lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: FXRFNUOUJQQXOG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 388.49, ALogP 3.43, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): Cc1cccn2c(=O)c3cc(S(=O)(=O)c4ccccc4)c(=N)n(Cc4cccnc4)c3nc12
InChIKey: RHXBNRNMWGKOTB-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 18824 nM (pChEMBL 4.71999979019165)
Descriptors: MW 457.52, ALogP 2.71, HBA 8, HBD 1, PSA 110.18, QED 0.42
Compound (SMILES): Cc1c(CNCc2cccs2)c(C(=O)O)c(C)n1Cc1ccccc1
InChIKey: ZVRKLGGUHHIZAL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 354.48, ALogP 4.2, HBA 4, HBD 2, PSA 54.26, QED 0.67
Compound (SMILES): O=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)N1CCN(c2ccccc2)CC1
InChIKey: ZGFXPGDNKWCOLS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 463.93, ALogP 2.04, HBA 8, HBD 0, PSA 89.15, QED 0.45
Compound (SMILES): CC(C)(C)C(=O)NNC(=O)CCCOc1ccc(Cl)cc1Cl
InChIKey: XOGUYHSYHXJXGF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.24, ALogP 3.35, HBA 3, HBD 2, PSA 67.43, QED 0.63
Compound (SMILES): CN(C)CCCN=C(S)NCC(c1ccc(Cl)cc1Cl)c1c[nH]c2ccccc12
InChIKey: RYOMGTNXPFHHBB-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 449.45, ALogP 5.43, HBA 2, HBD 3, PSA 43.42, QED 0.19
Compound (SMILES): C=CC[N+]1(C)C2CCC1CC(O)C2.[Br-]
InChIKey: IJTBQSOTSFOQRF-UHFFFAOYSA-M
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 182.29, ALogP 1.3, HBA 1, HBD 1, PSA 20.23, QED 0.5
Compound (SMILES): CC(C)CN(Cc1c(O)ccc2c3c(c(=O)oc12)CCC3)CC(C)C
InChIKey: NGXNLRWGXCVBNE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 343.47, ALogP 4.1, HBA 4, HBD 1, PSA 53.68, QED 0.8
Compound (SMILES): Cc1cccc(N2CCN(Cc3nnc(-c4ccccc4C)o3)CC2C)c1
InChIKey: VBFHPVRCOYWBCF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 362.48, ALogP 4.06, HBA 5, HBD 0, PSA 45.4, QED 0.7
Compound (SMILES): CCN(CC)C(=O)[n+]1ccc(OC)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIKey: NWHIILWDTYZIBX-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 528.51
Compound (SMILES): Cc1cc[n+](Cc2ccc([N+](=O)[O-])cc2)cc1.[Br-]
InChIKey: CGNJLQULNQZJRB-UHFFFAOYSA-M
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 = 100000 nM (pChEMBL 4)
Descriptors: MW 229.26, ALogP 2.24, HBA 2, HBD 0, PSA 47.02, QED 0.46
Compound (SMILES): O=C(NCCn1cc(SCc2ccccc2)c2ccccc21)c1cccs1
InChIKey: KLIHVGSECUSWTF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 392.55, ALogP 5.43, HBA 4, HBD 1, PSA 34.03, QED 0.43
Compound (SMILES): Oc1nncc(N2CCCCC2)c1Cl
InChIKey: WQLKVIOQJNBUPA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 213.67, ALogP 1.83, HBA 4, HBD 1, PSA 49.25, QED 0.77
Compound (SMILES): O=C(Nc1cccnc1)c1coc(=O)c2ccccc12
InChIKey: IWBSJWRTLHYIEW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 266.26, ALogP 2.44, HBA 4, HBD 1, PSA 72.2, QED 0.77
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)OC(C)C)cc3n2)cc1
InChIKey: ZQVGDJVPJSWVNI-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 379.34, ALogP 3.99, HBA 6, HBD 0, PSA 65.72, QED 0.64
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)NNC(=O)c1ccncc1
InChIKey: MWIWYPYHDXADGK-KAMYIIQDSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 432.55, ALogP 2.59, HBA 7, HBD 2, PSA 91.4, QED 0.41
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccc(N3CCOCC3)cc2)c(Cl)c1
InChIKey: VGAPEDPZBUERRC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 357.76, ALogP 4.33, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): CC(=O)n1cc([C@H]2C=C(C(=O)NCc3ccccc3)O[C@@H](OCc3ccc(CO)cc3)C2)c2ccccc21
InChIKey: HTBWZVXYGBAYPV-SETSBSEESA-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 510.59, ALogP 5.04, HBA 6, HBD 2, PSA 89.79, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)c2cc(S(=O)(=O)NCCC3=CCCCC3)ccc2F)cc1
