lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1noc2c1/C(=N\O)CC(CC(C)SCC)C2
InChIKey: WVAQCLFHSSAAFE-SSZFMOIBSA-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 296.44, ALogP 3.9, HBA 5, HBD 1, PSA 58.62, QED 0.64
Compound (SMILES): Cc1ccc(/C=N/NC(=O)Nc2ccccc2)o1
InChIKey: HIUYOTJWHQLEML-NTEUORMPSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 243.27, ALogP 2.74, HBA 3, HBD 2, PSA 66.63, QED 0.64
Compound (SMILES): C/C(=N\NC(=O)COc1ccc(C)cc1[N+](=O)[O-])c1cccs1
InChIKey: YGTOWVYTOUSVQU-LFIBNONCSA-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 333.37, ALogP 2.88, HBA 6, HBD 1, PSA 93.83, QED 0.5
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)N/N=C/c1ccc(-c2cc(C(=O)O)ccc2Cl)o1
InChIKey: RRCFHXOMCZSCAQ-KBKYJPHKSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 450.8, ALogP 5.01, HBA 4, HBD 2, PSA 91.9, QED 0.41
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cc3ccccc3cc2O)ccc1OCCN1CCCCC1
InChIKey: NPYRKPWGQDDCRN-OVVQPSECSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 447.54, ALogP 4.18, HBA 6, HBD 2, PSA 83.39, QED 0.4
Compound (SMILES): CC(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIKey: HIAKOZJWUIGOAF-DQRAZIAOSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 457.6, ALogP 3.89, HBA 6, HBD 0, PSA 79.7, QED 0.58
Compound (SMILES): COc1ccc(/N=c2/sc3ccccc3n2C)cc1
InChIKey: QXANLIAKHBUKKI-FOCLMDBBSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.36, ALogP 3.48, HBA 4, HBD 0, PSA 26.52, QED 0.7
Compound (SMILES): COc1ccc(C)c2s/c(=N\C(=O)C(C)C)n(C)c12
InChIKey: VFPBLFUHYZBQNR-PFONDFGASA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 278.38, ALogP 2.64, HBA 4, HBD 0, PSA 43.59, QED 0.85
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2Cl)n1)N/N=C/c1ccc(-c2cccc(Cl)c2)o1
InChIKey: HOHLJAWBMIGXJZ-FOKLQQMPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 441.28, ALogP 4.06, HBA 7, HBD 1, PSA 98.2, QED 0.36
Compound (SMILES): CCOc1ccc(-c2nnc(-c3snc(-c4ccc(F)cc4)c3/N=C/N(C)C)o2)cc1
InChIKey: NPXOZHHKGNGJQB-ZMOGYAJESA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 437.5, ALogP 5.29, HBA 7, HBD 0, PSA 76.64, QED 0.29
Compound (SMILES): O=C(N/N=C/C1C(c2ccccc2)C1(Cl)Cl)c1cccc(Cl)c1
InChIKey: IQRUVJSXEYRMEC-UFFVCSGVSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.66, ALogP 4.64, HBA 2, HBD 1, PSA 41.46, QED 0.48
Compound (SMILES): Cn1/c(=N/NC(=O)c2cccc(OC(F)F)c2)sc2ccccc21
InChIKey: VFKBJGYCPDYLFX-SILNSSARSA-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 349.36, ALogP 3.09, HBA 5, HBD 1, PSA 55.62, QED 0.74
Compound (SMILES): CCn1c(C)cs/c1=N\C(=S)Nc1ccccc1C
InChIKey: MVELUCXLQISMCG-PEZBUJJGSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 291.45, ALogP 3.48, HBA 3, HBD 1, PSA 29.32, QED 0.86
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)N/N=C/C=C/c3ccccc3[N+](=O)[O-])nc3ccccc3c2=O)cc1
InChIKey: OXSVAPMZXXCHLF-AEQNYHIXSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 499.55, ALogP 4.51, HBA 8, HBD 1, PSA 119.49, QED 0.13
Compound (SMILES): Cc1ccccc1N/N=C/c1ccc(N2CCOCC2)cc1
InChIKey: YSYHNGIAXDUQGZ-XMHGGMMESA-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 295.39, ALogP 3.28, HBA 4, HBD 1, PSA 36.86, QED 0.69
