lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC(C(=O)N2CCCC(C(=O)c3ccc4c5c(cccc35)CC4)C2)CC1
InChIKey: QFBLNIVTMORFAG-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 390.53, ALogP 3.7, HBA 3, HBD 0, PSA 40.62, QED 0.75
Compound (SMILES): O=C(CC(C(=O)O)c1cccc(Br)c1)c1ccc(Cl)cc1
InChIKey: LGSXJUDEOUVXHL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.63, ALogP 4.54, HBA 2, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): COc1cccc(-c2nc(Cc3ccc(OC)c(OC)c3)no2)c1
InChIKey: WELDKMJIYQZLGH-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 326.35, ALogP 3.35, HBA 6, HBD 0, PSA 66.61, QED 0.69
Compound (SMILES): CCCCN=C(S)Nc1ccccc1Cc1ccccc1
InChIKey: RYDBWNOTXUWYPC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 298.46, ALogP 4.78, HBA 1, HBD 2, PSA 24.39, QED 0.34
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: SEHUMXGMMVACOH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.44, ALogP 1.73, HBA 6, HBD 1, PSA 94.17, QED 0.83
Compound (SMILES): COc1ccccc1N1C(=O)CCC1(C#N)c1ccccc1
InChIKey: ZWORACSTNRJOBB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 292.34, ALogP 3.24, HBA 3, HBD 0, PSA 53.33, QED 0.87
Compound (SMILES): Cc1ccc2nc(-c3ccccc3)cc(C(=O)N3CCc4ccccc4C3)c2c1
InChIKey: BTFHWTZSBLWKTF-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 378.48, ALogP 5.41, HBA 2, HBD 0, PSA 33.2, QED 0.47
Compound (SMILES): CC(=O)c1ccc(NC(=O)C2(S(=O)(=O)c3ccccc3)CC2)cc1
InChIKey: CUIPBNFMBQOULT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 343.4, ALogP 2.83, HBA 4, HBD 1, PSA 80.31, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)C2c2ccc(N(C)C)cc2)o1
InChIKey: SCVYCUGZQKPNPE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 406.44, ALogP 4.03, HBA 6, HBD 1, PSA 87.13, QED 0.62
Compound (SMILES): COc1ccc2nc(NC(=O)CCNS(=O)(=O)c3ccc4c(c3)oc(=O)n4C)sc2c1
InChIKey: LCACSPACXQMUBU-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 462.51, ALogP 2.06, HBA 9, HBD 2, PSA 132.53, QED 0.43
Compound (SMILES): COc1ccc(-c2noc(COc3ccccc3OC)n2)cc1OC
InChIKey: YKHWDJCNQBXUFT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.35, ALogP 3.34, HBA 7, HBD 0, PSA 75.84, QED 0.65
Compound (SMILES): Cc1cc(O)nc(SCC2(O)C3CC4CC(C3)CC2C4)n1
InChIKey: AQXMPKPBFSVSQP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 306.43, ALogP 2.77, HBA 5, HBD 2, PSA 66.24, QED 0.66
Compound (SMILES): CCOc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)CCCN4C(C)=O)C2)cc1
InChIKey: RBBUDYBOKQRZGQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 485.61, ALogP 3.42, HBA 5, HBD 1, PSA 96.02, QED 0.68
Compound (SMILES): [O-][S+](CC(O)COCc1ccc(Cl)cc1)c1ccccn1
InChIKey: VYRJZLDFQHQBNP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.82, ALogP 2.42, HBA 4, HBD 1, PSA 65.41, QED 0.79
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1cccc(NC(=O)c2ccc(Br)o2)c1
InChIKey: PECBRPNADQVJKH-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 429.23, ALogP 4.24, HBA 4, HBD 3, PSA 108.64, QED 0.56
Compound (SMILES): CC1CN(c2snnc2C=C2C(=O)OC(C)(C)OC2=O)CC(C)O1
InChIKey: UCFQNOLUGHIKMH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.4, ALogP 1.37, HBA 9, HBD 0, PSA 90.85, QED 0.45
Compound (SMILES): Clc1ccc2[nH]c3c(NCCN4CCOCC4)ncnc3c2c1
