lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1C
InChIKey: FAIUDEHLGZVTSJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 440.53, ALogP 4.27, HBA 8, HBD 1, PSA 85.59, QED 0.45
Compound (SMILES): CCOc1ccc(C(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: AWSNRPJXIBQWLX-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 422.93, ALogP 2.93, HBA 5, HBD 0, PSA 66.92, QED 0.64
Compound (SMILES): COc1ccc2nc(-c3ccc(C)cc3)cc(O)c2c1
InChIKey: BMPKXTZZOAXSOH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 265.31, ALogP 3.92, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccccc3Cl)cc2)s1
InChIKey: RHKSTTQPBVJHTC-KPKJPENVSA-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 448.96, ALogP 4.21, HBA 6, HBD 2, PSA 101.05, QED 0.53
Compound (SMILES): CC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2sc(C)c(C)c2C#N)cc1
InChIKey: IMBRLRMSQNZIOK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 412.5, ALogP 3.15, HBA 9, HBD 1, PSA 113.56, QED 0.49
Compound (SMILES): COc1ccc(-c2nc3nc(C)c(Cc4ccccc4)c(O)n3n2)cc1
InChIKey: JWPGOLXNIUPLRN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.39, ALogP 3.4, HBA 6, HBD 1, PSA 72.54, QED 0.61
Compound (SMILES): CN(CC(=O)NC(=O)NCc1ccco1)Cc1nc(O)c2ccccc2n1
InChIKey: DEGLUDWTWSSIOS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 369.38, ALogP 1.39, HBA 7, HBD 3, PSA 120.59, QED 0.6
Compound (SMILES): O=C(c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)N1CCOCC1
InChIKey: UQOAQGKVDZRHEI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.34, ALogP 1.55, HBA 5, HBD 0, PSA 80.06, QED 0.79
Compound (SMILES): O=C(Nc1cccc2ncccc12)c1ccccc1Cl
InChIKey: PSVMJGYZQLPLNM-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2028]
Measurement: IC50 = 9250 nM (pChEMBL 5.03000020980835)
Descriptors: MW 282.73, ALogP 4.14, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): O=C(NNC(=O)c1cnccn1)c1ccc(Cl)c(Cl)c1
InChIKey: LBNWKRQMRPSNBM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 311.13, ALogP 1.86, HBA 4, HBD 2, PSA 83.98, QED 0.83
Compound (SMILES): CCOc1cc(C=O)ccc1OCc1cc(=O)n2cc(C)ccc2n1
InChIKey: QXOVATPYISGVMI-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 338.36, ALogP 2.79, HBA 6, HBD 0, PSA 69.9, QED 0.65
Compound (SMILES): COc1ccc(NCc2cc3cc(OC)ccc3nc2O)cc1
InChIKey: MLNPHRCUBXIGFA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 310.35, ALogP 3.57, HBA 5, HBD 2, PSA 63.61, QED 0.75
Compound (SMILES): O=c1c2ccccc2[nH]c(=S)n1CCc1ccccc1
InChIKey: QOJUHPLKZASWIX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 282.37, ALogP 3.3, HBA 3, HBD 1, PSA 37.79, QED 0.75
Compound (SMILES): Cc1nnc(Nc2ccccc2)n(N)c1=O
InChIKey: KQCIEKNGPGUFCQ-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 217.23, ALogP 0.4, HBA 6, HBD 2, PSA 85.83, QED 0.71
Compound (SMILES): Cc1cc(NCCCN(C)C)n2nc(-c3cccs3)cc2n1
InChIKey: QRSJZUGPUITFRC-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 315.45, ALogP 3.13, HBA 6, HBD 1, PSA 45.46, QED 0.71
Compound (SMILES): Cc1ncoc1C(=O)N1CCc2c([nH]c3ccccc23)C1C1CCCCC1
