lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccccc1)NCC12CC3CC(CC(C3)C1)C2
InChIKey: KIARHHCFUPPAMF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced YO-PRO-1 Iodide uptake measured every 30 secs for 1 hr by fluorescence assay
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 298.43, ALogP 3.7, HBA 1, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): Cc1c(Cl)cccc1NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O
InChIKey: KLMIMYLXHLHMLP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 343.79, ALogP 0.85, HBA 6, HBD 1, PSA 90.17, QED 0.89
Compound (SMILES): O=C(NCc1ccccn1)C(C(=O)c1cccc([N+](=O)[O-])c1)n1cc(Cl)ccc1=O
InChIKey: HJWQKCBCLUPBPS-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 426.82, ALogP 2.55, HBA 7, HBD 1, PSA 124.2, QED 0.27
Compound (SMILES): Nc1cc([N+](=O)[O-])ccc1N1C(=O)CCCC1=O
InChIKey: MOUNJABOHJYSJO-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 10767 nM (pChEMBL 4.96999979019165)
Descriptors: MW 249.23, ALogP 1.22, HBA 5, HBD 1, PSA 106.54, QED 0.37
Compound (SMILES): CC(=O)c1ccc(NC(=S)N2CCC(O)CC2)cc1
InChIKey: JMBIAMOAMJMMJD-UHFFFAOYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 278.38, ALogP 2.04, HBA 3, HBD 2, PSA 52.57, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CSc2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: OQNTXHAQGJXHRX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 476.63, ALogP 4.81, HBA 7, HBD 0, PSA 58.56, QED 0.29
Compound (SMILES): CC/C(NCCCn1ccnc1)=C1/C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O
InChIKey: MKHJHNKECNQLIP-WUKNDPDISA-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 397.44, ALogP 1.82, HBA 7, HBD 2, PSA 105.56, QED 0.4
Compound (SMILES): COc1ccccc1CCNC(=O)CCn1c(=O)c2cccn2c2ccc(F)cc21
InChIKey: DUUVPJBHVCZVPC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 407.45, ALogP 3.15, HBA 5, HBD 1, PSA 64.74, QED 0.51
Compound (SMILES): N#Cc1nc(-c2ccco2)oc1NCc1cccnc1
InChIKey: WYZNGXXNVPUPQM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 266.26, ALogP 2.81, HBA 6, HBD 1, PSA 87.88, QED 0.78
Compound (SMILES): O=C(NCc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: AUDGLKQDOUBWCS-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 5226 nM (pChEMBL 5.28000020980835)
Descriptors: MW 337.4, ALogP 3.07, HBA 4, HBD 2, PSA 71.09, QED 0.72
Compound (SMILES): COc1cccc(Nc2ncc3ncc(=O)n(C)c3n2)c1
InChIKey: VXTGJIZEYOHTOC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 283.29, ALogP 1.48, HBA 7, HBD 1, PSA 81.93, QED 0.78
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3ccc(Br)s3)n2)cc1
InChIKey: DCYZLTSBWTZACF-ONEGZZNKSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 437.34, ALogP 3.85, HBA 6, HBD 2, PSA 97.97, QED 0.59
Compound (SMILES): COc1ccc2c(c1)c1c(c(=O)n(-c3ccccc3C)c(=O)n1CC(=O)N1CCCC1)n2C
InChIKey: AEEVIUPXUOCIOT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 446.51, ALogP 2.58, HBA 7, HBD 0, PSA 78.47, QED 0.48
Compound (SMILES): Nc1ccccc1Nc1nc2ccccc2[nH]1
InChIKey: ZZDGNBWCSPZNRU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 224.27, ALogP 2.89, HBA 3, HBD 3, PSA 66.73, QED 0.59
Compound (SMILES): Cc1noc(C)c1COC(=O)c1ccc(N(C)C)cc1
InChIKey: KCXPSUQLGVGEGL-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 274.32, ALogP 2.71, HBA 5, HBD 0, PSA 55.57, QED 0.8