InChIKey: DEYZPKXWKQBAOA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 416.52, ALogP 4.56, HBA 3, HBD 2, PSA 75.27, QED 0.65
Compound (SMILES): O=C(Cc1noc2ccccc12)Nc1ccc2ccccc2c1
InChIKey: NOSCDIVKXJUENF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 302.33, ALogP 4.16, HBA 3, HBD 1, PSA 55.13, QED 0.62
Compound (SMILES): CC(=O)c1cccc(NC(=O)C(OC(=O)c2cccs2)c2ccccc2)c1
InChIKey: BYFNEYLFISKYEX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.44, ALogP 4.49, HBA 5, HBD 1, PSA 72.47, QED 0.51
Compound (SMILES): Cc1ccc(-c2nc3c(C)cccn3c2Nc2ccccc2C)s1
InChIKey: XSENOIRYIVQWCX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 333.46, ALogP 5.73, HBA 4, HBD 1, PSA 29.33, QED 0.52
Compound (SMILES): Cc1oc2c(O)c(O)ccc2c(=O)c1-c1cnn(-c2ccccc2)c1
InChIKey: ZVWHFHQBQHDONN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.33, ALogP 3.37, HBA 6, HBD 2, PSA 88.49, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCC3)CC2)c(C)c1
InChIKey: YDOUOVLFRDWWJI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.55, ALogP 1.34, HBA 4, HBD 0, PSA 78, QED 0.76
Compound (SMILES): c1ccc2nc3c(nc2c1)sc1nc2ccccc2n13
InChIKey: NRAPIYWXSRMKRF-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 276.32, ALogP 3.65, HBA 5, HBD 0, PSA 43.08, QED 0.43
Compound (SMILES): CCOc1ccc(CNC(=O)C2CCCN(S(=O)(=O)N(CC)c3ccc(OCC)cc3)C2)cc1
InChIKey: TUOWIPKZBXZTGI-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 = 354813.4 nM (pChEMBL 3.450000047683716)
Descriptors: MW 489.64, ALogP 3.58, HBA 5, HBD 1, PSA 88.18, QED 0.52
Compound (SMILES): CCOC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1CC
InChIKey: YXNFIHHYXJCWRR-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 330.41, ALogP 3.1, HBA 6, HBD 1, PSA 72.8, QED 0.56
Compound (SMILES): CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1ccccc1F
InChIKey: ZZGJIOJXONOKDE-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 448.31, ALogP 5.75, HBA 4, HBD 1, PSA 55.4, QED 0.51
Compound (SMILES): CC1=C(C#N)C(c2cccnc2)C2=C(O)CCCC2=N1
InChIKey: CDRRSIQFZJLCKU-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 265.32, ALogP 3.41, HBA 4, HBD 1, PSA 69.27, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1
InChIKey: IUQSASQFLPWCEJ-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 364.81, ALogP 2.73, HBA 6, HBD 1, PSA 86.11, QED 0.75
Compound (SMILES): CN(Cc1ccccc1)C(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1
InChIKey: FINNIKWRASDDQR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 475.49, ALogP 5.03, HBA 6, HBD 0, PSA 64.55, QED 0.35
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccc(O)cc2)c(=O)n(C)c1=O
InChIKey: XJVCPRWKDHVMMD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.38, ALogP 0.53, HBA 9, HBD 2, PSA 133.62, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc(/C=C2\CCC(C3=CCCC3)=C2N2CCOCC2)cc1
InChIKey: ZZHULVBSKSJBCJ-OBGWFSINSA-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 352.43, ALogP 4.47, HBA 4, HBD 0, PSA 55.61, QED 0.59
Compound (SMILES): COc1ccc(Nc2oc(-c3ccco3)nc2S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: WTCRACIGBWPZCE-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 414.41, ALogP 4.66, HBA 7, HBD 1, PSA 94.57, QED 0.46
Compound (SMILES): NC(=O)C1CC(=O)N(c2ccc(OCc3c(Cl)cccc3Cl)cc2)C1
InChIKey: ZBAWXPNIQVSWNF-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 379.24, ALogP 3.41, HBA 3, HBD 1, PSA 72.63, QED 0.87
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCCN3CCCC3)cnn2-c2ccc(Cl)cc2)CC1