InChIKey: KEOFZGDFUBXCOB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 363.46, ALogP 4.78, HBA 3, HBD 1, PSA 62.13, QED 0.71
Compound (SMILES): Cc1ccc(-n2cc3c(-c4cccc(Br)c4)nnc(C)c3n2)cc1
InChIKey: NUKHSIDVEMUYCP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 379.26, ALogP 4.86, HBA 4, HBD 0, PSA 43.6, QED 0.5
Compound (SMILES): CCC(Sc1nc2nnc(C)c-2c(N)n1-c1cccc(Cl)c1C)C(=O)N(CC)CC
InChIKey: SMKCUYJCUQSXOD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 447.01, ALogP 4.36, HBA 7, HBD 1, PSA 89.93, QED 0.43
Compound (SMILES): Cc1cc(C)c(-c2cc(NC(=O)COC(=O)c3ccc(C#N)cc3)n(-c3ccccc3)n2)cc1C
InChIKey: GIFIZUQPCYWXLZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 464.53, ALogP 5.13, HBA 6, HBD 1, PSA 97.01, QED 0.4
Compound (SMILES): CCn1c(SCC(=O)c2cccs2)nnc1-c1ccco1
InChIKey: UVIRHXQHFGBHNA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 319.41, ALogP 3.59, HBA 7, HBD 0, PSA 60.92, QED 0.51
Compound (SMILES): O=C1C2ON(c3ccccc3)C(c3ccncc3)C2C(=O)N1c1ccccc1
InChIKey: CYMUQKWPHCOSDQ-UHFFFAOYSA-N
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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 371.4, ALogP 3.13, HBA 5, HBD 0, PSA 62.74, QED 0.66
Compound (SMILES): CCOc1ccccc1-n1c(SCC(=O)Nc2ccccc2C(=O)O)nc2ccccc2c1=O
InChIKey: MYFSXFXHHCNNSH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 475.53, ALogP 4.21, HBA 7, HBD 2, PSA 110.52, QED 0.29
Compound (SMILES): S=C(NCCc1ccc(Cl)cc1)NCc1ccco1
InChIKey: ZADNRGROKGFPQG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.81, ALogP 3.14, HBA 2, HBD 2, PSA 37.2, QED 0.83
Compound (SMILES): c1ccc(CCNc2nc3ccccc3s2)cc1
InChIKey: ZONFDQCCZSBEFC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 254.36, ALogP 3.95, HBA 3, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)N2CCC(C)CC2)cc1
InChIKey: GTCLTPXHMIWRCO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 296.39, ALogP 2.13, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): CCN1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1
InChIKey: JLTXVLMENAZLNM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 310.44, ALogP 3.4, HBA 3, HBD 0, PSA 15.71, QED 0.81
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)C3(Cc4ccccc4N4CCN(c5ccccc5)CC43)C2=O)cc1
InChIKey: FUTJVEUEUOHYOG-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 466.54, ALogP 3.52, HBA 5, HBD 1, PSA 72.96, QED 0.59
Compound (SMILES): Cc1ccc2oc(-c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)nc2c1
InChIKey: MDKWOJOPMISKKF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 372.38, ALogP 4.78, HBA 5, HBD 1, PSA 73.59, QED 0.56
Compound (SMILES): CCCCCn1ccc(=O)c2c(C(F)(F)F)nccc21
InChIKey: AJRRZTBRPDJHLJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 284.28, ALogP 3.61, HBA 3, HBD 0, PSA 34.89, QED 0.8
Compound (SMILES): O=C(NC(=S)Nc1ccccc1Cl)c1cncc(Br)c1
InChIKey: IVNKHSSWGPPTSN-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 370.66, ALogP 3.62, HBA 3, HBD 2, PSA 54.02, QED 0.79
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)c3sc(N4CCCCC4)nc3n2)cc1OC
InChIKey: ZBLKPNYMTKPSHR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.47, ALogP 4.06, HBA 7, HBD 1, PSA 84.78, QED 0.69