Compound (SMILES): COc1ccc(/C=N/OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1OC
InChIKey: VUIWZTMXGGSYEL-UMAOCNJASA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.39, ALogP 3.42, HBA 7, HBD 2, PSA 112.75, QED 0.28
Compound (SMILES): O=C1C=C(Nc2ccc(O)cc2)CC(c2ccco2)C1
InChIKey: DYAOQMALCPPKAG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 269.3, ALogP 3.43, HBA 4, HBD 2, PSA 62.47, QED 0.84
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)/C(C#N)=c1/s/c(=C\c2ccccn2)c(=O)n1-c1ccccc1F
InChIKey: WRNRVAKLZPVNKN-PKHIUPGNSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 480.52, ALogP 3.61, HBA 6, HBD 1, PSA 91.54, QED 0.4
Compound (SMILES): Cc1cc(/C=N/NC(N)=O)c(C)n1-c1ccc(F)cc1
InChIKey: CMBUBXONFJLBDE-CAOOACKPSA-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 274.3, ALogP 2.24, HBA 3, HBD 2, PSA 72.41, QED 0.65
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CN(c3ccccc3Br)S(C)(=O)=O)o2)cc1
InChIKey: PVWWZPFUWTYRBC-AFUMVMLFSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 548.42, ALogP 3.8, HBA 7, HBD 1, PSA 118.28, QED 0.25
Compound (SMILES): COc1cccc(/C=N/NC(=O)CC(=O)NCCc2ccccc2)c1OC
InChIKey: KRWGZTHNBXDWEJ-HYARGMPZSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.42, ALogP 1.9, HBA 5, HBD 2, PSA 89.02, QED 0.4
Compound (SMILES): CCOC(=O)c1s/c(=N\C(=O)/C=C/c2ccccc2)n(C)c1C
InChIKey: IIQXMYQYHFNGQZ-CEXYTHCSSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 330.41, ALogP 2.71, HBA 5, HBD 0, PSA 60.66, QED 0.64
Compound (SMILES): CN1CCc2c(sc(/N=C/c3cc(Cl)ccc3O)c2C#N)C1
InChIKey: ZERULFNGSDSXQC-UFWORHAWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.83, ALogP 3.72, HBA 5, HBD 1, PSA 59.62, QED 0.85
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/n2cnnc2)c1O
InChIKey: GLFABWHYADZKJE-UUILKARUSA-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 233.19, ALogP 0.77, HBA 7, HBD 1, PSA 106.44, QED 0.48
Compound (SMILES): O=C(C/C=N/OCc1c(Cl)cccc1Cl)c1ccccc1
InChIKey: RPHXDRGVRZFVQF-VXLYETTFSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.19, ALogP 4.77, HBA 3, HBD 0, PSA 38.66, QED 0.44
Compound (SMILES): COc1ccc2occ(C(=O)c3ccc(/N=C(\C)N(C)C)cc3)c2c1
InChIKey: BYZWMYYLFILXPP-FYJGNVAPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.39, ALogP 4.28, HBA 4, HBD 0, PSA 55.04, QED 0.41
Compound (SMILES): N#C/C(=N\[O-])c1nc(-c2ccccc2)cs1.[K+]
InChIKey: VWSBMNMTSXAOPL-KYIGKLDSSA-M
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 229.26, ALogP 2.51, HBA 5, HBD 1, PSA 69.27, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(C(=O)N/N=C(\C)CC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: UGXYVKQTSXFDGW-RDRPBHBLSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 458.52, ALogP 4.36, HBA 5, HBD 3, PSA 108.89, QED 0.33
Compound (SMILES): COc1ccccc1/C=C\C=N\n1c(S)nnc1-c1ccc(Cl)cc1Cl
InChIKey: AGLSTAVNMVELAE-LERQAXIQSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.31, ALogP 5.1, HBA 6, HBD 1, PSA 52.3, QED 0.47
Compound (SMILES): COc1cccc(/C(C)=N/NC(=O)c2ccc(N(C)C)cc2)c1
InChIKey: IXUKFOUQLSPSBE-CPNJWEJPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 311.39, ALogP 2.92, HBA 4, HBD 1, PSA 53.93, QED 0.68
