lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(NC(=O)Nc2ccccc2C(F)(F)F)sc2nc3n(c(=O)c12)CCC(C)CC3
InChIKey: DLNGOISIGNMGBM-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 450.49, ALogP 5.4, HBA 5, HBD 2, PSA 76.02, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=O)N2Cc2cccnc2)cc1
InChIKey: QMMCMDUIJUSNCN-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 430.46, ALogP 3.46, HBA 5, HBD 1, PSA 91.84, QED 0.58
Compound (SMILES): Cc1ccc(OCCN2CCCCCC2)c(C)c1
InChIKey: RGFYJSRWEQLPSS-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 247.38, ALogP 3.56, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Cc1c(C)c2ccc(OCC(=O)Nc3cccnc3)c(C)c2oc1=O
InChIKey: OYEJJFKIQJOAKP-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 338.36, ALogP 3.13, HBA 5, HBD 1, PSA 81.43, QED 0.74
Compound (SMILES): CCCCN1CN=C(Nc2nc3ccccc3o2)NC1
InChIKey: QJGHLOCOGMCHIH-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 273.34, ALogP 2.22, HBA 6, HBD 2, PSA 65.69, QED 0.89
Compound (SMILES): CC1Cc2ccccc2N1S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1
InChIKey: HAKNNTKWLQBGGH-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 400.49, ALogP 2.93, HBA 6, HBD 1, PSA 92.26, QED 0.68
Compound (SMILES): CC1CCCN(S(=O)(=O)c2ccc(Br)s2)C1
InChIKey: OPUFOLPIZQHECB-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 324.27, ALogP 2.93, HBA 3, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)NCCCN(CC)Cc3ccccc3)ccc21
InChIKey: ZGPAXPPCONQLSQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 429.59, ALogP 3.18, HBA 4, HBD 1, PSA 69.72, QED 0.59
Compound (SMILES): Cc1nn(C(C)(C)C)c(OC(=O)C(C)C)c1S(=O)(=O)c1ccccc1
InChIKey: CUTUDFULJIHPHR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 364.47, ALogP 3.34, HBA 6, HBD 0, PSA 78.26, QED 0.78
Compound (SMILES): CCn1c(SCC(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)nc2ccccc2c1=O
InChIKey: JGXWCZGVBQHYSS-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 457.6, ALogP 1.84, HBA 7, HBD 1, PSA 101.53, QED 0.52
Compound (SMILES): O=C1C(Cl)=C(N2CCN(c3ncccn3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: MCXDUIDMMNEJJE-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 438.7, ALogP 2.93, HBA 6, HBD 0, PSA 69.64, QED 0.69
Compound (SMILES): Cc1cc(C(=O)N2CCOCC2)c(C)o1
InChIKey: KXYUUEHXDTZTCL-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 209.24, ALogP 1.37, HBA 3, HBD 0, PSA 42.68, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(CC(C)O)C2c2cccc(F)c2)cc1
InChIKey: PRORNODJXXZFHF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.39, ALogP 3.09, HBA 4, HBD 2, PSA 77.84, QED 0.79
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)C1CCCC1
InChIKey: YYCPWDKNMUVBLV-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 279.38, ALogP 4.08, HBA 1, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CSc1nc2ncccc2o1
InChIKey: JQRADACGNNTWED-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 333.8, ALogP 3.92, HBA 5, HBD 1, PSA 68.02, QED 0.73
Compound (SMILES): NC(=O)c1ccsc1NC(=O)COC(=O)c1ccccc1NCc1ccco1
InChIKey: NOOHWBNBVKOPGW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 399.43, ALogP 2.85, HBA 7, HBD 3, PSA 123.66, QED 0.5
Compound (SMILES): CC(=O)Oc1ccc(-c2cccc(C(=O)NCC(=O)O)c2)cc1
InChIKey: LLLCDAFKOGLFGA-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.31, ALogP 2.09, HBA 4, HBD 2, PSA 92.7, QED 0.65
Compound (SMILES): Nc1cc(Cl)cc(Cl)c1
InChIKey: UQRLKWGPEVNVHT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 162.02, ALogP 2.58, HBA 1, HBD 1, PSA 26.02, QED 0.58
Compound (SMILES): COc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccc(OC)c(OC)c2)cc1