Compound (SMILES): CC(=O)N1N=C(c2ccccc2O)OC1(C)CC(=O)Nc1ccccc1
InChIKey: GRXLCSNHHPZVSK-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: IC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 353.38, ALogP 2.68, HBA 5, HBD 2, PSA 91.23, QED 0.88
Compound (SMILES): Cc1cc(-c2nnc(S)n2Cc2ccco2)nn1C
InChIKey: SLYVNYDVFIWUPA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 275.34, ALogP 1.92, HBA 7, HBD 1, PSA 61.67, QED 0.74
Compound (SMILES): Cc1cccc(N(C)c2cc(C)nc3ncnn23)c1
InChIKey: ULUXBLWNVJTVPR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 253.31, ALogP 2.51, HBA 5, HBD 0, PSA 46.32, QED 0.7
Compound (SMILES): O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1nnc(-c2cccs2)o1
InChIKey: VMFDELDXEKTVMY-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 383.84, ALogP 2.86, HBA 7, HBD 1, PSA 102.16, QED 0.73
Compound (SMILES): O=C(NCCc1ccccc1)c1cnn2c(C(F)F)cc(C3CC3)nc12
InChIKey: LUSANYAGICKOIC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 356.38, ALogP 3.52, HBA 4, HBD 1, PSA 59.29, QED 0.74
Compound (SMILES): CCc1ccc(NC(=O)C(S)=NC2CCCCC2)cc1
InChIKey: CAGPYNHFGUOVCO-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 290.43, ALogP 3.85, HBA 2, HBD 2, PSA 41.46, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCCC2)cc1
InChIKey: HOGRCZWRUZHKJR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.48, ALogP 3.58, HBA 6, HBD 0, PSA 86.95, QED 0.67
Compound (SMILES): O=C(CSc1nc[nH]n1)N1c2ccccc2Sc2ccccc21
InChIKey: ZYUVYTKCXIOVEZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.43, ALogP 3.73, HBA 5, HBD 1, PSA 61.88, QED 0.74
Compound (SMILES): CCC(=O)Nc1cccc(-c2nc3ccc(C)cc3o2)c1
InChIKey: MRSYUXNMQFDKGB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 280.33, ALogP 4.15, HBA 3, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): COc1ccccc1/C=C1\SC(=S)N(CC(=O)Nc2nnc(C)s2)C1=O
InChIKey: GAOKEHFOLXVWKZ-GHXNOFRVSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 406.51, ALogP 2.7, HBA 8, HBD 1, PSA 84.42, QED 0.6
Compound (SMILES): CC(=O)Oc1ccc(OC(C)=O)c(SCCCCCCl)c1
InChIKey: NTKFRGKTYIYURF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.83, ALogP 4.04, HBA 5, HBD 0, PSA 52.6, QED 0.24
Compound (SMILES): O=C(Nc1nnc(Cc2c[nH]c3ccccc23)s1)c1ccc(Cl)cc1Cl
InChIKey: DASWGSQDVRHWJN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 403.29, ALogP 5.17, HBA 4, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): Fc1ccc(-c2nc3nc4ccccc4nc3n2Cc2ccco2)cc1
InChIKey: OYFMPLLDEYKVOB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.35, ALogP 4.43, HBA 5, HBD 0, PSA 56.74, QED 0.49
Compound (SMILES): Cc1cccc(-n2cnc3cc(C(=O)N4CCc5ccccc54)ccc32)c1
InChIKey: OIPVVLYOWNHGHE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.43, ALogP 4.54, HBA 3, HBD 0, PSA 38.13, QED 0.53
Compound (SMILES): CCn1nnnc1SCC(=O)c1cc(Cl)ccc1OC
InChIKey: TZYGIVNMZZGHAH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.78, ALogP 2.33, HBA 7, HBD 0, PSA 69.9, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCC1
InChIKey: ALXPYDHLXBGYHF-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 388.45, ALogP 2.76, HBA 5, HBD 1, PSA 84.94, QED 0.87
