lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1oc(C(C)(C)C)cc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: MTXYNEYOKLRFQJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 416.57, ALogP 5.43, HBA 3, HBD 0, PSA 36.69, QED 0.57
Compound (SMILES): Cc1cc(C)c2oc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc(=O)c2c1
InChIKey: MSWVLJZVHOGYTI-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 440.52, ALogP 3.84, HBA 5, HBD 1, PSA 96.69, QED 0.66
Compound (SMILES): CCN1CCN(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2ccc(OC)cc2OC)CC1
InChIKey: BQQPCGDBUWCDQE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 453.5, ALogP 2.45, HBA 9, HBD 0, PSA 102.97, QED 0.4
Compound (SMILES): CC1CC(NC(=O)c2cnc3n(c2=O)CCS3)CC(C)(C)C1
InChIKey: SYFCSDFSGPBAGI-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 321.45, ALogP 2.29, HBA 5, HBD 1, PSA 63.99, QED 0.85
Compound (SMILES): CCOc1ccccc1NC(=O)c1ccoc1C
InChIKey: PXXUPSHSWYUKHL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 245.28, ALogP 3.24, HBA 3, HBD 1, PSA 51.47, QED 0.9
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCCN(Cc2ccccc2F)C1
InChIKey: SAJVKPXYRVNAFJ-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 347.82, ALogP 4.18, HBA 2, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)c1
InChIKey: QVJLTTHCXQIWLI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.44, ALogP 4.33, HBA 6, HBD 1, PSA 64.86, QED 0.56
Compound (SMILES): CC(CCn1cccn1)NC(=O)CCc1nnc(C2CCCCC2)o1
InChIKey: ARBRJDRRZJPSTJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 345.45, ALogP 2.84, HBA 6, HBD 1, PSA 85.84, QED 0.79
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2c3cc(OC)c(OC)cc3C(=O)N3CCc4ccccc4C23)CC1
InChIKey: IUBBGDHNTRKBEP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 493.56, ALogP 2.84, HBA 6, HBD 0, PSA 88.62, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)CSc2ncc3ccccn23)cc1
InChIKey: OASRABFRIFANFK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 297.38, ALogP 3.37, HBA 4, HBD 1, PSA 46.4, QED 0.75
Compound (SMILES): O=C(Nc1cccnc1)c1cc(-c2ccc(Cl)cc2Cl)on1
InChIKey: VAICQDPUQLXITQ-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 334.16, ALogP 4.3, HBA 4, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): Fc1cccc(F)c1-n1c(CN2CCCCC2)csc1=S
InChIKey: AVZBEZWBPRBHQV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 326.44, ALogP 4.53, HBA 4, HBD 0, PSA 8.17, QED 0.77
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(O)c3ccccc23)cc1
InChIKey: QNGPKBTZYMVTCH-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 74.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 293.32, ALogP 3.81, HBA 3, HBD 2, PSA 58.56, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCOCC3)CC2)cc1
InChIKey: PQECNVXEOZYRLJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 368.46, ALogP 0.95, HBA 5, HBD 0, PSA 76.15, QED 0.79
Compound (SMILES): Cc1nnc(NC(=O)c2cccc(Br)c2)s1
InChIKey: XPSROLAXZJFQHI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 298.17, ALogP 2.86, HBA 4, HBD 1, PSA 54.88, QED 0.93
Compound (SMILES): CCOC(=O)c1nnn(-c2nonc2N)c1-c1cccc2ccccc12
InChIKey: KLOLGHXYZXYLLA-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 350.34, ALogP 2.23, HBA 9, HBD 1, PSA 121.95, QED 0.56
Compound (SMILES): COC(=O)c1sccc1-c1ccc(C(=O)Nc2cccc(Cl)c2)o1
InChIKey: GUODPKRYIGVYGO-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 361.81, ALogP 4.7, HBA 5, HBD 1, PSA 68.54, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc(NCc3ccc4c(c3)OCO4)n2C)n(C)c1=O
InChIKey: DBUTWVGFZXXEMP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.34, ALogP 0.31, HBA 9, HBD 1, PSA 92.31, QED 0.74
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccccc1Cl