InChIKey: NESXSINFTIVYHQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 502.06, ALogP 4.47, HBA 6, HBD 1, PSA 79.7, QED 0.63
Compound (SMILES): Cc1ccc2c(CN3CCCc4ccccc43)cc(=O)oc2c1C
InChIKey: BKORKZISOXSUJC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.4, ALogP 4.36, HBA 3, HBD 0, PSA 33.45, QED 0.66
Compound (SMILES): Cc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)CCS3)cc1
InChIKey: TWPMCLRBQDWDFF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 420.55, ALogP 5.22, HBA 3, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): Nc1n[nH]c(SCC(=O)Nc2ccc(Br)cc2F)n1
InChIKey: HPTKUNBRMWQYJV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.19, ALogP 2.02, HBA 5, HBD 3, PSA 96.69, QED 0.74
Compound (SMILES): CCC(Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1
InChIKey: KLCDGGLWNVBHJR-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 462.53, ALogP 4.23, HBA 6, HBD 2, PSA 110.28, QED 0.41
Compound (SMILES): COc1ccc(OC)c(C(=O)CSc2ncc3c(n2)-c2ccccc2N(Cc2ccccc2C)S3(=O)=O)c1
InChIKey: AGWZGPOTSMVQNM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 547.66, ALogP 5.15, HBA 8, HBD 0, PSA 98.69, QED 0.17
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(OCc2cc(=O)n3c(C)csc3n2)c1
InChIKey: GTZTULFSOSTURT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.48, ALogP 3.9, HBA 7, HBD 1, PSA 81.93, QED 0.51
Compound (SMILES): Cc1ccccc1OCC(=O)NCC1CCCO1
InChIKey: SUDKILXAJJXUQS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 249.31, ALogP 1.67, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): CCOC(=O)c1c(CN(CC)CC)oc2cc(Br)c(O)cc12
InChIKey: YRBZKPKZJNRCEW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.24, ALogP 3.92, HBA 5, HBD 1, PSA 62.91, QED 0.78
Compound (SMILES): CC1(C)NC(=O)N(CC(=O)OCC(=O)Nc2sccc2C#N)C1=O
InChIKey: CFPDEVMYHCCEFL-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 350.36, ALogP 0.43, HBA 7, HBD 2, PSA 128.6, QED 0.59
Compound (SMILES): Cc1ccc(Oc2ccc(C=O)cn2)cc1
InChIKey: SISORSWVBWIJDU-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 213.24, ALogP 2.99, HBA 3, HBD 0, PSA 39.19, QED 0.74
Compound (SMILES): CCn1ncc(Cl)c1C(=O)Nc1cc(Cl)ccc1Cl
InChIKey: UGBQEMSWVDTYMP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.59, ALogP 4.12, HBA 3, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): O=C(CSc1nc2ccccc2nc1Cc1ccccc1)NCc1ccccc1Cl
InChIKey: LZIYWMAQYFSHRJ-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 433.96, ALogP 5.28, HBA 4, HBD 1, PSA 54.88, QED 0.4
Compound (SMILES): CCCCCOc1ccc(/C=C/C(=O)Nc2sc(C)c(C)c2C(=O)OCC)cc1OC
InChIKey: VXJXBTICVNJXIY-ACCUITESSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 445.58, ALogP 5.77, HBA 6, HBD 1, PSA 73.86, QED 0.27
Compound (SMILES): Cn1c(=O)c2c(nc(SCc3ccccc3F)n2C)n(C)c1=O
InChIKey: YWYRHKHXFIPGGC-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 334.38, ALogP 1.4, HBA 7, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): Cc1csc2nc(CSc3nc4ccccc4o3)c(Br)n12
InChIKey: AMEGAZZKWMTEOC-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 49400 nM (pChEMBL 4.309999942779541)
Descriptors: MW 380.29, ALogP 4.9, HBA 6, HBD 0, PSA 43.33, QED 0.47
Compound (SMILES): CCOC(=O)c1sc2ncnc(N3CCN(CC)CC3)c2c1C
InChIKey: GZJTYOUUBWZRCG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.45, ALogP 2.32, HBA 7, HBD 0, PSA 58.56, QED 0.8
Compound (SMILES): O=C(c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)N1CCCCC1
InChIKey: YFWVUKZLMVPYKF-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 407.32, ALogP 2.64, HBA 4, HBD 0, PSA 66.92, QED 0.77
Compound (SMILES): CCOc1ccc(CCNS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)cc1OCC
InChIKey: OUFDIDVYRXYIRZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 447.51, ALogP 2.29, HBA 6, HBD 3, PSA 122.83, QED 0.51
Compound (SMILES): CC(CCN1C(Nc2ccccc2)=NC[C@@H]1Cc1ccccc1)c1ccccc1
InChIKey: FCZGBLOBPUZQRI-QBGQUKIHSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 383.54, ALogP 5.58, HBA 3, HBD 1, PSA 27.63, QED 0.58
Compound (SMILES): COc1ccc2oc(C(F)(F)C(F)F)cc(=O)c2c1
InChIKey: KTSWOQXNXPFGIJ-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 276.19, ALogP 3.16, HBA 3, HBD 0, PSA 39.44, QED 0.81
Compound (SMILES): C=CCn1c(=O)c2c3c(sc2n2c(Nc4ccc(OC)cc4)nnc12)CCCC3
InChIKey: UBKYVILFDKCSDL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.5, ALogP 3.92, HBA 8, HBD 1, PSA 73.45, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)cc1OC
InChIKey: CPFCPVDSBBAFBN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.46, ALogP 1.51, HBA 9, HBD 3, PSA 133.39, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Br)cn1)c1ccc([N+](=O)[O-])o1
InChIKey: IWEUGKPFSBXXAK-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 312.08, ALogP 2.6, HBA 5, HBD 1, PSA 98.27, QED 0.69
Compound (SMILES): CCN1CCN(c2ccc(S(=O)(=O)N3CCCC3)cn2)CC1
InChIKey: LFJJFKXFTOTDTJ-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 324.45, ALogP 1.01, HBA 5, HBD 0, PSA 56.75, QED 0.83
Compound (SMILES): COc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccc(N(C)C)cc2)cc1
InChIKey: PPHIALYXFJFLDJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 461.56, ALogP 4.8, HBA 5, HBD 1, PSA 75.02, QED 0.52
Compound (SMILES): CN(C)CCCNC(CC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)O
InChIKey: DSKLWVLQBRMYOB-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 338.36, ALogP 0.92, HBA 6, HBD 3, PSA 124.81, QED 0.33
Compound (SMILES): Cc1cc(CNC(=O)COc2ccc([N+](=O)[O-])cc2)c2ccccc2n1
InChIKey: IGTJLYKPSIGFFI-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 351.36, ALogP 3.15, HBA 5, HBD 1, PSA 94.36, QED 0.54
Compound (SMILES): COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)c1
InChIKey: ADUGANGEOJGLTL-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 442.26, ALogP 2.32, HBA 7, HBD 2, PSA 115.85, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)Cc2nnc(SCC(=O)c3ccc(Br)cc3)n2C)cc1Cl
InChIKey: NUOUQLYTAUGOCC-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 493.81, ALogP 4.7, HBA 6, HBD 1, PSA 76.88, QED 0.38
Compound (SMILES): CNC(=O)[C@H]1O[C@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@@H](O)[C@@H]1O
InChIKey: HUJXGQILHAUCCV-NUXNZHGMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 510.29, ALogP 0.41, HBA 9, HBD 4, PSA 134.42, QED 0.36
Compound (SMILES): COc1ccc(CCc2nnc(CCC(=O)NCc3cnc4ccccn34)o2)cc1
InChIKey: SRLOLJNHGROPOE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 405.46, ALogP 2.76, HBA 7, HBD 1, PSA 94.55, QED 0.46
Compound (SMILES): Oc1nc2ccccc2n1C1=CCNCC1
InChIKey: YFEOSTXFQCDCAR-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 215.26, ALogP 1.58, HBA 4, HBD 2, PSA 50.08, QED 0.76
Compound (SMILES): Cc1ccn(CCC(=O)N2c3ccccc3CC2C)n1
InChIKey: NYLFOEQMLDJFBN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 269.35, ALogP 2.56, HBA 3, HBD 0, PSA 38.13, QED 0.86
Compound (SMILES): Cc1cccc2c1nc(-c1ccccc1)n1cnnc21
InChIKey: BRAOGSLDBHJUMR-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 260.3, ALogP 3.25, HBA 4, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): CCCCCC(=O)Nc1nc2ccccc2[nH]1
InChIKey: WLDSGCLNTDHYSA-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 231.3, ALogP 3.08, HBA 2, HBD 2, PSA 57.78, QED 0.78
Compound (SMILES): CCOc1cc(CNC(=O)Cn2c(=O)c3cccn3c3ccc(F)cc32)cc(OCC)c1OCC
InChIKey: WBDJLYPJGSZRPC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 481.52, ALogP 3.91, HBA 7, HBD 1, PSA 83.2, QED 0.37