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: XRZCOTUFNZMUBY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 399.45, ALogP 4.58, HBA 5, HBD 1, PSA 67.6, QED 0.54
Compound (SMILES): CC(C)c1ccc(N2C(=O)/C(=C/N(C)C)SC2=S)cc1
InChIKey: YMJFGYOKXBCJOT-LCYFTJDESA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 306.46, ALogP 3.58, HBA 4, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): CCN(CCO)C1CC(=O)N(c2ccccc2C)C1=O
InChIKey: YRLXVWOMVOBPBQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 276.34, ALogP 0.94, HBA 4, HBD 1, PSA 60.85, QED 0.81
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)NC1=S
InChIKey: XQSADVAZOQSCQV-DAXSKMNVSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 279.28, ALogP 0.99, HBA 5, HBD 2, PSA 95.71, QED 0.36
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)C2CCCc3c2[nH]c2ccc(Cl)cc32)CC1
InChIKey: FRSZNZNJHSDBGI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.89, ALogP 3.82, HBA 3, HBD 1, PSA 69.55, QED 0.7
Compound (SMILES): Clc1ccc(OCc2nc(-c3ccncc3)no2)c(Cl)c1
InChIKey: YMFULVYIDPAIIM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.15, ALogP 4.02, HBA 5, HBD 0, PSA 61.04, QED 0.73
Compound (SMILES): O=C(CSc1nnc(Nc2ccccc2)s1)NN1C(=O)NC2(CCCCC2)C1=O
InChIKey: FDQMSWBRSJYYJL-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 432.53, ALogP 2.66, HBA 8, HBD 3, PSA 116.32, QED 0.47
Compound (SMILES): CCCCCOc1ccc(CSCCN=C(S)Nc2ccccc2)cc1
InChIKey: HNLHVUNAGKSCKK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 388.6, ALogP 5.89, HBA 3, HBD 2, PSA 33.62, QED 0.22
Compound (SMILES): O=C(O)c1cccc(CN2C(=O)SC(Nc3cccc4ccccc34)C2=O)c1
InChIKey: LYXBWZYFSOUZHF-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 392.44, ALogP 4.17, HBA 5, HBD 2, PSA 86.71, QED 0.68
Compound (SMILES): Cc1ccc(-c2cn3nc(C)c(C)nc3n2)cc1
InChIKey: JRKPBJLGZNRQTH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 238.29, ALogP 2.72, HBA 4, HBD 0, PSA 43.08, QED 0.65
Compound (SMILES): Cc1cccc(C(=O)NC(=S)N2CCN(C(=S)NC(=O)c3cccc(C)c3)CC2)c1
InChIKey: WMYVFAFYLQGONS-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 440.59, ALogP 2.65, HBA 4, HBD 2, PSA 64.68, QED 0.7
Compound (SMILES): COC(=O)C1=C(N)Oc2cc(C)n(CC3CCCO3)c(=O)c2C1c1ccc(Cl)c(Cl)c1
InChIKey: XPIPDFULJQDUMT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 465.33, ALogP 3.51, HBA 7, HBD 1, PSA 92.78, QED 0.7
Compound (SMILES): COc1ccccc1C(=O)/C=C/c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIKey: NDKTXALMXZSVSV-ZRDIBKRKSA-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 366.42, ALogP 4.49, HBA 5, HBD 0, PSA 72.68, QED 0.33
Compound (SMILES): COc1ccc(N(C(=O)c2cccnc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: GLCBKSJNAVHJHM-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 368.41, ALogP 3.13, HBA 5, HBD 0, PSA 76.57, QED 0.69
Compound (SMILES): Nc1ccc(C(=O)Nc2ccc(OC(F)(F)C(F)F)c(NC(=O)c3ccc(N)cc3)c2)cc1
InChIKey: PPWCZJSLNZXLMH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 462.4, ALogP 4.59, HBA 5, HBD 4, PSA 119.47, QED 0.3