Compound (SMILES): CN(C)C(=O)c1cnc(Sc2ncc(C(F)(F)F)cc2Cl)n1C
InChIKey: QNFNBGUXAHKJSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 364.78, ALogP 3.34, HBA 5, HBD 0, PSA 51.02, QED 0.84
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCN(Cc2ccccc2)CC1
InChIKey: NXBGBOCNAAGNMF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.57, ALogP 2.43, HBA 4, HBD 0, PSA 60.93, QED 0.74
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1
InChIKey: JLXZRKZTIZHLLO-LFYBBSHMSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 472.55, ALogP 3.32, HBA 7, HBD 3, PSA 122.56, QED 0.35
Compound (SMILES): O=C(/C=C\Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1
InChIKey: VGPHLZDEWAMPLW-KAMYIIQDSA-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 380.43, ALogP 3.09, HBA 6, HBD 2, PSA 101.05, QED 0.48
Compound (SMILES): COc1ccccc1NC(=O)c1sc2nc(C)c(C(=O)Nc3ccc(C)cc3C)c(-c3ccccc3Cl)c2c1N
InChIKey: DCMDOWJEAVVHKI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 571.1, ALogP 7.64, HBA 6, HBD 3, PSA 106.34, QED 0.19
Compound (SMILES): CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: MZVIVYGGGKVAJN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 498.66, ALogP 4.19, HBA 9, HBD 2, PSA 101.8, QED 0.32
Compound (SMILES): CCOc1ccccc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: ZYSHEQHKVQKJEB-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 348.42, ALogP 1.71, HBA 4, HBD 2, PSA 98.49, QED 0.8
Compound (SMILES): CCOC(=O)CSc1nc2c(sc(=S)n2Cc2ccco2)c(=O)n1-c1ccc(F)cc1
InChIKey: FYPUICKUEYZVQO-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 477.56, ALogP 4.41, HBA 10, HBD 0, PSA 79.26, QED 0.17
Compound (SMILES): Cc1ccccc1Cn1c(Cc2ccccc2)nc2ccccc21
InChIKey: NKTBEUHGZIUDMY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 312.42, ALogP 4.98, HBA 2, HBD 0, PSA 17.82, QED 0.52
Compound (SMILES): O=C(CNC(=O)c1ccco1)NCC(=O)OCc1ccccc1Cl
InChIKey: YMKNWOFQZPRODT-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 350.76, ALogP 1.52, HBA 5, HBD 2, PSA 97.64, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cnc3cc([N+](=O)[O-])ccc32)c(C)c1C
InChIKey: BVXVZTYLPOXTMU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.38, ALogP 3.11, HBA 6, HBD 0, PSA 95.1, QED 0.54
Compound (SMILES): CCN(C(C)=O)N(CC)c1nc(Cl)nc(NC(C)C)n1
InChIKey: VWJBVELKWXSOTI-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 300.79, ALogP 1.96, HBA 6, HBD 1, PSA 74.25, QED 0.81
Compound (SMILES): O=C(Cc1c(F)cccc1Cl)NN=C(S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: NZMLAGKHTCXJPT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 494.96, ALogP 3.04, HBA 6, HBD 4, PSA 125.44, QED 0.17
Compound (SMILES): O=C(NCc1ccccn1)C(=O)NCc1ccccn1
InChIKey: LEOKXFSXIOEQEE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 270.29, ALogP 0.41, HBA 4, HBD 2, PSA 83.98, QED 0.79
Compound (SMILES): CCNc1nc(OC)nc(SCC(N)=O)n1
InChIKey: MSWVWYZPJLLYMN-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 243.29, ALogP -0.11, HBA 7, HBD 2, PSA 103.02, QED 0.67
Compound (SMILES): CCn1cc(C(=O)NCc2ccc(C)o2)c2cc(OC)c(OC)cc2c1=O
InChIKey: MDHMZEZCBKFFFI-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 370.41, ALogP 2.87, HBA 6, HBD 1, PSA 82.7, QED 0.72