InChIKey: PSLHMKLVDHMXMJ-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 331.81, ALogP 2.51, HBA 5, HBD 2, PSA 66.07, QED 0.77
Compound (SMILES): CCCOc1ccc(/C=C/C(=O)O)cc1OC
InChIKey: QLWJYHRZUFQUDK-FNORWQNLSA-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 236.27, ALogP 2.58, HBA 3, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): COc1ccc(-n2c(S)nnc2CNC(=O)c2cccs2)cc1
InChIKey: ISDHIIZDAICTJY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.44, ALogP 2.56, HBA 7, HBD 2, PSA 69.04, QED 0.7
Compound (SMILES): CSc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2)cc1
InChIKey: BZVSEQMHZDOGKY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 327.86, ALogP 3.54, HBA 3, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): O=c1c2ccccc2nc(SCc2cccc(F)c2)n1-c1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: HIILAGNWKUDTKT-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 495.6, ALogP 4.6, HBA 6, HBD 0, PSA 72.27, QED 0.29
Compound (SMILES): c1ccc2c(-c3c[nH]c4ccccc34)c3ccccc3nc2c1
InChIKey: GDVZXLBQMLKZDB-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 294.36, ALogP 5.54, HBA 1, HBD 1, PSA 28.68, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIKey: HMSLLBOGVWHAAM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 400.46, ALogP 2.3, HBA 6, HBD 2, PSA 102.2, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc(N)c3cc4c(nc3n2)CCCC4)cc1
InChIKey: HMKCHWACEKYICT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 379.49, ALogP 3.53, HBA 6, HBD 2, PSA 93.79, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(Cc3ccccn3)CC2)cc1.O=C(O)C(=O)O
InChIKey: KVEOXFKUDHNORQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.44, ALogP 1.9, HBA 4, HBD 0, PSA 53.51, QED 0.86
Compound (SMILES): O=C(CNC(=O)c1ccco1)Nc1ccc(F)c(Cl)c1
InChIKey: PGBCQLCGJVFYOQ-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 296.69, ALogP 2.44, HBA 3, HBD 2, PSA 71.34, QED 0.91
Compound (SMILES): CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)s1
InChIKey: LROBKLAHBKKNKM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 515, ALogP 4.36, HBA 7, HBD 1, PSA 92.26, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(N4CCOCC4)cc3)C2=O)cc1
InChIKey: CQJALDCXZLANAS-XSFVSMFZSA-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 420.47, ALogP 2.36, HBA 5, HBD 2, PSA 90.98, QED 0.57
Compound (SMILES): CSc1cc(-c2ccccc2)n(C)c(=O)c1C#N
InChIKey: ZGRPVZJTZYFHHY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 256.33, ALogP 2.65, HBA 4, HBD 0, PSA 45.79, QED 0.78
Compound (SMILES): CCOC(=O)c1cn(CC(=O)Nc2ccc(CC)cc2)nn1
InChIKey: IFOMLNDYAGRXLZ-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 302.33, ALogP 1.66, HBA 6, HBD 1, PSA 86.11, QED 0.82
Compound (SMILES): CCOc1cccc(CNc2ccc(O)cc2)c1OCc1ccc(Cl)cc1Cl
InChIKey: DCOWMEBLEIGSFX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.32, ALogP 6.29, HBA 4, HBD 2, PSA 50.72, QED 0.42
Compound (SMILES): COc1ccc(C(C)=O)cc1COC(=O)Cc1cc(OC)c(OC)c(OC)c1
InChIKey: KBIRGMJYQMCOSZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 388.42, ALogP 3.21, HBA 7, HBD 0, PSA 80.29, QED 0.48
Compound (SMILES): O=c1c2ccccc2nc2n1C(CSc1ccc(Cl)cc1)CN2
InChIKey: IJGIQDYKORGUCE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 343.84, ALogP 3.81, HBA 5, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): CCc1ccc(-c2nc(NC(=S)NC(=O)c3cccs3)sc2C)cc1