Compound (SMILES): CC(C)CC1(C(=O)O)NC(c2ccccc2O)C2C(=O)N(C(C)C)C(=O)C21
InChIKey: AHUNSMBXSCWDLT-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.44, ALogP 1.92, HBA 5, HBD 3, PSA 106.94, QED 0.68
Compound (SMILES): Cc1ccc(C)c(NP(=O)(Oc2ccccc2)Oc2ccccc2)c1
InChIKey: GMSMBWMTBLESFN-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 5471 nM (pChEMBL 5.260000228881836)
Descriptors: MW 353.36, ALogP 5.98, HBA 3, HBD 1, PSA 47.56, QED 0.55
Compound (SMILES): CCOC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
InChIKey: OFCNFZBNWYPQQP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 325.25, ALogP 3.18, HBA 6, HBD 0, PSA 69.63, QED 0.69
Compound (SMILES): Cc1ccc(-c2nc(N)c3c(-c4ccc(C)cc4)nn(C(C)(C)C)c3n2)cc1
InChIKey: VVXIRNXIBSOVMA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.49, ALogP 5.11, HBA 5, HBD 1, PSA 69.62, QED 0.53
Compound (SMILES): CC1Cc2ccccc2N1C(=O)C1CCCCN1S(=O)(=O)c1ccccc1
InChIKey: ZHCKRQZGJZNGMK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 384.5, ALogP 3.21, HBA 3, HBD 0, PSA 57.69, QED 0.82
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccc(Cl)cc1)N1C(=O)CCCC1=O
InChIKey: PNIBPPKZAFXEIM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Antagonists of the DOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID2133]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 401.81, ALogP 3.34, HBA 5, HBD 0, PSA 100.83, QED 0.43
Compound (SMILES): CN(C)CCCN(Cc1ccccc1)C(S)=Nc1cccc(C(F)(F)F)c1
InChIKey: RGERENBIMAVPHU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 395.49, ALogP 5.08, HBA 2, HBD 1, PSA 18.84, QED 0.4
Compound (SMILES): CNCCc1ccccn1.Cl
InChIKey: PIIWYFURBFSHKM-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 6018 nM (pChEMBL 5.21999979019165)
Descriptors: MW 136.2, ALogP 0.84, HBA 2, HBD 1, PSA 24.92, QED 0.67
Compound (SMILES): Cc1sc(NC(=O)c2cc3ccccc3oc2=O)c(C(=O)OC(C)C)c1-c1ccccc1
InChIKey: JMTYXXGQZNLMDY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 447.51, ALogP 5.65, HBA 6, HBD 1, PSA 85.61, QED 0.32
Compound (SMILES): O=c1c2c(-c3ccco3)csc2nc(SCc2cn3cccnc3n2)n1-c1ccccc1
InChIKey: INBZQYQWSCXYGF-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 457.54, ALogP 5.04, HBA 9, HBD 0, PSA 78.22, QED 0.27
Compound (SMILES): O=C(C1CCCCC1)N1CCC(c2nc(O)c3nnn(Cc4c(F)cccc4Cl)c3n2)CC1
InChIKey: BUHADGMKWIQVLH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 472.95, ALogP 4.05, HBA 7, HBD 1, PSA 97.03, QED 0.61
Compound (SMILES): Cc1nn2c(NCCOCCO)c3c(nc2c1-c1ccccc1)CCC3
InChIKey: BBWMHWADVWVUMF-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 1243 nM (pChEMBL 5.909999847412109)
Descriptors: MW 352.44, ALogP 2.61, HBA 6, HBD 2, PSA 71.68, QED 0.64
Compound (SMILES): Oc1nc2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: KAVIELWLXMKZMP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 258.71, ALogP 3.44, HBA 3, HBD 1, PSA 38.05, QED 0.76
Compound (SMILES): Cc1ccc(OCCNC(=O)c2ccccc2N)cc1
InChIKey: CCWSNWCMETVPDP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.33, ALogP 2.39, HBA 3, HBD 2, PSA 64.35, QED 0.65
Compound (SMILES): O=C(CSc1nnc(NC(=O)c2c(F)cccc2F)s1)Nc1ccc(F)cc1
