lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: REIDSGGUBCJVQW-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  227 nM (pChEMBL 6.644000053405762)
Descriptors: MW 452.52, ALogP 6.41, HBA 2, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): Cc1ccc(-c2nnc(-n3ncc(C#N)c3N)c3ccccc23)cc1C
InChIKey: LEDNXTIYDIZSHN-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 340.39, ALogP 3.55, HBA 6, HBD 1, PSA 93.41, QED 0.6
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1cccc2cc3ccccc3cc12
InChIKey: VZXTYHSPZZIJRW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 332.38, ALogP 2.91, HBA 3, HBD 2, PSA 58.2, QED 0.31
Compound (SMILES): O=S(=O)(Nc1cccnc1)c1cc(Cl)cc(Cl)c1O
InChIKey: UFMJEJYNFWHVDB-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.17, ALogP 2.89, HBA 4, HBD 2, PSA 79.29, QED 0.91
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCc2ccccc2)C1c1cccnc1)c1ccco1
InChIKey: POGSBIMVYXWKSS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 374.4, ALogP 3.5, HBA 5, HBD 1, PSA 83.64, QED 0.67
Compound (SMILES): Nc1n[nH]c(SCc2c(Cl)cccc2Cl)n1
InChIKey: QBRKGCKKPOXXRO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 275.16, ALogP 2.99, HBA 4, HBD 2, PSA 67.59, QED 0.84
Compound (SMILES): CCc1c(O)nc(SCC(=O)NCc2ccco2)nc1O
InChIKey: BPRKMSWQGRRROF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 309.35, ALogP 1.45, HBA 7, HBD 3, PSA 108.48, QED 0.55
Compound (SMILES): C=CCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccncc2)c1
InChIKey: OHMKVEWWMYBGEC-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 416.43, ALogP 4.02, HBA 6, HBD 1, PSA 92.87, QED 0.44
Compound (SMILES): CCOC(=O)NC(=O)COC(=O)Cc1cc(OC)c(OC)c(OC)c1
InChIKey: PADHEIZCLBAYPF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 355.34, ALogP 1.07, HBA 8, HBD 1, PSA 109.39, QED 0.69
Compound (SMILES): COc1cc(C=O)c(Br)cc1OCc1ccc(C)cc1
InChIKey: OEFMEZNPKYBIKX-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 335.2, ALogP 4.16, HBA 3, HBD 0, PSA 35.53, QED 0.77
Compound (SMILES): CCOc1ccc(N2CC(C(=O)OCC(=O)c3ccc(OC)cc3)CC2=O)cc1
InChIKey: NIYSNDXREZUQFW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 397.43, ALogP 2.87, HBA 6, HBD 0, PSA 82.14, QED 0.5
Compound (SMILES): COCCCNc1nc2c(c(=O)n(Cc3ccc(F)cc3)c(=O)n2C)n1C
InChIKey: LVAQWEHGWZYTIC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 375.4, ALogP 1.07, HBA 8, HBD 1, PSA 83.08, QED 0.62
Compound (SMILES): Cc1nnc(NC(=O)c2ccccc2Br)s1
InChIKey: XREOVJFBGANJDQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.17, ALogP 2.86, HBA 4, HBD 1, PSA 54.88, QED 0.93
Compound (SMILES): Cc1ccc(C)n1-c1sc2c(c1C#N)CCCC2
InChIKey: QOWIPZWEXCPCKF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 256.37, ALogP 3.91, HBA 3, HBD 0, PSA 28.72, QED 0.76
Compound (SMILES): CC1(C)C(=O)C(c2ccccc2)=C2CN3C(=O)N(CCc4ccccc4)C(=O)C3(Cc3ccc(F)cc3)C=C21
InChIKey: BLYVIEVFMLNMLL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 520.6, ALogP 5.62, HBA 3, HBD 0, PSA 57.69, QED 0.4
Compound (SMILES): O=C(c1cccnc1)N1CCN(C(=O)c2ccccc2F)CC1
InChIKey: UUOMKIDRRNMGHT-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 313.33, ALogP 1.82, HBA 3, HBD 0, PSA 53.51, QED 0.85
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2
InChIKey: KKTASDANKZZOIJ-GQCTYLIASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 311.29, ALogP 3.26, HBA 5, HBD 0, PSA 78.67, QED 0.37