Compound (SMILES): COC(=O)c1cc2sc(Cl)cc2n1CC(=O)Nc1cc(C)cc(C)c1
InChIKey: GSRKHQRPTROCBL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.87, ALogP 4.4, HBA 5, HBD 1, PSA 60.33, QED 0.69
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCCC2C(=O)Nc2ccc(-n3cnnn3)cc2)cc1
InChIKey: MTUMMMKQUSCMQL-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 419.49, ALogP 3.42, HBA 6, HBD 2, PSA 105.04, QED 0.66
Compound (SMILES): CC(=O)c1ccccc1OCC(O)CNC1CCCC1.Cl
InChIKey: UBAWPGHBAPFUMZ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.36, ALogP 2.16, HBA 4, HBD 2, PSA 58.56, QED 0.75
Compound (SMILES): CCN(CC)C(=O)c1c(NC(=O)c2ccccc2)sc(C)c1C
InChIKey: XARJLASQFUDACG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 330.45, ALogP 4.1, HBA 3, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): Cc1cccc(NC(=O)C2CCCN2/C=C/C(=O)C(F)(F)F)c1C
InChIKey: ILQPUJVCEZGAKT-CSKARUKUSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 340.35, ALogP 3.35, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): Cc1cc(N2CCCC2=O)ccc1S(=O)(=O)N1CCOCC1
InChIKey: ZBJUXETXBHTWQR-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 324.4, ALogP 1.14, HBA 4, HBD 0, PSA 66.92, QED 0.84
Compound (SMILES): COc1ccc(OCC(O)Cn2cnc(-c3ccc(Br)cc3)c2)cc1
InChIKey: BUQNIPORAYYNIA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.28, ALogP 3.76, HBA 5, HBD 1, PSA 56.51, QED 0.65
Compound (SMILES): CCCNC(=O)c1nnsc1[S+]([O-])c1ccc(Cl)cc1
InChIKey: IMGYOYYSVFOHNT-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 329.83, ALogP 2.5, HBA 5, HBD 1, PSA 77.94, QED 0.85
Compound (SMILES): O=C1c2cccnc2C(=O)N1c1cccc(-c2nc3ccccc3o2)c1
InChIKey: DJJHOAXPBRBBGN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.33, ALogP 3.69, HBA 5, HBD 0, PSA 76.3, QED 0.52
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1
InChIKey: KMOUVLZOJLLOTQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 473.55, ALogP 2.29, HBA 7, HBD 1, PSA 97.41, QED 0.71
Compound (SMILES): CCCCOc1ccc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1
InChIKey: OGTOICMALZNHNS-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 378.47, ALogP 5.03, HBA 4, HBD 0, PSA 55.57, QED 0.56
Compound (SMILES): CCOC(=O)C1CCCN(Cc2ccc(OC)cc2OC)C1
InChIKey: MKUXDNAHOKXDJI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.39, ALogP 2.48, HBA 5, HBD 0, PSA 48, QED 0.76
Compound (SMILES): CCCC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)c(OC)c1
InChIKey: AESKMDBDTUSFJT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.39, ALogP 4.43, HBA 4, HBD 2, PSA 80.57, QED 0.69
Compound (SMILES): COc1ccc2c(c1)cc1n2CCN=C1NN.Cl.O
InChIKey: DVRXJQBDJGDWMU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 230.27, ALogP 0.87, HBA 5, HBD 2, PSA 64.57, QED 0.56
Compound (SMILES): COc1ccc2cc(CN(CC3CCCO3)C(=O)Nc3ccccc3)c(O)nc2c1
InChIKey: FVSKBWJEZLQZIT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.47, ALogP 4.16, HBA 5, HBD 2, PSA 83.92, QED 0.64
Compound (SMILES): Cn1cc(CN2CCC(C(O)c3cccs3)CC2)c(-c2ccccc2F)n1
InChIKey: NFMACMBOKQJQBF-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.51, ALogP 4.23, HBA 5, HBD 1, PSA 41.29, QED 0.71
Compound (SMILES): COc1ccccc1N=C(S)NN=C(S)Nc1ccc(OC(F)F)cc1
InChIKey: SVVJBTWIFIZHRO-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 398.46, ALogP 4.12, HBA 4, HBD 4, PSA 67.24, QED 0.26