InChIKey: GXYKFTGNKSMLDA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 387.56, ALogP 4.87, HBA 5, HBD 2, PSA 54.02, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3nn(C)c(=O)c4ccccc34)cc2)cc1C(N)=O
InChIKey: NVSLDLNDYLUYNX-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 428.45, ALogP 2.96, HBA 6, HBD 2, PSA 116.31, QED 0.51
Compound (SMILES): Cc1nc2ccc(S(=O)(=O)N(C)CC(=O)N3CCc4ccccc43)cc2s1
InChIKey: CUJMWXPHVBFGQV-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 401.51, ALogP 2.81, HBA 5, HBD 0, PSA 70.58, QED 0.67
Compound (SMILES): O=C(NCCOc1ccccc1)C1CCC(=O)N(C2CCCCCC2)C1
InChIKey: BTMVAPPGFMKLLD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 358.48, ALogP 3.14, HBA 3, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): O=C(CSc1ncccn1)Nc1ccccc1
InChIKey: HZSCIMKDZKAHBR-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 245.31, ALogP 2.21, HBA 4, HBD 1, PSA 54.88, QED 0.66
Compound (SMILES): COc1ccc2c(C)cc(Sc3nnnn3-c3ccccc3)nc2c1
InChIKey: MOEIJXLCHBBKEC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 349.42, ALogP 3.68, HBA 7, HBD 0, PSA 65.72, QED 0.56
Compound (SMILES): C=CCOc1cccc(C2C(C(=O)c3ccc4c(c3)CC(C)O4)=C(O)C(=O)N2CCN2CCOCC2)c1
InChIKey: IYJFRNXUFWTJIH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 504.58, ALogP 3.49, HBA 7, HBD 1, PSA 88.54, QED 0.41
Compound (SMILES): COC(=O)c1ccc(CSc2ccc3nnc(-c4ccccn4)n3n2)o1
InChIKey: WWDZKVZVVQVRAS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.39, ALogP 2.86, HBA 9, HBD 0, PSA 95.41, QED 0.39
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)N1CCCc2ccccc21
InChIKey: OMYHTQCVXDCVKG-NRFANRHFSA-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 394.47, ALogP 2.96, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCc2nc(-c3ccccc3)no2)cc1
InChIKey: TZTQTLMIXSDRSB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.39, ALogP 3.48, HBA 6, HBD 1, PSA 94.32, QED 0.64
Compound (SMILES): O=C(CN1CC(=O)Nc2ccccc21)NCCc1ccc(Cl)cc1Cl
InChIKey: QYVDIGNUKNNMBR-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 378.26, ALogP 3.11, HBA 3, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(-n2cncn2)nc1
InChIKey: NABREEDDVOBHRZ-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 349.27, ALogP 2.81, HBA 6, HBD 1, PSA 81.93, QED 0.78
Compound (SMILES): Cn1ccnc1SCc1ccc(Cl)cc1Cl
InChIKey: KJQJXALEDMTJBP-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 273.19, ALogP 4.02, HBA 3, HBD 0, PSA 17.82, QED 0.79
Compound (SMILES): CCOc1ccc(N2C(=O)CC(N(CCc3ccccc3)C(=O)/C=C/C(=O)O)C2=O)cc1
InChIKey: TWQNFEXKBQNXEU-OUKQBFOZSA-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 436.46, ALogP 2.43, HBA 5, HBD 1, PSA 104.22, QED 0.48
Compound (SMILES): CCc1ccc(C(=O)NNc2ccc(Cl)cc2)cc1
InChIKey: WFZVEWBKXBTNBI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 6083 nM (pChEMBL 5.21999979019165)
Descriptors: MW 274.75, ALogP 3.66, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): O=C1N/C(=C/c2cccn2-c2ccccc2)C(=O)N1c1cccc(Cl)c1
InChIKey: FGYBBCHJDGIADG-QGOAFFKASA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 363.8, ALogP 4.23, HBA 3, HBD 1, PSA 54.34, QED 0.56
