMILES): CCCCC(=O)NC(c1ccc(Cl)cc1Cl)c1ccc2cccnc2c1O
InChIKey: RBZNNYFJAHVKOM-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1968 nM (pChEMBL 5.710000038146973)
Descriptors: MW 403.31, ALogP 5.64, HBA 3, HBD 2, PSA 62.22, QED 0.56
Compound (SMILES): CCOc1ccc(-c2nc(NC(=O)c3cccc(S(C)(=O)=O)c3)sc2C)cc1
InChIKey: XHOIKBBJEDKHDQ-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 416.52, ALogP 4.17, HBA 6, HBD 1, PSA 85.36, QED 0.65
Compound (SMILES): Cl.OCCNc1nc(Nc2ccc(Br)cc2)nc2ccccc12
InChIKey: IPMOWSRTDLAZFY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.23, ALogP 3.54, HBA 5, HBD 3, PSA 70.07, QED 0.65
Compound (SMILES): CC(=O)Oc1ccc(Cl)cc1/C=C/c1cc(OC(C)=O)c2ccccc2n1
InChIKey: VPBYNKVQJKAWNJ-VQHVLOKHSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 381.82, ALogP 4.91, HBA 5, HBD 0, PSA 65.49, QED 0.47