Compound (SMILES): CCOc1ccc(CNC(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)cc1
InChIKey: SNRKWXTULXINFF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 427.53, ALogP 2.39, HBA 8, HBD 1, PSA 88.83, QED 0.65
Compound (SMILES): CCOC(=O)CSc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1[N+](=O)[O-]
InChIKey: IVWIZWPEQQZJRX-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 416.52, ALogP 3.2, HBA 7, HBD 0, PSA 106.82, QED 0.28
Compound (SMILES): O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccc(F)c(F)c2)CC1
InChIKey: RDXWMQIFYQLTFP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.38, ALogP 3.47, HBA 4, HBD 0, PSA 55.84, QED 0.76
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(O)cc3)C2=O)cc1
InChIKey: OERXBCCROVVZJG-AQTBWJFISA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 428.54, ALogP 4.02, HBA 6, HBD 2, PSA 78.87, QED 0.39
Compound (SMILES): O=C(Nc1nc(-c2cccs2)c(C(=O)C(F)(F)F)s1)c1ccco1
InChIKey: KHVKQZSLVQUNEX-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 372.35, ALogP 4.46, HBA 6, HBD 1, PSA 72.2, QED 0.69
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2c3ccccc3Oc3ccccc32)cc1
InChIKey: WGENGIQLLVQPAA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 436.53, ALogP 4.59, HBA 4, HBD 1, PSA 75.71, QED 0.61
Compound (SMILES): Cc1cc[n+](C(C)C(=O)c2ccc(-c3ccccc3)cc2)cc1.[Br-]
InChIKey: NHXZUHRIGCSISN-UHFFFAOYSA-M
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.4, ALogP 4.39, HBA 1, HBD 0, PSA 20.95, QED 0.52
Compound (SMILES): O=C1CCN(S(=O)(=O)c2ccc(Br)cc2)CCN1
InChIKey: SXRIODJVOSFHTK-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 333.21, ALogP 0.96, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): CCOC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)OCC
InChIKey: KPHZCCHGIBQUGN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 435.32, ALogP 4.26, HBA 5, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): Cc1ccc(-n2c(SCc3ccc(C#N)cc3)nnc2-c2ccccn2)cc1
InChIKey: PEBPKYCXIFSNSV-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 383.48, ALogP 4.8, HBA 6, HBD 0, PSA 67.39, QED 0.46
Compound (SMILES): Cc1c(C)n(C)c2ccc(C(=O)NCCN3CCOCC3)cc12
InChIKey: UWLPQNJGJZOUIX-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.42, ALogP 1.86, HBA 4, HBD 1, PSA 46.5, QED 0.94
Compound (SMILES): O=C(Nc1cc(Sc2nc3ccccc3s2)cc([N+](=O)[O-])c1)c1ccccc1F
InChIKey: VSIRHCUECHYOBG-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 425.47, ALogP 5.75, HBA 6, HBD 1, PSA 85.13, QED 0.33
Compound (SMILES): CC(C)(C)SCCNS(=O)(=O)c1ccc(F)cc1
InChIKey: ICJTYTMLPPEBMG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.41, ALogP 2.64, HBA 3, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)C1c1ccccc1[N+](=O)[O-]
InChIKey: LKPMFOLFVGUQPA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.32, ALogP 2.79, HBA 6, HBD 2, PSA 120.98, QED 0.64
Compound (SMILES): CCOc1ccccc1NC(=O)c1cn(C2CCCC2)c(=O)c2c1c1ccccc1n2C
InChIKey: JKMCRAHOEOFPHE-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 429.52, ALogP 5.26, HBA 5, HBD 1, PSA 65.26, QED 0.47
Compound (SMILES): Cn1c(=O)cc(SCC(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)c2ccccc21