InChIKey: MLSJRXCETXEQCG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 425.94, ALogP 4.62, HBA 4, HBD 1, PSA 52.65, QED 0.66
Compound (SMILES): CCOC(=O)Cn1cc([N+](=O)[O-])nc1[N+](=O)[O-]
InChIKey: DDCMMHFKQIPWRB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 244.16, ALogP 0.26, HBA 8, HBD 0, PSA 130.4, QED 0.41
Compound (SMILES): CCCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: FMZYZGNBSCKVMO-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 407.45, ALogP 4.13, HBA 6, HBD 2, PSA 127.64, QED 0.37
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cc4c(=O)n(C)c5ccccc5c4s3)CC2)c1C
InChIKey: QSLAXKQMKGUTTB-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 431.56, ALogP 4.33, HBA 5, HBD 0, PSA 45.55, QED 0.47
Compound (SMILES): Cc1ccc(C(=N)NOC(=O)c2cccc(Cn3cc(C(F)(F)F)ccc3=O)c2)cc1
InChIKey: PWOGOWBCRZQGLR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 429.4, ALogP 3.91, HBA 5, HBD 2, PSA 84.18, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1OC
InChIKey: YJVXJEFLFBSTDW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 478.55, ALogP 2.71, HBA 8, HBD 2, PSA 136.58, QED 0.5
Compound (SMILES): CCc1ccc(NC(=O)Nc2ccsc2C(=O)OC)cc1
InChIKey: PISFGKBDZWQQFD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 304.37, ALogP 3.74, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): Nc1nc2sc3c(c2cc1C(=O)N1CCOCC1)CCCC3
InChIKey: YKFHNXSNIOSLPQ-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 317.41, ALogP 2.23, HBA 5, HBD 1, PSA 68.45, QED 0.88
Compound (SMILES): COC(=O)c1ccc(C(=O)NC2CCCc3c2cnn3-c2ccc(C)c(C)c2)cc1
InChIKey: AAFPEBOTHTYVHR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 403.48, ALogP 4.08, HBA 5, HBD 1, PSA 73.22, QED 0.67
Compound (SMILES): CCOc1ccc2c(C)c(Cl)c(=O)oc2c1
InChIKey: BPFFBBWNLNSARX-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 238.67, ALogP 3.15, HBA 3, HBD 0, PSA 39.44, QED 0.75
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)c(C)c1
InChIKey: WXRYZLLUCPZJLF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 372.42, ALogP 5.13, HBA 4, HBD 1, PSA 64.36, QED 0.53
Compound (SMILES): COc1ccc(CN2C(=O)C[S+]([O-])CC2=O)cc1OC
InChIKey: BCYGZNHZLPOQKV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 297.33, ALogP 0.32, HBA 5, HBD 0, PSA 78.9, QED 0.59
Compound (SMILES): CNC(=O)c1ccc(-c2sc3nc(N4CCOCC4)c4c(c3c2N)CC(C)(C)OC4)o1
InChIKey: VWCUKXQTSOQORL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 442.54, ALogP 3.19, HBA 8, HBD 2, PSA 102.85, QED 0.64
Compound (SMILES): O=C(CSc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(F)cc1)NCC1CCCO1
InChIKey: AUFGYWGNJLKNAT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 494.54, ALogP 3.84, HBA 7, HBD 1, PSA 98.5, QED 0.38
Compound (SMILES): COc1ccc(-n2c(C)cc(/C=C/c3nc(O)c([N+](=O)[O-])c(O)n3)c2C)cc1
InChIKey: FVRLLPQGILPLRC-RUDMXATFSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 382.38, ALogP 3.38, HBA 8, HBD 2, PSA 123.54, QED 0.51
Compound (SMILES): COc1ccc(C(=O)N2CCC[C@@]3(CCN(c4ncccn4)C3)C2)cc1
InChIKey: RLRCGLAQFWIXSW-HXUWFJFHSA-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 352.44, ALogP 2.62, HBA 5, HBD 0, PSA 58.56, QED 0.85
Compound (SMILES): Fc1ccc(CN=C(S)NCc2ccc(F)cc2)cc1
InChIKey: SWGWXOVOACUCHI-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71535 nM (pChEMBL 4.144999980926514)
Descriptors: MW 292.35, ALogP 3.54, HBA 1, HBD 2, PSA 24.39, QED 0.5
Compound (SMILES): Cc1cc(C)n(-c2cc(N3CCOCC3)ncn2)n1
InChIKey: PRZGNMPBENSHTQ-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 2523.7 nM (pChEMBL 5.599999904632568)
Descriptors: MW 259.31, ALogP 1.12, HBA 6, HBD 0, PSA 56.07, QED 0.81
Compound (SMILES): Fc1ccc(CN=C(S)NCc2ccc(F)cc2)cc1