InChIKey: VAGMOVAMBTYREN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 485.54, ALogP 4.6, HBA 6, HBD 2, PSA 96.91, QED 0.38
Compound (SMILES): COc1ccc(C)cc1NC(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIKey: YCGJFIWFNGHVKJ-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 317.38, ALogP 3.06, HBA 4, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): CC(C)c1ccccc1NS(=O)(=O)N(C)C
InChIKey: HDYXVSVMSCXAJP-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 242.34, ALogP 2.03, HBA 2, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): COc1ccc(-c2c(NC(=O)c3ccco3)oc3c(C)cccc3c2=O)cc1
InChIKey: JNECGYVCWQMLAS-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 375.38, ALogP 4.62, HBA 5, HBD 1, PSA 81.68, QED 0.56
Compound (SMILES): CC1CCN(C(=O)CSc2nc(O)c3c[nH]nc3n2)CC1
InChIKey: FHKSCSVONFGGPH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 307.38, ALogP 1.41, HBA 6, HBD 2, PSA 95, QED 0.66
Compound (SMILES): Cc1noc(C)c1COC(=O)c1cc(O)nc2ccccc12
InChIKey: GSYDZTQOXJWLIB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.3, ALogP 2.9, HBA 6, HBD 1, PSA 85.45, QED 0.75
Compound (SMILES): O=C1C=CC=CC1=C1c2cc(O)c(O)cc2Oc2cc(O)c(O)cc21
InChIKey: KQHWRFPXTWPBDQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 336.3, ALogP 3.11, HBA 6, HBD 4, PSA 107.22, QED 0.37
Compound (SMILES): Cc1cc(NC(=O)CCC(=O)N(c2ccc(F)cc2)C2(C(=O)NC3CCCCC3)CCCC2)no1
InChIKey: YHJYORBLQQKRCN-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 484.57, ALogP 4.64, HBA 5, HBD 2, PSA 104.54, QED 0.57
Compound (SMILES): Cc1sc2nc(CN3CCN(S(=O)(=O)c4cccc5nonc45)CC3)nc(O)c2c1C
InChIKey: ZOMFWZIRMNGFKH-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 460.54, ALogP 2.06, HBA 10, HBD 1, PSA 125.55, QED 0.49
Compound (SMILES): COc1ccc(Cl)cc1-c1nnc(S)n1Cc1ccccc1
InChIKey: NOOQIZVANABYFI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 331.83, ALogP 3.94, HBA 5, HBD 1, PSA 39.94, QED 0.74
Compound (SMILES): O=C(Cn1c(-c2cncs2)nc2ccccc21)NCc1ccccc1
InChIKey: OIEAJDFJNDJIFT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 348.43, ALogP 3.48, HBA 5, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): O=C(c1ccc(F)cc1F)N1CCN(c2ncccn2)CC1
InChIKey: YGBHBIDIIIDBRL-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 304.3, ALogP 1.72, HBA 4, HBD 0, PSA 49.33, QED 0.85
Compound (SMILES): COc1cccc(Cn2c(=O)n(-c3cc(C)cc(C)c3)c(=O)c3oc4ccccc4c32)c1
InChIKey: IZMKHHVAXKUOGS-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 426.47, ALogP 4.57, HBA 6, HBD 0, PSA 66.37, QED 0.42
Compound (SMILES): CN(C)Cc1cc(C(C)(C)C)cc(CNC2CCCCC2)c1O
InChIKey: PRTJCGANEKRDJW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 318.51, ALogP 4.17, HBA 3, HBD 2, PSA 35.5, QED 0.85
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(NS(C)(=O)=O)cc1
InChIKey: AANQOFIRUXFHTC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 334.46, ALogP 1.87, HBA 4, HBD 1, PSA 83.55, QED 0.79
Compound (SMILES): O=C(O)CCc1nn2c3ccccc3n(Cc3ccccc3)c2nc1=O
InChIKey: ZBYCXZYQHUYERO-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 348.36, ALogP 2.11, HBA 6, HBD 1, PSA 89.49, QED 0.6
Compound (SMILES): COc1cccc(/C=C(\C#N)c2nc3cc(C)ccc3[nH]2)c1OCC(=O)O
InChIKey: FFIUUVUBHGPAKF-NTEUORMPSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 363.37, ALogP 3.41, HBA 5, HBD 2, PSA 108.23, QED 0.65
Compound (SMILES): O=C(Nc1nnc(S(=O)(=O)N2CCCCCC2)s1)c1ccccc1Cl
InChIKey: GLCYZPLMCFAEIQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 400.91, ALogP 3.01, HBA 6, HBD 1, PSA 92.26, QED 0.8
Compound (SMILES): Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccc1Cl)=NC2
InChIKey: BUTCFAZTKZDYCN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.67, ALogP 4.34, HBA 4, HBD 0, PSA 43.07, QED 0.62
Compound (SMILES): Nc1ccc(S(=O)(=O)O)cn1