InChIKey: QMJHBEVDMMYZCP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 424.43, ALogP 3.94, HBA 6, HBD 2, PSA 83.98, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)cc1
InChIKey: ZEXQVKNYOMLTFR-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 366.46, ALogP 3.71, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): O=C(Nc1cccnc1)c1cc(-c2ccc3c(c2)OCO3)on1
InChIKey: LZIBMYOOOXZTNN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.28, ALogP 2.72, HBA 6, HBD 1, PSA 86.48, QED 0.8
Compound (SMILES): N=C(NOC(=O)c1ccc(Cl)cc1)c1cc[nH]n1
InChIKey: RGPLDGKUKLSUNS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 264.67, ALogP 1.75, HBA 4, HBD 3, PSA 90.86, QED 0.44
Compound (SMILES): CCOC(=O)c1c(NC(=O)Cc2cccs2)sc2c1CCCC2
InChIKey: XWFPUACSRCJVRT-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.48, ALogP 4.05, HBA 5, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)CC1
InChIKey: IYGSYXFTZWWVSM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.92, ALogP 1.4, HBA 5, HBD 0, PSA 87.23, QED 0.7
Compound (SMILES): CC1SCCN1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: LRRGMCGQBIRCJD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.41, ALogP 2.92, HBA 3, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): Cc1cc(C)nc(OC(=O)c2ccc(Cl)cc2Cl)n1
InChIKey: MZTZZPPYNVNKOH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 297.14, ALogP 3.62, HBA 4, HBD 0, PSA 52.08, QED 0.79
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)CSc2ccccc2)c1C
InChIKey: UFNQKKXCYHZGQD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 317.41, ALogP 3.78, HBA 4, HBD 1, PSA 59.16, QED 0.5
Compound (SMILES): C=CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl
InChIKey: JCGYUZCLRYCMAZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.8, ALogP 1.7, HBA 7, HBD 0, PSA 71.05, QED 0.65
Compound (SMILES): O=C1/C(=C/Nc2nnc(Cc3ccccc3)s2)c2ccccc2C(=O)N1c1ccc(Cl)cn1
InChIKey: INXDNZODRNWTBE-XMHGGMMESA-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 473.95, ALogP 4.82, HBA 7, HBD 1, PSA 88.08, QED 0.33
Compound (SMILES): O=C(c1ccc2c3n(nc2c1)-c1ccc(Cl)cc1CO3)N1CCCCC1
InChIKey: OGDXGGGUDNDVAT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 367.84, ALogP 4.2, HBA 4, HBD 0, PSA 47.36, QED 0.65
Compound (SMILES): Cc1cc(C(=O)CSc2nn(-c3ccccc3)c(=S)s2)c(C)n1Cc1ccco1
InChIKey: MZEPDKBDMWFNHX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 441.6, ALogP 5.7, HBA 8, HBD 0, PSA 52.96, QED 0.21
Compound (SMILES): CC(C)(C)n1nnnc1C(c1ccc(C(F)(F)F)cc1)N(Cc1ccc(F)cc1)Cc1ccco1
InChIKey: YNHWSBATNPTUPW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 487.5, ALogP 5.97, HBA 6, HBD 0, PSA 59.98, QED 0.3
Compound (SMILES): NC(=O)c1ccc(C(F)(F)F)n(Cc2c(Cl)cccc2Cl)c1=O
InChIKey: VPDZXSVQZZYHLX-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 365.14, ALogP 3.32, HBA 3, HBD 1, PSA 65.09, QED 0.91
Compound (SMILES): CCCCn1c(=O)n(CC(=O)NCc2ccc(C)cc2)c(=O)c2c1nc(CO)n2CCC
InChIKey: LOIYLHFPBWBPMT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 441.53, ALogP 1.69, HBA 8, HBD 2, PSA 111.15, QED 0.5