Compound (SMILES): Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)Nc1cccc(Cl)c1
InChIKey: OSQHGEDEQWQZIH-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 359.86, ALogP 2.85, HBA 4, HBD 1, PSA 80.31, QED 0.91
Compound (SMILES): O=C(O)CC/C(=C\c1cccc(NC(=O)c2ccccc2Cl)c1)c1nc2ccccc2s1
InChIKey: IKRFYXITZMEOMH-SAPNQHFASA-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 462.96, ALogP 6.61, HBA 4, HBD 2, PSA 79.29, QED 0.32
Compound (SMILES): O=C1c2ccsc2SCCN1Cc1c(Cl)cccc1Cl
InChIKey: DLZZXXGQJCWOAQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 344.29, ALogP 4.8, HBA 3, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): O=C(CC1C(=O)NCCN1C(=O)Nc1ccccc1)Nc1cccc(C(F)(F)F)c1
InChIKey: DVBFSUULTYEMTK-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 420.39, ALogP 3.07, HBA 3, HBD 3, PSA 90.54, QED 0.71
Compound (SMILES): Cc1csc(NC(=O)CSc2nncc(=O)n2N)n1
InChIKey: FVAXJZJQWNWNKB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 298.35, ALogP -0.15, HBA 9, HBD 2, PSA 115.79, QED 0.6
Compound (SMILES): O=C(CSc1ccc(-c2ccccc2)nn1)NCC1CCCO1
InChIKey: XJAOLWOBTGMJHW-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 329.43, ALogP 2.53, HBA 5, HBD 1, PSA 64.11, QED 0.83
Compound (SMILES): COc1ccc(C(O)c2nccn2Cc2ccccc2)cc1OC
InChIKey: RHHZBPRGQBAGKH-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 324.38, ALogP 3.03, HBA 5, HBD 1, PSA 56.51, QED 0.76
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccccc2-c2ccccc2)ccc1Cl
InChIKey: JAXOJMNNMNTKDZ-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 476.99, ALogP 6.37, HBA 3, HBD 2, PSA 75.27, QED 0.34
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C\NNc3ccccc3)C2=O)cc1C
InChIKey: VXUOAQAHVIYFSJ-LFIBNONCSA-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 350.38, ALogP 2.39, HBA 5, HBD 3, PSA 90.54, QED 0.45
Compound (SMILES): COc1ccc(CCN(C(=O)C(F)(F)F)C(C(=O)NC2CCCCC2)c2cccs2)cc1
InChIKey: HWRKTAIPGOYFEK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 468.54, ALogP 4.88, HBA 4, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): Cc1ccc(C)c(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4cccnc43)CC2)c1
InChIKey: ZDUCRMRWIOHJEL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the DOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2493]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 472.59, ALogP 2.59, HBA 7, HBD 1, PSA 74.88, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3c(-c4ccccc4Cl)noc3C)cc2N)cc1
InChIKey: ASGCGTMFGSRSFK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 488.91, ALogP 3.55, HBA 10, HBD 1, PSA 139.54, QED 0.4
Compound (SMILES): Cc1cccn2cc(-c3c[nH]c4ccccc34)nc12
InChIKey: LCKFGODNUWTNDK-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 247.3, ALogP 3.79, HBA 2, HBD 1, PSA 33.09, QED 0.55
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1ncnc2ccccc12
InChIKey: VVHDONCBBBDHQP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.36, ALogP 2.74, HBA 4, HBD 1, PSA 71.95, QED 0.81
Compound (SMILES): Cc1ccc(-c2nc(COC(=O)c3c(C)noc3C)cs2)cc1
InChIKey: OUJLSDNZAZTXLI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 328.39, ALogP 4.08, HBA 6, HBD 0, PSA 65.22, QED 0.68
Compound (SMILES): CCOc1nc(N2CCCCC2)nc(-n2cc(-c3ccccc3)nn2)n1
InChIKey: NKEOPHSFXBRTPJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.41, ALogP 2.51, HBA 8, HBD 0, PSA 81.85, QED 0.7
Compound (SMILES): CC1(C)CC(CCC(=O)Nc2ccccc2Cl)C(=O)O1
InChIKey: QVGRTRPBPPTWIF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 295.77, ALogP 3.4, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): Cc1ccccc1OCC(=O)NCCc1nc2ccccc2[nH]1
InChIKey: NTAOUIIDZHRJHI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzaine expressed in Escherichia coli SG13009 using Z-FR-AMC as substrate after 5 mins
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 309.37, ALogP 2.61, HBA 3, HBD 2, PSA 67.01, QED 0.74
Compound (SMILES): CCCc1cc(O)n2nc(C)nc2n1
InChIKey: SYUUEOSAGNFOCW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 192.22, ALogP 1.09, HBA 5, HBD 1, PSA 63.31, QED 0.77
Compound (SMILES): CC(C)N(C(=O)CSc1nnc(Cc2csc(Nc3ccccc3)n2)o1)C(C)C
InChIKey: LTXAIYSMXPIQDI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.59, ALogP 4.6, HBA 8, HBD 1, PSA 84.15, QED 0.5
Compound (SMILES): CC(Sc1nc(O)c2c(n1)CCCC2)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: RMCCZBZLBDHIGP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.51, ALogP 1.83, HBA 7, HBD 3, PSA 135.27, QED 0.51
Compound (SMILES): C[C@@H]1CCC[C@]2(O[C@H](CCO)C[C@H](O)[C@H]2O)O1
InChIKey: ZNKRNBMMTYREOQ-RMPHRYRLSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 246.3, ALogP 0.16, HBA 5, HBD 3, PSA 79.15, QED 0.65
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)C(=O)NCCCN3CCOCC3)c2C(N)=O)CO1
InChIKey: ZOTNHJHSYHCSTQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 424.52, ALogP 0.48, HBA 7, HBD 3, PSA 122.99, QED 0.45
Compound (SMILES): c1ccc2c(CN3CCCCCCC3)c[nH]c2c1
InChIKey: KCXDIIFZTRAZDV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 242.37, ALogP 3.93, HBA 1, HBD 1, PSA 19.03, QED 0.84
Compound (SMILES): C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCCCC1
InChIKey: SFHHOLQUSYZSQG-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.44, ALogP 4.39, HBA 4, HBD 0, PSA 44.33, QED 0.67
Compound (SMILES): CC1(C)CCCC2=C1CC1C(=O)N(O)C(=O)C1C2
InChIKey: VCZDSIYBQKXBQV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 249.31, ALogP 2.28, HBA 3, HBD 1, PSA 57.61, QED 0.41
Compound (SMILES): CC(C(=O)NC1C=CS(=O)(=O)C1)N1C(=O)/C(=C\c2ccccc2)SC1=S
InChIKey: UQGDQBYMMKVNTA-NTEUORMPSA-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 408.53, ALogP 1.7, HBA 6, HBD 1, PSA 83.55, QED 0.6
Compound (SMILES): COc1ccc(-c2nnc(S)n2-c2ccc(C)cc2C)cc1
InChIKey: DCLOBMQVYYOWJX-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 311.41, ALogP 3.85, HBA 5, HBD 1, PSA 39.94, QED 0.75
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1)c1ccc(Cl)cc1
InChIKey: JTSUTLMLCQJGTB-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 452.97, ALogP 4.51, HBA 5, HBD 1, PSA 67.23, QED 0.48
Compound (SMILES): O=C(C1CCN(C2CC(=O)N(c3ccc(Cl)cc3)C2=O)CC1)N1CCOCC1
InChIKey: AVWVPWYKQWSJRZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 405.88, ALogP 1.54, HBA 5, HBD 0, PSA 70.16, QED 0.71
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)NCCCN3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: OBXYIIQFDDTTQE-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 470.64, ALogP 2.47, HBA 5, HBD 1, PSA 72.96, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)c1C