InChIKey: YXFLGKSXYWHALA-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 174.18, ALogP -0.09, HBA 4, HBD 2, PSA 93.28, QED 0.58
Compound (SMILES): COc1ccc(C(=O)N/C(=C\c2cccc3ccccc23)C(=O)N2CCN(C)CC2)cc1OC
InChIKey: ZWFWXBHRLBLAFX-QJOMJCCJSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 459.55, ALogP 3.4, HBA 5, HBD 1, PSA 71.11, QED 0.57
Compound (SMILES): Cc1ccccc1OCCNc1cc(N2CCN(CCO)CC2)ccc1[N+](=O)[O-]
InChIKey: HLGGOSPQKXWACV-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 400.48, ALogP 2.51, HBA 7, HBD 2, PSA 91.11, QED 0.38
Compound (SMILES): CCc1ccccc1NC(=O)Nc1cc(C(=O)NCc2ccccc2OC)ccc1N1CCCC1
InChIKey: MHIPNFMOTXVMIL-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 472.59, ALogP 5.43, HBA 4, HBD 3, PSA 82.7, QED 0.41
Compound (SMILES): CC(NC(=O)CSc1nnc(-c2ccccc2Cl)[nH]1)c1nc2ccccc2n1C
InChIKey: LGDDMLCDEBUKOR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 426.93, ALogP 3.98, HBA 6, HBD 2, PSA 88.49, QED 0.46
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C1CCCN(C(=O)c2cnn(-c3ccc(F)cc3)c2-n2cccc2)C1
InChIKey: ZTRHAMLQQRHHGK-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 505.98, ALogP 4.62, HBA 5, HBD 1, PSA 72.16, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)c2ccc(Br)s2)cc1
InChIKey: SRFUCLFMWNXHQL-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 370.29, ALogP 4.44, HBA 4, HBD 1, PSA 46.17, QED 0.63
Compound (SMILES): Cn1c(CCNC(=O)c2ccco2)nc2cc(NC(=O)c3ccco3)ccc21
InChIKey: DXUVYXAVOLLDCZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 378.39, ALogP 2.98, HBA 6, HBD 2, PSA 102.3, QED 0.54
Compound (SMILES): NNC(=O)c1nn(-c2ccc(Cl)cc2)ccc1=O
InChIKey: VOJOOOJLMCKSPM-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 264.67, ALogP 0.49, HBA 5, HBD 2, PSA 90.01, QED 0.47
Compound (SMILES): CSc1ccccc1NC(=O)c1noc(C)c1[N+](=O)[O-]
InChIKey: BJCVXQDOTINHPZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 293.3, ALogP 2.87, HBA 6, HBD 1, PSA 98.27, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(c2cccnc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
InChIKey: IINWJFAHZBOVJC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 488.55, ALogP 2.58, HBA 7, HBD 2, PSA 142.61, QED 0.52
Compound (SMILES): Nc1[nH]cnc2nc(SCCN3CCCCC3)nc1-2
InChIKey: BDZSCAJEZBGNHK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 278.38, ALogP 1.46, HBA 6, HBD 2, PSA 83.72, QED 0.82
Compound (SMILES): CCC(C)Oc1cccc(OCCCCN2C(=O)NC(C)(C)C2=O)c1
InChIKey: MBDXQBDAZGJIOA-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 348.44, ALogP 3.35, HBA 4, HBD 1, PSA 67.87, QED 0.55
Compound (SMILES): CCOC(=O)CSc1nc(C)nc2c1sc1nc(C)c(C(C)=O)c(-c3ccc(OC)cc3)c12
InChIKey: VFVUFHZDFBVEPM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 481.6, ALogP 5.39, HBA 9, HBD 0, PSA 91.27, QED 0.15
Compound (SMILES): O=C(/C=C\Nc1ccc2c(c1)OCO2)c1cccs1
InChIKey: XUZKALFVNNMUEJ-WAYWQWQTSA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 273.31, ALogP 3.29, HBA 5, HBD 1, PSA 47.56, QED 0.69
Compound (SMILES): Cc1cc(C)nc(Sc2c(C)n[nH]c2C)n1
InChIKey: MQWJSMDNKNPJGH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 234.33, ALogP 2.58, HBA 4, HBD 1, PSA 54.46, QED 0.81
Compound (SMILES): COc1ccc(C)cc1N(CC(=O)N1CCCCCC1)S(C)(=O)=O
InChIKey: LOULQVMAFGWGCH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 354.47, ALogP 2.17, HBA 4, HBD 0, PSA 66.92, QED 0.81
Compound (SMILES): Cc1cc(C)n(-c2cc(-c3ccccc3)nc(C)n2)n1
InChIKey: AWDUQJNPFOLYTC-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 264.33, ALogP 3.25, HBA 4, HBD 0, PSA 43.6, QED 0.71
Compound (SMILES): S=C(NCc1cccs1)Nc1ccccc1Cl
InChIKey: XHQCHKXLTVHDAN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 282.82, ALogP 3.89, HBA 2, HBD 2, PSA 24.06, QED 0.84