Compound (SMILES): CSc1ccc(/C=N/N2CCN(C)CC2)cc1.Cl
InChIKey: WVDWSBRTCAMIQA-JHGYPSGKSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 249.38, ALogP 1.99, HBA 4, HBD 0, PSA 18.84, QED 0.6
Compound (SMILES): CN(C)/C=C(\C#N)C(=O)N/N=C/c1ccc(Cl)cc1
InChIKey: KQKWWKCTEXPHEE-SYMUILLISA-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 276.73, ALogP 1.76, HBA 4, HBD 1, PSA 68.49, QED 0.39
Compound (SMILES): Cc1cc(O)ccc1N/C=C1\CCCC1=O
InChIKey: QXIVNFQRTMMDGH-CSKARUKUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 217.27, ALogP 2.75, HBA 3, HBD 2, PSA 49.33, QED 0.59
Compound (SMILES): COc1cc(/C=N/Nc2ccccc2[N+](=O)[O-])ccc1OC(=O)c1ccccc1F
InChIKey: UURIJICHJNUPGA-YDZHTSKRSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 409.37, ALogP 4.41, HBA 7, HBD 1, PSA 103.06, QED 0.2
Compound (SMILES): CC(C)CCn1c(=O)c(C(=O)N/N=C/c2cccc(F)c2)c(O)c2ccccc21
InChIKey: QUYKXWYESZVGPC-ZMOGYAJESA-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 = 1172 nM (pChEMBL 5.929999828338623)
Descriptors: MW 395.43, ALogP 3.66, HBA 5, HBD 2, PSA 83.69, QED 0.49
Compound (SMILES): COc1cc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc(OC)c1O
InChIKey: OXPFORPTVXTJSC-WPWMEQJKSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 429.52, ALogP 4.13, HBA 6, HBD 1, PSA 57.53, QED 0.62
Compound (SMILES): CN(C)/C=N/c1c(C#N)nnn1Cc1ccccc1
InChIKey: MZMCHUTUNVOTQR-XNTDXEJSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 254.3, ALogP 1.42, HBA 5, HBD 0, PSA 70.1, QED 0.61
Compound (SMILES): CN(C)/N=C/c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIKey: ARBYVWXZMNVWDW-FOWTUZBSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 304.37, ALogP 2.35, HBA 5, HBD 0, PSA 58.97, QED 0.48
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(O)cc1
InChIKey: AOYYRVUKXIYNEL-MHWRWJLKSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.79, ALogP 2.75, HBA 4, HBD 2, PSA 78.76, QED 0.67
Compound (SMILES): CCN(CC)C(=O)C(=O)N/N=C/c1cccc(Br)c1
InChIKey: SNGMNPDYWNTRFP-OQLLNIDSSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.19, ALogP 1.77, HBA 3, HBD 1, PSA 61.77, QED 0.52
Compound (SMILES): COc1ccccc1/C=N/NC(=O)c1cccc(NC(=O)c2ccccc2Cl)c1
InChIKey: DVHHQISQYSMZSV-ZVHZXABRSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 407.86, ALogP 4.36, HBA 4, HBD 2, PSA 79.79, QED 0.47
Compound (SMILES): Oc1ccc(/N=C/C=C/c2ccc(Br)cc2)cc1-c1nc2ccccc2s1
InChIKey: PVZCVHBQXAGIBJ-CGIFWJFOSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 435.35, ALogP 6.85, HBA 4, HBD 1, PSA 45.48, QED 0.36
Compound (SMILES): CCNC(=S)N/N=C(\C)c1ccc2ccccc2c1
InChIKey: ZLUFDXOOLVYUBO-GZTJUZNOSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 271.39, ALogP 3.05, HBA 2, HBD 2, PSA 36.42, QED 0.51
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/Nc1ccc(F)cc1F
InChIKey: DLGDBRNRJKRPIO-DJKKODMXSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 285.3, ALogP 4.2, HBA 2, HBD 2, PSA 40.18, QED 0.55
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\C(=O)OC)c(=O)n2C1c1ccc(OC)cc1
InChIKey: RQIAIJPJAMXWNM-UVTDQMKNSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.46, ALogP 0.93, HBA 9, HBD 0, PSA 96.19, QED 0.67
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(Br)cc2)[nH]n1