InChIKey: IFUSDIWKDHTNGB-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 327.34, ALogP 2.83, HBA 5, HBD 1, PSA 73.86, QED 0.87
Compound (SMILES): COc1ccc(NC(=O)c2nc(C)n(-c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIKey: FJVBGQNYCHZKSI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 353.34, ALogP 2.74, HBA 7, HBD 1, PSA 112.18, QED 0.56
Compound (SMILES): CCC(Oc1ccccc1)C(=O)N1CCN(c2ccccn2)CC1
InChIKey: FXQSPBGOYOZCPZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.41, ALogP 2.59, HBA 4, HBD 0, PSA 45.67, QED 0.85
Compound (SMILES): CCOC(=O)C1(Cc2cccc(F)c2)CCN(Cc2c(C)nn(CC)c2C)CC1
InChIKey: VIEWIVJMUPBMNB-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  1058.7 nM (pChEMBL 5.974999904632568)
Descriptors: MW 401.53, ALogP 4.05, HBA 5, HBD 0, PSA 47.36, QED 0.66
Compound (SMILES): COCCCN=C(S)N(Cc1ccccc1)Cc1ccccc1
InChIKey: CITVXSWWYXTXKD-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 328.48, ALogP 4.01, HBA 2, HBD 1, PSA 24.83, QED 0.34
Compound (SMILES): Cc1cccc(-c2cc3nc(C)cc(N4CC(C)CC(C)C4)n3n2)c1
InChIKey: OHVOXORFXIGMNU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.47, ALogP 4.5, HBA 4, HBD 0, PSA 33.43, QED 0.69
Compound (SMILES): CCn1c(=O)c2sccc2n2c(CCCC(=O)NCc3cccnc3)nnc12
InChIKey: YIVPEMWJSKLTNY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 396.48, ALogP 2.16, HBA 8, HBD 1, PSA 94.18, QED 0.52
Compound (SMILES): Cc1nc(Nc2cc(F)ccc2C)c2nnn(Cc3ccccc3)c2n1
InChIKey: DOHUNRSHXLVJGN-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 348.38, ALogP 3.77, HBA 6, HBD 1, PSA 68.52, QED 0.61
Compound (SMILES): CC(=O)NC(SC(=S)N(CC(C)C)CC(C)C)C(Cl)(Cl)Cl
InChIKey: AYFLNMQFEINANE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 393.83, ALogP 4.45, HBA 3, HBD 1, PSA 32.34, QED 0.41
Compound (SMILES): CCCC(c1nnnn1C(C)(C)CC)N(Cc1ccco1)Cc1cc2ccc(OC)cc2nc1O
InChIKey: MYLUDHMSFZETLX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 478.6, ALogP 5.22, HBA 9, HBD 1, PSA 102.33, QED 0.31
Compound (SMILES): CN1CCN(CC(=O)Nc2ccc(Br)cc2[N+](=O)[O-])CC1
InChIKey: ZCLYVHSOKXDOKX-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 357.21, ALogP 1.54, HBA 5, HBD 1, PSA 78.72, QED 0.65
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)CN1CC=C(c2ccccc2)CC1
InChIKey: RELXKDCKEXENFG-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 315.42, ALogP 2.4, HBA 3, HBD 2, PSA 61.44, QED 0.9
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(NC(=O)c2ccc(O)cc2)C3=O)cc1
InChIKey: PZHRLBFUDSFALY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 466.43, ALogP 1.86, HBA 7, HBD 3, PSA 158.15, QED 0.48
Compound (SMILES): CCc1ccc(-n2cccc2/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc1
InChIKey: MMGDGLARAHHBQA-GQECEEOXSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 427.51, ALogP 2.66, HBA 7, HBD 1, PSA 107.95, QED 0.6
Compound (SMILES): CN(Cc1c(F)cccc1Cl)c1nnnn1-c1ccccc1
InChIKey: PWLRJNWCTXIFCK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 317.76, ALogP 3.09, HBA 5, HBD 0, PSA 46.84, QED 0.74
Compound (SMILES): CCc1ccc(N/C(SC)=C(/C#N)C(N)=O)cc1
InChIKey: YHKZNOPKEZKHCV-ACCUITESSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 261.35, ALogP 2.24, HBA 4, HBD 2, PSA 78.91, QED 0.63