Compound (SMILES): O=c1c(Cl)c(O)c2cccc3c4ccccc4n1c23
InChIKey: AKAADVKZLLNTSP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 269.69, ALogP 3.4, HBA 3, HBD 1, PSA 41.71, QED 0.53
Compound (SMILES): CC(C)CNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: WZISJLHVESMKJT-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 418.52, ALogP 2.96, HBA 5, HBD 2, PSA 93.73, QED 0.69
Compound (SMILES): Cc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: YIFJRAODCKQRNW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 457.51, ALogP 2.84, HBA 7, HBD 1, PSA 110.97, QED 0.58
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccc(Br)o1
InChIKey: QNVURQADUUTPFY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 306.12, ALogP 3.17, HBA 3, HBD 2, PSA 70.92, QED 0.76
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)Cc3ccccc3)scc12
InChIKey: LMFAWYJNWHEJTH-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: PUBCHEM_BIOASSAY: Assay for Inhibitors of the fibrillation of the Beta-Amyloid Protein Fragment, A-beta 1-42. (Class of assay: confirmatory) [Related pubchem assays: 1460, 1468 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 463.52, ALogP 3.81, HBA 8, HBD 1, PSA 99.52, QED 0.42
Compound (SMILES): C=CCn1c(N)c(C(=O)NCC2CCCO2)sc1=S
InChIKey: LBMHYUPARPBHQJ-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 299.42, ALogP 1.96, HBA 6, HBD 2, PSA 69.28, QED 0.64
Compound (SMILES): COC(=O)c1oc2c(c1C)C1(CCC2)SCCS1
InChIKey: RKYQEGBHYNXNKE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.4, ALogP 3.34, HBA 5, HBD 0, PSA 39.44, QED 0.74
Compound (SMILES): CCN1CCN(C(=S)c2ccc(OCC(=O)NCc3ccccc3)cc2)CC1
InChIKey: IFUYIHTXPMRRFI-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 397.54, ALogP 2.69, HBA 4, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)CNS(=O)(=O)c1cccc(C#N)c1
InChIKey: LIADCRCCFFNTHM-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 467.48, ALogP 0.8, HBA 11, HBD 2, PSA 174.88, QED 0.42
Compound (SMILES): CC(C)C(OC(=O)c1cccs1)C(=O)NCCc1ccccc1
InChIKey: PNFBJTJJSUTEJT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 331.44, ALogP 3.29, HBA 4, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): CCn1cc(S(=O)(=O)c2cc(C)cc(C)c2)c(=O)c2cc(F)c(N3CCCC3)cc21
InChIKey: RVEROTWHDXTPIY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 428.53, ALogP 4.21, HBA 5, HBD 0, PSA 59.38, QED 0.62
Compound (SMILES): CCCN1CCC2(CC1)NC(CO)(CO)CO2
InChIKey: RLQMJJFKXOXZRT-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 244.33, ALogP -0.47, HBA 5, HBD 3, PSA 64.96, QED 0.62
Compound (SMILES): COC(=O)c1ccc(C2NC(C(=O)O)CS2)cc1
InChIKey: ASAYCBZOZLTZEN-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 267.31, ALogP 1.26, HBA 5, HBD 2, PSA 75.63, QED 0.8
Compound (SMILES): COC(=O)CNc1nc(OC)nc(N(C)C)n1
InChIKey: ZNMIPVGPQIFKMI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 241.25, ALogP -0.47, HBA 8, HBD 1, PSA 89.47, QED 0.69
Compound (SMILES): O=C(c1ccc(Br)s1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: YUXOQMOFSAGSCF-QPJJXVBHSA-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 391.33, ALogP 3.98, HBA 3, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)cc1
InChIKey: CCRNXULVNNLQAN-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 321.33, ALogP 3.77, HBA 4, HBD 1, PSA 68.54, QED 0.73
Compound (SMILES): O=C(NCC(O)CO)c1csc(Nc2cccc3ccccc23)n1
InChIKey: QUAZXIRXNVPLNT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 343.41, ALogP 2.12, HBA 6, HBD 4, PSA 94.48, QED 0.55
Compound (SMILES): C=CCN1N=C(c2ccc(Cl)s2)CSC1=O
InChIKey: AOFWCRLSCLHNPT-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 272.78, ALogP 3.46, HBA 4, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1ccc(Br)s1