Compound (SMILES): Cc1cccc(Oc2nc(-c3ccncc3)nc3ccccc23)c1
InChIKey: MKRCEEXQXFSFKQ-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 313.36, ALogP 4.79, HBA 4, HBD 0, PSA 47.9, QED 0.55
Compound (SMILES): CNC(=O)c1cc2c(s1)-c1ccccc1CC2
InChIKey: ADOUOUVBTDMDIV-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 243.33, ALogP 2.87, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): C=CCNC(=S)NNC(=O)c1ccccc1
InChIKey: NJHFFIMIGRYNKP-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 235.31, ALogP 0.98, HBA 2, HBD 3, PSA 53.16, QED 0.42
Compound (SMILES): O=C(Nc1ccc(OCc2cc(=O)n3ccsc3n2)cc1)c1ccc(F)cc1
InChIKey: JHSKFIVJDOBKIP-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 395.42, ALogP 3.73, HBA 6, HBD 1, PSA 72.7, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2ccc(F)cc2)C(=O)NCc2ccncc2)cc1
InChIKey: VBBVHGKJOPKBIR-STZFKDTASA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 389.43, ALogP 3.62, HBA 3, HBD 2, PSA 71.09, QED 0.63
Compound (SMILES): CCOC(=O)C(CC(=O)Nc1nc(C(C)=O)c(C)s1)C(C)c1ccccc1
InChIKey: NAPVPXHJOKEVDL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.49, ALogP 3.97, HBA 6, HBD 1, PSA 85.36, QED 0.55
Compound (SMILES): CN1CCN(C(=O)CN2C(=O)CC(C)(C)S(=O)(=O)c3ccccc32)CC1
InChIKey: XOLAHJYRNYKBMA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 379.48, ALogP 0.75, HBA 5, HBD 0, PSA 78, QED 0.76
Compound (SMILES): O=C(OCc1cccc(F)c1)c1ccc2c(c1)-c1ccccc1C2=O
InChIKey: QRNJQRRSWNYGEZ-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 332.33, ALogP 4.39, HBA 3, HBD 0, PSA 43.37, QED 0.52
Compound (SMILES): O=C(O)C(=O)O.Oc1ccccc1NCC(O)Cn1ccc2ccccc21
InChIKey: NXSLHBJYAFYTIX-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 282.34, ALogP 2.82, HBA 4, HBD 3, PSA 57.42, QED 0.63
Compound (SMILES): O=S(=O)(c1cccc(-c2cn3cccnc3n2)c1)N1CCCCCC1
InChIKey: NDMORWZVQFSYND-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 356.45, ALogP 2.96, HBA 5, HBD 0, PSA 67.57, QED 0.72
Compound (SMILES): CCOC(=O)C1SC2(C(F)F)CC1(O)c1c(c(OC)c3occc3c1OC)O2
InChIKey: UVSRNJPOKWRXBT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.4, ALogP 3.06, HBA 8, HBD 1, PSA 87.36, QED 0.74
Compound (SMILES): O=C(CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1)NCCc1cccnc1
InChIKey: PIBQIWKIGDALQA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 412.49, ALogP 4.01, HBA 5, HBD 1, PSA 80.91, QED 0.45
Compound (SMILES): O=C(Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1)c1ccc(N2C(=O)CCC2=O)cc1
InChIKey: TYWWHFTVOYQXKL-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 436.54, ALogP 3.91, HBA 6, HBD 1, PSA 92.26, QED 0.73
Compound (SMILES): CC1(C)SC(=S)N(c2ccccc2)C1/[N+]([O-])=C/c1cccc([N+](=O)[O-])c1
InChIKey: BKGHXCZAKDLDTK-UNOMPAQXSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.49, ALogP 4.17, HBA 5, HBD 0, PSA 72.45, QED 0.2
Compound (SMILES): CC1CCCCN1CCNc1nc(S)nc2ccccc12
InChIKey: UZXYPFJZCQUKEU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.45, ALogP 3.2, HBA 5, HBD 2, PSA 41.05, QED 0.67
Compound (SMILES): COC(=O)C(C)Oc1cc(C)cc2oc(=O)c3c(c12)CCC3
InChIKey: QRCKQKAKRXQMDE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.33, ALogP 2.53, HBA 5, HBD 0, PSA 65.74, QED 0.64
Compound (SMILES): COc1ccc2nc(NC3=NCN(CC4CCCO4)CN3)nc(C)c2c1
InChIKey: BDNPTTURBQFPIJ-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 356.43, ALogP 1.71, HBA 8, HBD 2, PSA 83.9, QED 0.86
Compound (SMILES): Cc1ccc(-c2nc(C[S+]([O-])CC(=O)N3CCN(c4ccc(Cl)cc4)CC3)c(C)o2)cc1
InChIKey: MCWNYIPHCGGILN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 472.01, ALogP 4.21, HBA 5, HBD 0, PSA 72.64, QED 0.5