InChIKey: CWNOPQWRUHLMSQ-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 468.6, ALogP 3.1, HBA 6, HBD 1, PSA 57.58, QED 0.41
Compound (SMILES): CCC(CC)NC(=O)c1cccc([N+](=O)[O-])c1C
InChIKey: RTHBMQFEVLITIG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 250.3, ALogP 2.82, HBA 3, HBD 1, PSA 72.24, QED 0.64
Compound (SMILES): CC(C)Oc1ccc(C2CC(=O)N(c3cccc(Br)c3)C2=O)cc1
InChIKey: AKSNMJAVTYUDRO-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 388.26, ALogP 4.28, HBA 3, HBD 0, PSA 46.61, QED 0.73
Compound (SMILES): Cc1nn(C)c(C)c1CN(C)S(=O)(=O)c1ccc(F)cc1
InChIKey: MGCBXJBYTSHXQT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 311.38, ALogP 2, HBA 4, HBD 0, PSA 55.2, QED 0.87
Compound (SMILES): C=C1c2cc(C)ccc2NC(=O)N1c1ccccc1
InChIKey: LQONTBXCWPVGHE-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 250.3, ALogP 4.02, HBA 1, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): COc1ccc(C(c2nnnn2C(C)(C)C)N2CCN(c3nc4ccccc4s3)CC2)cc1
InChIKey: VGVXXSYVNWDTIJ-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 463.61, ALogP 3.96, HBA 9, HBD 0, PSA 72.2, QED 0.44
Compound (SMILES): CC(CNC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21)c1ccccc1
InChIKey: PYAJFHKUKGCTTG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 453.61, ALogP 4.13, HBA 4, HBD 1, PSA 71.41, QED 0.58
Compound (SMILES): Cc1cccc(NC(=O)CCS(=O)(=O)c2ccccc2)n1
InChIKey: VIIPBNHBAJJNNE-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 304.37, ALogP 2.19, HBA 4, HBD 1, PSA 76.13, QED 0.92
Compound (SMILES): CCOCCCNC(=O)C(c1ccc(Cl)cc1)N1CCN(c2ccccc2)CC1
InChIKey: GQRKQWYCEHKDNS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 415.97, ALogP 3.75, HBA 4, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): CCOC(=O)CC(C#N)c1cn(C)c2ccccc12
InChIKey: ODNFBOOJZNALCL-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 256.3, ALogP 2.74, HBA 4, HBD 0, PSA 55.02, QED 0.79
Compound (SMILES): CC1CCCN(S(=O)(=O)c2csc(C(N)=O)c2)C1
InChIKey: RUALYWBYJJIEHW-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 288.39, ALogP 1.27, HBA 4, HBD 1, PSA 80.47, QED 0.91
Compound (SMILES): COc1ccc(C(=O)N2CCCC(c3nc(-c4cccs4)no3)C2)cc1
InChIKey: KHQSNMAKMCKHIA-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 369.45, ALogP 3.83, HBA 6, HBD 0, PSA 68.46, QED 0.7
Compound (SMILES): COc1ccc(C(=O)NCc2ccc3c(c2)CCN3C(=O)c2ccc(C)cc2)cc1
InChIKey: FFDYODKJDUGPLF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 400.48, ALogP 4.14, HBA 3, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): O=C(NCc1cccc(Cl)c1)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12
InChIKey: WNOYJMSUTXSYGD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 407.9, ALogP 2.88, HBA 5, HBD 1, PSA 78.84, QED 0.85
Compound (SMILES): Cc1c(NP(=S)(C(C)(C)C)C(C)(C)C)c(=O)n(-c2ccccc2)n1C
InChIKey: NQYVQUQQSNQATP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 379.51, ALogP 4.89, HBA 4, HBD 1, PSA 38.96, QED 0.77
Compound (SMILES): CCCNCC1C(Oc2ccc(Cl)cc2)C(=O)N1c1ccccc1C
InChIKey: ABNYDHIRIZXQEN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.87, ALogP 3.81, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): CCN=C(S)N1CCN(c2ccccn2)CC1
InChIKey: YZBHDGLNWDZTRM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 250.37, ALogP 1.51, HBA 3, HBD 1, PSA 31.73, QED 0.49