InChIKey: IVYDVHNGOCPYNY-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 344.66, ALogP 4.14, HBA 2, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): Cc1nc(CSc2nsc(C)c2C#N)cs1
InChIKey: CQMDYUHWQPQXFN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 267.4, ALogP 3.38, HBA 6, HBD 0, PSA 49.57, QED 0.8
Compound (SMILES): CCSc1nnc(NC(=O)Cc2ccc(OC)c(OC)c2)s1
InChIKey: UGTRLUMCOXNRSE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 339.44, ALogP 2.85, HBA 7, HBD 1, PSA 73.34, QED 0.62
Compound (SMILES): O=C(C1CCN(CCCc2ccccc2)CC1)N(CCc1ccccc1)Cc1ccccc1.O=C(O)C(=O)O
InChIKey: KGCHUBLWRIHHNR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.63, ALogP 5.6, HBA 2, HBD 0, PSA 23.55, QED 0.41
Compound (SMILES): COc1ccc(C)cc1Nc1nc(N)c2ccccc2n1.Cl
InChIKey: WTHNXNVYHUIDDA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.33, ALogP 3.27, HBA 5, HBD 2, PSA 73.06, QED 0.77
Compound (SMILES): CNCCc1ccccn1.CS(=O)(=O)O
InChIKey: FUWLKZQYMWTFBA-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 136.2, ALogP 0.84, HBA 2, HBD 1, PSA 24.92, QED 0.67
Compound (SMILES): CCC(Cc1ccccc1)n1c(=S)[nH]c2ccccc2c1=O
InChIKey: VWEKHUGVXIUUKR-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 310.42, ALogP 4.25, HBA 3, HBD 1, PSA 37.79, QED 0.73
Compound (SMILES): CN(Cc1ccccc1)C1CCCN(C(=O)COc2ccccc2Cl)C1
InChIKey: NQHFNHYUVJAWSF-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 372.9, ALogP 3.84, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): CN(C)C(=O)c1cc(Br)ccc1Cl
InChIKey: NUCDBHWIROOWTR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 262.53, ALogP 2.8, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): O=S(=O)(Cc1ccco1)Cc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: ANIQAZSAUKZXAN-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 353.85, ALogP 4.17, HBA 5, HBD 0, PSA 60.17, QED 0.69
Compound (SMILES): O=C(Nc1c2c(nc3ccccc13)CCCC2)c1ccccc1F
InChIKey: XKOKGXPVEQGWLS-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 320.37, ALogP 4.51, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): O=C1CC(c2cc(F)ccc2F)c2cc3c(cc2N1)CCC3
InChIKey: ULAVWAAWEACZJD-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 299.32, ALogP 3.93, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CCc1ccccc1NC(=O)Cc1cn(C)c2ccccc12
InChIKey: LQOKYYVAJABDKY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 292.38, ALogP 3.92, HBA 2, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): Cc1cc(N2CCCCC2)nc(SCC(=O)c2ccccc2)n1
InChIKey: FRSAVKSSBUBMDE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.45, ALogP 3.75, HBA 5, HBD 0, PSA 46.09, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)N1CC(O)CC1C(=O)OCC(=O)c1ccccc1
InChIKey: FCUYYPUUAVETHO-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 349.38, ALogP 1.78, HBA 6, HBD 1, PSA 93.14, QED 0.66
Compound (SMILES): CC(Cc1ccccc1)C(=O)N(C)Cc1ccccc1
InChIKey: ULIUQZPXDZLJTE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 267.37, ALogP 3.52, HBA 1, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): O=C(N/C=C/c1ccco1)OCc1ccccc1
InChIKey: VBOUZHOUJCXUAA-CMDGGOBGSA-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 243.26, ALogP 3.18, HBA 3, HBD 1, PSA 51.47, QED 0.9
Compound (SMILES): COc1ccc(-c2nnc3n2-c2ccccc2SC3)cc1OC.Cl
InChIKey: RZMGLXKOZLHFBY-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 325.39, ALogP 3.56, HBA 6, HBD 0, PSA 49.17, QED 0.74
Compound (SMILES): CC(C)COc1cccc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c1
InChIKey: BQKLKNSEPRNKKC-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 387.44, ALogP 5.18, HBA 5, HBD 1, PSA 77.25, QED 0.49