InChIKey: SVKUNVZAXRPXJN-LSHDLFTRSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 506.15, ALogP 4.23, HBA 5, HBD 2, PSA 96.44, QED 0.23
Compound (SMILES): COc1ccccc1OCC(=O)N/N=C1/SCC(=O)N1Cc1ccccc1
InChIKey: HRUGVYNTOPNIGL-XUTLUUPISA-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.45, ALogP 2.24, HBA 6, HBD 1, PSA 80.23, QED 0.74
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1ccc(Cl)cc1
InChIKey: JBLZZOWNBREDHK-VXLYETTFSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 297.75, ALogP 3.59, HBA 2, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): O=C(Oc1ccc(/C=N/O)cc1)c1ccccc1
InChIKey: OCHGSVJYUVXWDJ-XNTDXEJSSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 241.25, ALogP 2.71, HBA 4, HBD 1, PSA 58.89, QED 0.3
Compound (SMILES): CC(/C=C/c1ccc(O)cc1)=N/O
InChIKey: AOIRAUWUJSIHDZ-HKBOBWAKSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 177.2, ALogP 2.26, HBA 3, HBD 2, PSA 52.82, QED 0.41
Compound (SMILES): O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccc(COc2ccccc2-c2ccccc2)cc1
InChIKey: YUNQECUREPHDKN-MTDXEUNCSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 451.48, ALogP 5.6, HBA 5, HBD 1, PSA 93.83, QED 0.21
Compound (SMILES): COc1ccc(CSCC(=O)N/N=C/c2ccccc2OCc2ccccc2)cc1
InChIKey: ZNZWQOCKQAPVBZ-MFKUBSTISA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 420.53, ALogP 4.66, HBA 5, HBD 1, PSA 59.92, QED 0.38
Compound (SMILES): O=C(CNc1cccc2ccccc12)N/N=C/C=C/c1ccco1
InChIKey: UIJKQFNYUUOXOV-FBOXBXQOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.36, ALogP 3.66, HBA 4, HBD 2, PSA 66.63, QED 0.54
Compound (SMILES): CO/C(O)=C1\C(C)=Nc2nc(-c3ccccc3)nn2C1c1ccc(C)o1
InChIKey: QNERVYYPLRJEBR-OBGWFSINSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 350.38, ALogP 3.96, HBA 7, HBD 1, PSA 85.67, QED 0.72
Compound (SMILES): C/C(N)=C(/C#N)C(=O)COC(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12
InChIKey: QEDQUUKYOIARRJ-QGOAFFKASA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 450.29, ALogP 4.15, HBA 6, HBD 1, PSA 106.07, QED 0.36
Compound (SMILES): COc1cc(/N=C/C2=C(O)c3ccccc3C2=O)cc(OC)c1
InChIKey: JYZYKFMFHHMWPA-VXLYETTFSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.32, ALogP 3.57, HBA 5, HBD 1, PSA 68.12, QED 0.88
Compound (SMILES): Oc1cc(Br)ccc1/C=N/c1ccc(N2CCCCC2)cc1
InChIKey: USJAQHQDLYPMHB-DEDYPNTBSA-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 359.27, ALogP 4.9, HBA 3, HBD 1, PSA 35.83, QED 0.79
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2ccoc2C)c1
InChIKey: IBGKHWDQUUAZCD-OQLLNIDSSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 258.28, ALogP 2.36, HBA 4, HBD 1, PSA 63.83, QED 0.68
Compound (SMILES): COc1ccccc1OCC(=O)N/N=C/c1c(O)ccc2ccccc12
InChIKey: ZKMUWPRVAPTPJZ-CIAFOILYSA-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 350.37, ALogP 3.08, HBA 5, HBD 2, PSA 80.15, QED 0.53
Compound (SMILES): CC/N=C1\SC(C(=O)NCCc2ccccc2)CC(=O)N1CC
InChIKey: RKLCRMMECYBUFL-ZCXUNETKSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 333.46, ALogP 2.08, HBA 4, HBD 1, PSA 61.77, QED 0.87
Compound (SMILES): Cc1c(NC(=S)N/N=C/c2cc([N+](=O)[O-])ccc2O)c(=O)n(-c2ccccc2)n1C