Compound (SMILES): O=C(O)c1ccccc1C(=O)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIKey: SLYOLNWBFPMYGL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.31, ALogP 3.84, HBA 4, HBD 2, PSA 84.22, QED 0.73
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2O)o1)N1CCCCC1
InChIKey: ATSAAFXONHKPNI-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 319.39, ALogP 2.55, HBA 6, HBD 1, PSA 79.46, QED 0.87
Compound (SMILES): CCCOc1ccc(N2CC(C(=O)Nc3ccccc3C(=O)NC)CC2=O)cc1
InChIKey: KFRYSJGZOQZNAQ-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 395.46, ALogP 2.83, HBA 4, HBD 2, PSA 87.74, QED 0.75
Compound (SMILES): COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(OC)c1OC
InChIKey: LJWSQZLBPXRAKP-DHDCSXOGSA-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 396.4, ALogP 2.69, HBA 6, HBD 1, PSA 94.17, QED 0.62
Compound (SMILES): O=C1CC2c3ccccc3C1C1C(=O)N(Cc3ccccc3)C(=O)C21
InChIKey: HANGWELBRLMRKY-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 331.37, ALogP 2.64, HBA 3, HBD 0, PSA 54.45, QED 0.8
Compound (SMILES): COc1cc(C(=O)Nc2scc(-c3ccc(C)cc3)c2C(=O)O)cc(OC)c1OC
InChIKey: KYAWUDLEPXHMHZ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 427.48, ALogP 4.7, HBA 6, HBD 2, PSA 94.09, QED 0.57
Compound (SMILES): CC1=CC(=O)[C@@H]2C[C@H]1C2(C)C
InChIKey: DCSCXTJOXBUFGB-SFYZADRCSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 150.22, ALogP 2.18, HBA 1, HBD 0, PSA 17.07, QED 0.52
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2ccc(Br)o2)CC1
InChIKey: LBOIZAZNPNCZBX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 428.31, ALogP 2.38, HBA 5, HBD 1, PSA 82.86, QED 0.81
Compound (SMILES): O=C(O)c1ccc(COc2cccc(CO)c2)cc1
InChIKey: AJOFOZOEOPKGBT-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 258.27, ALogP 2.46, HBA 3, HBD 2, PSA 66.76, QED 0.86
Compound (SMILES): COc1cccc(NC(=O)C2C(c3ccccc3)C2(Cl)Cl)c1
InChIKey: QMVSIWSXZWDYER-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 336.22, ALogP 4.22, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): C=CCOC(=O)C1=C[C@@H](c2ccc(Br)cc2)[C@H](CCCO)[C@@H](OCC)O1
InChIKey: JHFAUQKVWXNDDP-ZWOKBUDYSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 425.32, ALogP 3.93, HBA 5, HBD 1, PSA 64.99, QED 0.48
Compound (SMILES): COc1ccc(C(=O)NCCSc2ccc(C)cc2)cc1
InChIKey: KRDPGDSDZDZGAF-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 301.41, ALogP 3.53, HBA 3, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): O=C1C=CN(C(=O)Oc2ccccc2)CC1
InChIKey: OYRIHLXFAFGKJM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 217.22, ALogP 1.97, HBA 3, HBD 0, PSA 46.61, QED 0.72
Compound (SMILES): COc1ccccc1N=C(S)NNC(=O)c1ccc(Cl)cc1Cl
InChIKey: XPVZHELBNLUZEF-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 370.26, ALogP 3.85, HBA 3, HBD 3, PSA 62.72, QED 0.33
Compound (SMILES): CCOc1cc(NC(=O)C2CC2)c(OCC)cc1N=C(S)NCc1ccco1
InChIKey: VOGDODALYLQABL-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 403.5, ALogP 4.13, HBA 5, HBD 3, PSA 85.09, QED 0.33
Compound (SMILES): CCOC(=O)c1oc2cc(O)ccc2c(=O)c1-c1ccccc1OC
InChIKey: RQGFJUMWWJJAQZ-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki > 66700 nM (pChEMBL 4.176000118255615)
Descriptors: MW 340.33, ALogP 3.35, HBA 6, HBD 1, PSA 85.97, QED 0.73