InChIKey: SWGWXOVOACUCHI-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71535 nM (pChEMBL 4.144999980926514)
Descriptors: MW 292.35, ALogP 3.54, HBA 1, HBD 2, PSA 24.39, QED 0.5
Compound (SMILES): Cc1cccc(C)c1OCCCCn1c(C2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21
InChIKey: YXUVFURIYPKIJK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 471.58, ALogP 6.17, HBA 4, HBD 0, PSA 47.36, QED 0.29
Compound (SMILES): O=C(CN1C(=O)NC2(CCCCCC2)C1=O)c1ccc(Cl)s1
InChIKey: PGWOXAXRSVFDBF-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 340.83, ALogP 3.23, HBA 4, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCC2CC2)c2cccnc2)cc1
InChIKey: IQVOVBQFZJRFKK-VFDRSUSSSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 527.62, ALogP 5.08, HBA 6, HBD 2, PSA 106.62, QED 0.34
Compound (SMILES): Clc1ccc(CN(CC2CCCO2)C(c2cccs2)c2nnnn2C2CCCC2)cc1
InChIKey: GMKOTCDQUJTHJW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 458.03, ALogP 5.27, HBA 7, HBD 0, PSA 56.07, QED 0.46
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2nc(Nc3ccccc3)c3ccccc3n2)c1
InChIKey: UXJCRLZUXXHYKN-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 390.47, ALogP 4.41, HBA 5, HBD 2, PSA 83.98, QED 0.53
Compound (SMILES): CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(Br)s2)C(=O)C1
InChIKey: HEANFNVQNLVDJH-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 453.4, ALogP 5.37, HBA 5, HBD 1, PSA 71.44, QED 0.63
Compound (SMILES): CCOc1ccc(CSC(CC(=O)O)C(=O)O)cc1
InChIKey: SVCHIGZOOHBGBZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.33, ALogP 2.25, HBA 4, HBD 2, PSA 83.83, QED 0.76
Compound (SMILES): CCn1c(C(=O)Nc2ccc(C)cc2C)cc2sc(Cl)cc21
InChIKey: NMRLFCUMTGYBBV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 332.86, ALogP 5.25, HBA 3, HBD 1, PSA 34.03, QED 0.7
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCc4ccco4)c(=O)c3c2)cc1
InChIKey: BELJWIQTRDSEQJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 467.5, ALogP 3.25, HBA 6, HBD 3, PSA 130.5, QED 0.36
Compound (SMILES): CC(C)COCC(O)CCC(=O)NN=C(S)Nc1ccccc1
InChIKey: PHRWNIOWYVATHS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 339.46, ALogP 2.23, HBA 4, HBD 4, PSA 82.95, QED 0.24
Compound (SMILES): CC1=[N+]([O-])C(C)(C)[N+]([O-])=C1c1ccc(Cl)cc1
InChIKey: YBPIAXHRXGKIAV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 252.7, ALogP 2.36, HBA 2, HBD 0, PSA 52.14, QED 0.57
Compound (SMILES): CCOC(=O)N1CCN(C(=S)NC(=O)c2ccc(F)cc2)CC1
InChIKey: UWSROHYIPNUHKL-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 339.39, ALogP 1.61, HBA 4, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): CCC(C)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(C)c1
InChIKey: LFDJDPCURLFNQR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 355.44, ALogP 2, HBA 7, HBD 1, PSA 73.85, QED 0.76
Compound (SMILES): COC(=O)c1ccc(COc2cccc(C)c2C)cc1
InChIKey: VGRNVXLBDXQXIM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 270.33, ALogP 3.67, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): Cc1nc(O)c(C(=O)/C=C/c2ccccc2F)c2c1CCCC2
InChIKey: YXZKKQAZJWYKNB-ZHACJKMWSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.36, ALogP 4.01, HBA 3, HBD 1, PSA 50.19, QED 0.69
Compound (SMILES): CCNc1nc(C#N)nc(N2CCOCC2)n1
InChIKey: SCBMRBDKLIHWNJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 234.26, ALogP 0.01, HBA 7, HBD 1, PSA 86.96, QED 0.79
Compound (SMILES): CC1(C)SCC(C(=O)O)N1C=O
InChIKey: LPVHVQFTYXQKAP-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 189.24, ALogP 0.38, HBA 3, HBD 1, PSA 57.61, QED 0.64
Compound (SMILES): O=C(NCCN1CCOCC1)c1cc(-c2cccs2)on1
InChIKey: QUNMJZUCPNYBMV-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 307.38, ALogP 1.47, HBA 6, HBD 1, PSA 67.6, QED 0.91