InChIKey: FRJRBJBDBBYDHS-RGVLZGJSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 426.46, ALogP 2.42, HBA 8, HBD 3, PSA 126.72, QED 0.25
Compound (SMILES): COc1ccc(/C=c2/sc3nc(-c4ccccc4)c(-c4ccccc4)n3c2=O)cc1
InChIKey: BBDIGXVOROOTTB-LTGZKZEYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.5, ALogP 4.65, HBA 5, HBD 0, PSA 43.6, QED 0.43
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)cc1COc1ccc(F)cc1F
InChIKey: LHJJKHZYZRLOBV-YLKCYHHESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 515.73, ALogP 5.25, HBA 6, HBD 2, PSA 98.83, QED 0.25
Compound (SMILES): O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cc(-c2ccc3c(c2)OCO3)[nH]n1
InChIKey: GNTSXXRUBIWCAK-DJKKODMXSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 379.33, ALogP 2.48, HBA 7, HBD 2, PSA 131.74, QED 0.4
Compound (SMILES): Cc1ccc(/C=c2/sc3n(c2=O)CCCN=3)o1
InChIKey: GUXRQFHISNGRJE-JXMROGBWSA-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 248.31, ALogP 0.66, HBA 5, HBD 0, PSA 47.5, QED 0.74
Compound (SMILES): COc1ccc(Br)cc1C(=O)N/N=C/c1ccc2c(c1)n(C)c(=O)n2C
InChIKey: WZNPQWADGQZJOU-KEBDBYFISA-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 417.26, ALogP 2.41, HBA 6, HBD 1, PSA 77.62, QED 0.52
Compound (SMILES): Cc1cc(/N=C/c2cc(Cl)ccc2O)no1
InChIKey: UOBWJNQHWHRQTA-AWNIVKPZSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 236.66, ALogP 3.09, HBA 4, HBD 1, PSA 58.62, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)N/N=C2\CCCc3ccccc32)c(C)c1
InChIKey: RGJVYZKGRIOBST-CZIZESTLSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 292.38, ALogP 3.77, HBA 2, HBD 1, PSA 41.46, QED 0.84
Compound (SMILES): COCCO/C(O)=C1\C(C)=NC2(O)c3ccccc3C(=O)C12O
InChIKey: NOWNOJHZFOZYLG-WYMLVPIESA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.31, ALogP 0.67, HBA 7, HBD 3, PSA 108.58, QED 0.56
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)CSCc1ccc(Cl)cc1
InChIKey: CVVZBMSDTLBBMR-CAOOACKPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.89, ALogP 4.09, HBA 4, HBD 1, PSA 41.46, QED 0.64
Compound (SMILES): Oc1nncc(N/N=C/c2ccccc2)c1Cl
InChIKey: ZFHRQEPULCZNBK-AWNIVKPZSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 248.67, ALogP 2.28, HBA 5, HBD 2, PSA 70.4, QED 0.65
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1)C1CC12CCC2
InChIKey: JVHOFZSJXHNBCG-CXUHLZMHSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 262.74, ALogP 2.98, HBA 2, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N/N=C/c2ccc(C)s2)cc1
InChIKey: YLPWHYHHZMROPQ-OQLLNIDSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 337.43, ALogP 2.33, HBA 5, HBD 2, PSA 87.63, QED 0.65
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1ccc(OC)cc1
InChIKey: RYJXPKMNUKSJHU-KNTRCKAVSA-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 359.42, ALogP 3.9, HBA 6, HBD 1, PSA 77.35, QED 0.62
Compound (SMILES): COc1ccc(/C=N/N2CCN(C)CC2)cc1O
InChIKey: ZAKVRUKCNLANEM-GXDHUFHOSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 249.31, ALogP 0.98, HBA 5, HBD 1, PSA 48.3, QED 0.81
Compound (SMILES): Cc1c(/N=C/c2cccs2)c(=O)n(-c2ccccc2)n1C
InChIKey: YHYGZKJGFQLXKI-GZTJUZNOSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 297.38, ALogP 3.3, HBA 5, HBD 0, PSA 39.29, QED 0.68