Compound (SMILES): CCOCCOc1cccc(C(=O)NC(c2ccccc2)c2ccccc2)c1
InChIKey: IOBGPMVGLTXCDH-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for antagonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify TAAR1 Agonists. (Class of assay: confirmatory) 
Measurement: EC50 = 9533 nM (pChEMBL 5.019999980926514)
Descriptors: MW 375.47, ALogP 4.62, HBA 3, HBD 1, PSA 47.56, QED 0.56
Compound (SMILES): Cn1c(=O)cc(SCC(=O)NCCC2=CCCCC2)c2ccccc21
InChIKey: WHHVPCFPULGKJQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 356.49, ALogP 3.64, HBA 4, HBD 1, PSA 51.1, QED 0.64
Compound (SMILES): CCOc1c2ccc(C(=O)NCCc3ccc(C)cc3)cc2nn1CC
InChIKey: SZYZAGGLWKZGQF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.45, ALogP 3.74, HBA 4, HBD 1, PSA 56.15, QED 0.71
Compound (SMILES): Cc1ccsc1C1C2=C(O)CCCC2=Nc2ncnn21
InChIKey: XYVHVAFETDNJHO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 286.36, ALogP 3.32, HBA 6, HBD 1, PSA 63.3, QED 0.87
Compound (SMILES): O=C(Nc1cccc(O)c1)c1ccc(C(F)(F)F)cc1
InChIKey: BEURKHXNRCKYAI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.23, ALogP 3.66, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): CCn1c(N)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: FKZDYMXFSZDGPR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 223.24, ALogP -0.96, HBA 7, HBD 1, PSA 87.84, QED 0.67
Compound (SMILES): Cc1nnc(SCc2nc(-c3ccc(Cl)cc3)no2)n1-c1ccc(F)cc1
InChIKey: SGEJRPXLXMYFJR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.85, ALogP 4.71, HBA 7, HBD 0, PSA 69.63, QED 0.45
Compound (SMILES): O=C(CNCc1ccc(Cl)cc1)NCc1ccco1.O=C(O)C(=O)O
InChIKey: OHDPQAOKNOPBCD-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 278.74, ALogP 2.34, HBA 3, HBD 2, PSA 54.27, QED 0.85
Compound (SMILES): O=C(c1ccc2nc(N3CCOCC3)sc2c1)N1CCCC1
InChIKey: FTXKXSJUAYLXKT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 317.41, ALogP 2.37, HBA 5, HBD 0, PSA 45.67, QED 0.85
Compound (SMILES): COc1ccc(C(=O)c2cnc3cc4c(cc3c2C)OCO4)cc1
InChIKey: FOVKGWMMJGEVIV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 321.33, ALogP 3.51, HBA 5, HBD 0, PSA 57.65, QED 0.69
Compound (SMILES): O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc2ccccc2c1
InChIKey: USMSLSUSNQWTKE-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 424.52, ALogP 3.43, HBA 4, HBD 1, PSA 75.71, QED 0.66
Compound (SMILES): COc1ccccc1NC(=O)c1cnc(SCC(=O)N2CCCc3ccccc32)n(C)c1=O
InChIKey: UDLALEFJAAWQKG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 464.55, ALogP 3.11, HBA 7, HBD 1, PSA 93.53, QED 0.45
Compound (SMILES): Cc1noc(C)c1CSc1nnc(-c2ccco2)o1
InChIKey: WPYUPYPFHVVACA-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 277.31, ALogP 3.23, HBA 7, HBD 0, PSA 78.09, QED 0.68
Compound (SMILES): Cl.Cn1cccc1CNCCc1ccc(F)cc1
InChIKey: AKOUYUCETWHZTB-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 6313 nM (pChEMBL 5.199999809265137)
Descriptors: MW 232.3, ALogP 2.5, HBA 2, HBD 1, PSA 16.96, QED 0.78
Compound (SMILES): CN(C)c1ccc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1
InChIKey: KCKJRQJJSBPZAL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 422.43, ALogP 4.55, HBA 6, HBD 1, PSA 71.26, QED 0.46
Compound (SMILES): Cc1cc(-c2csc(NC(=O)c3ccc(O)nc3)n2)c(C)n1Cc1ccco1
InChIKey: RUTVGLJFUSBQLW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 394.46, ALogP 4.22, HBA 7, HBD 2, PSA 93.18, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)CNC(=O)C2CCCCC2)c(Br)c1
InChIKey: BMHGZZADRUNCRG-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 411.3, ALogP 2.94, HBA 4, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): CNc1nc(-c2ccccc2Cl)nc2ccccc12
InChIKey: HJPJXRXTEZFKCI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 269.74, ALogP 3.99, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): Cc1cc(C)cc(OCC(=O)Nc2nonc2-c2ccc(Br)cc2)c1
InChIKey: QUVNSFYUUDXAKF-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 402.25, ALogP 4.13, HBA 5, HBD 1, PSA 77.25, QED 0.69
Compound (SMILES): Cc1cc(C)cc(NC(S)=NCc2cccs2)c1
InChIKey: QNJLLOLLEVWEEM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 276.43, ALogP 4.26, HBA 2, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): COCCn1c(C)cc(C(=O)CSc2nnc(C)s2)c1C
InChIKey: LIHGHSFNDSOTKM-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.46, ALogP 2.89, HBA 7, HBD 0, PSA 57.01, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)n1ccc(-c2cccc(OCc3c(F)cccc3Cl)c2)n1
InChIKey: LLHKKDPTQAADSD-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 460.89, ALogP 5.3, HBA 5, HBD 0, PSA 61.19, QED 0.39
Compound (SMILES): CCN(CC)C(=O)COC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12
InChIKey: BXRMPMUACRVJJZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.46, ALogP 3.94, HBA 5, HBD 0, PSA 68.73, QED 0.57
Compound (SMILES): Cc1nnc(SCC(=O)NC2CCCCC2)n(N)c1=O
InChIKey: GJBUFHDEFUBLTF-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 297.38, ALogP 0.2, HBA 7, HBD 2, PSA 102.9, QED 0.61
Compound (SMILES): CN(C(=O)CSc1nc(O)c(C#N)c(-c2ccc(C(C)(C)C)cc2)n1)C1CCCCC1
InChIKey: POSMACBQQYMFTM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 12610 nM (pChEMBL 4.900000095367432)
Descriptors: MW 438.6, ALogP 4.9, HBA 6, HBD 1, PSA 90.11, QED 0.53
Compound (SMILES): c1cncc(-c2noc(-c3cccc4ccccc34)n2)c1
InChIKey: CSPKDLLEGKVEMG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 273.3, ALogP 3.95, HBA 4, HBD 0, PSA 51.81, QED 0.55
Compound (SMILES): N=C1S/C(=C\c2ccco2)C(=O)N1c1ccc2c(c1)OCO2
InChIKey: DWHKQRPRTKFGKY-HPAZJXPTSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 314.32, ALogP 3.06, HBA 6, HBD 1, PSA 75.76, QED 0.86
Compound (SMILES): CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]21C
InChIKey: UWFYSQMTEOIJJG-KDUXJDSCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.95, ALogP 4.61, HBA 4, HBD 0, PSA 60.44, QED 0.62
Compound (SMILES): C=CCc1ccc(OCCCCOc2ccc(C(=O)O)cc2)c(OC)c1
InChIKey: CLLBNUPLAROHBC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67529 nM (pChEMBL 4.171000003814697)
Descriptors: MW 356.42, ALogP 4.36, HBA 4, HBD 1, PSA 64.99, QED 0.48
Compound (SMILES): O=C(O)[C@H]1CCN1
InChIKey: IADUEWIQBXOCDZ-GSVOUGTGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 101.11, ALogP -0.57, HBA 2, HBD 2, PSA 49.33, QED 0.46
Compound (SMILES): Cc1ccc(Cn2ccc(NC(=O)c3cc(CC(C)C)on3)n2)cc1
InChIKey: GKXPFFIFPJDXTL-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 338.41, ALogP 3.68, HBA 5, HBD 1, PSA 72.95, QED 0.74
Compound (SMILES): COC(=O)C1=C(NC(=O)CCCCl)CCS1
InChIKey: KTURFBBAZHJGMA-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 263.75, ALogP 1.64, HBA 4, HBD 1, PSA 55.4, QED 0.61
Compound (SMILES): O=C(NC1CCCC1)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIKey: IYOGYSWHPBUXBJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.45, ALogP 2.29, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): Cc1ccc(O)c(Nc2nc3ccccc3c3nncn23)c1
InChIKey: NTCHKFSCFRAMGK-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 291.31, ALogP 3.04, HBA 6, HBD 2, PSA 75.34, QED 0.56
Compound (SMILES): COc1cccc(OC)c1C(=O)N1CCN(Cc2ccncc2)CC1
InChIKey: GPQDQIDVRJFMIU-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 341.41, ALogP 2.06, HBA 5, HBD 0, PSA 54.9, QED 0.83
Compound (SMILES): COc1ccc(Nc2nc3ccc(Cl)cc3n3nnnc23)cc1OC
InChIKey: XGSKXAHYFZRNER-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 356.77, ALogP 3.09, HBA 8, HBD 1, PSA 86.46, QED 0.6