Compound (SMILES): COc1cccc(/C=N/NC(N)=S)c1OS(=O)(=O)c1ccccc1
InChIKey: DFRVNZJVUMPULM-LICLKQGHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 365.44, ALogP 1.63, HBA 6, HBD 2, PSA 103.01, QED 0.35
Compound (SMILES): CN(C)/C=N/c1nc2ccc3c(c2s1)CCCC3
InChIKey: AVOUJRWMHHYDNP-OQLLNIDSSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 259.38, ALogP 3.4, HBA 3, HBD 0, PSA 28.49, QED 0.61
Compound (SMILES): COC(=O)Cn1/c(=N/C(=O)c2cc(OC)cc(OC)c2)sc2cc(OC)ccc21
InChIKey: FEAGMRPCXHDOEJ-MRCUWXFGSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.46, ALogP 2.64, HBA 8, HBD 0, PSA 88.35, QED 0.57
Compound (SMILES): CCO/C(O)=C1\C(C)=Nc2nc(SC)nn2C1c1ccc(C(=O)OC)cc1
InChIKey: IUYNFMVCKINARD-DTQAZKPQSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 388.45, ALogP 3.29, HBA 9, HBD 1, PSA 98.83, QED 0.48
Compound (SMILES): Oc1c(/C=N/Cc2ccc(F)cc2)[nH]c2ccc(Br)c(Cl)c12
InChIKey: KEKAYJQYDICWPA-DNTJNYDQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 381.63, ALogP 5.05, HBA 2, HBD 2, PSA 48.38, QED 0.61
Compound (SMILES): CC(/C=N/NC(=O)c1cccs1)=C\c1ccco1
InChIKey: MKNGRJXQFNVLER-CNVSOXPZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 260.32, ALogP 3.16, HBA 4, HBD 1, PSA 54.6, QED 0.68
Compound (SMILES): Br.CC1(C)OC(c2ccccc2)=C/C(=C/C=N/c2ccccc2)O1
InChIKey: YSDCVKYCZDRLBC-PTACMZBCSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 305.38, ALogP 5.1, HBA 3, HBD 0, PSA 30.82, QED 0.74
Compound (SMILES): CC1=CC(C)[C@H](/C=N/n2c(=O)[nH]c3c([nH]c4ccc(C)cc43)c2=O)C(C)C1
InChIKey: NCQAORGGTQHOSV-CIRPENTKSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.45, ALogP 3.55, HBA 4, HBD 2, PSA 83.01, QED 0.54
Compound (SMILES): C=CCOc1ccc(/C=N/NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIKey: LBNSYPWPXUYXRZ-LQKURTRISA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 573.03, ALogP 4.48, HBA 8, HBD 1, PSA 140.44, QED 0.15
Compound (SMILES): COc1cc(/C=N/n2nnnc2N)ccc1O
InChIKey: ZKCZMQUNGUECKE-VZUCSPMQSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  4830 nM (pChEMBL 5.315999984741211)
Descriptors: MW 234.22, ALogP -0.15, HBA 8, HBD 2, PSA 111.44, QED 0.71
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2C/C=N/Nc1ccccc1
InChIKey: WRTZDHZSJUDFQQ-FRKPEAEDSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.2, ALogP 1.28, HBA 7, HBD 2, PSA 97.07, QED 0.41
Compound (SMILES): Cc1c(/C=N/NC(=O)c2sc3ccccc3c2Cl)cnn1C
InChIKey: CCBJTZUSIZXOKG-REZTVBANSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.82, ALogP 3.36, HBA 5, HBD 1, PSA 59.28, QED 0.59
Compound (SMILES): Cc1cccc(OC(C)c2ccnc3nc(/N=C/N(C)C)nn23)c1
InChIKey: MPRLVLNLKOWRER-YBFXNURJSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 324.39, ALogP 2.79, HBA 6, HBD 0, PSA 67.91, QED 0.53
Compound (SMILES): CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1ccc(N(C)C)cc1
InChIKey: SDJUOIRLMNUNEV-DYTRJAOYSA-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 354.45, ALogP 4.12, HBA 5, HBD 1, PSA 62.13, QED 0.83
Compound (SMILES): CCOc1c(Br)cc(/C=N\NC(=O)c2ccccc2)cc1OC
InChIKey: AQRZWWCZJLPAPZ-ODLFYWEKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 377.24, ALogP 3.62, HBA 4, HBD 1, PSA 59.92, QED 0.62