Compound (SMILES): CCCCOC(=O)n1c(=S)oc2cc(Cl)ccc21
InChIKey: SERKGZVEUSVOMO-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 285.75, ALogP 4.4, HBA 5, HBD 0, PSA 44.37, QED 0.62
Compound (SMILES): COCc1cc(O)nc(Nc2nc(C)c3ccccc3n2)n1
InChIKey: CHQQSFFTTUPHPM-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 297.32, ALogP 2.32, HBA 7, HBD 2, PSA 93.05, QED 0.76
Compound (SMILES): Cn1c(=O)n(-c2ccccc2)c(=O)c2c3c(sc21)COC(C)(C)C3
InChIKey: LQZPTOSJRTZBTO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 342.42, ALogP 2.6, HBA 6, HBD 0, PSA 53.23, QED 0.68
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)COc1ccccn1
InChIKey: GXBQZENVAVWGQL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 251.29, ALogP 1.08, HBA 4, HBD 2, PSA 80.32, QED 0.84
Compound (SMILES): COc1ccc(CNC(=O)COC(=O)c2ccccn2)cc1
InChIKey: IHWCIFWUTXMJBF-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 300.31, ALogP 1.56, HBA 5, HBD 1, PSA 77.52, QED 0.82
Compound (SMILES): O=C(O)CSc1ncnc2sc3c(c12)CCC3
InChIKey: ONJKWIFDXTTZGO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 266.35, ALogP 2.36, HBA 5, HBD 1, PSA 63.08, QED 0.68
Compound (SMILES): CCOC(=O)c1nnn(-c2nonc2N)c1CSc1ccccc1
InChIKey: PXXBAGPRDBVGPA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 346.37, ALogP 1.7, HBA 10, HBD 1, PSA 121.95, QED 0.52
Compound (SMILES): CC1CCCN(CCCNC(=O)c2ccc3c(c2)N(Cc2cccc(Cl)c2)C(=O)c2ccccc2S3(=O)=O)C1
InChIKey: BIODQAZDEDVLGU-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 566.12, ALogP 5.19, HBA 5, HBD 1, PSA 86.79, QED 0.4
Compound (SMILES): Cc1ccsc1C(C(=O)NC1CCCCC1)N(C(=O)c1csnn1)C1CC1
InChIKey: XUTBZDOSXOVHLE-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 87750 nM (pChEMBL 4.059999942779541)
Descriptors: MW 404.56, ALogP 3.7, HBA 6, HBD 1, PSA 75.19, QED 0.8
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: PZWVVGZPTUNFHO-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 398.49, ALogP 2.67, HBA 4, HBD 2, PSA 95.16, QED 0.69
Compound (SMILES): Cn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1ccccn1
InChIKey: OCUSDZCWHOGJLW-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 328.37, ALogP 2.99, HBA 6, HBD 0, PSA 60.67, QED 0.53
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)cc1
InChIKey: MJYVIAGIXQQKFR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.32, ALogP 2.64, HBA 6, HBD 1, PSA 86.73, QED 0.91
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1ccc2ncccc2c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: SXGVPWBSDOQTOM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 499.62, ALogP 4, HBA 9, HBD 0, PSA 81.43, QED 0.38
Compound (SMILES): CCCn1nnnc1SCC(=O)N(C(C)C)C(C)C
InChIKey: QPTDBWSBYPTZIJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.42, ALogP 1.82, HBA 6, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): Cc1nnc(N2CCN(C(=O)Nc3cc(F)ccc3F)CC2)c2nn(-c3ccc(Cl)cc3)c(C)c12
InChIKey: DXVMVOMCKJUKEQ-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 497.94, ALogP 4.72, HBA 6, HBD 1, PSA 79.18, QED 0.44
Compound (SMILES): COc1cc(C(=O)OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccc1OCc1c(C)noc1C
InChIKey: BRSAEAWSHDEEOC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 490.42, ALogP 4, HBA 9, HBD 1, PSA 118.35, QED 0.47
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Br)cc1)NCc1cccs1
InChIKey: PGBJDOCJZGEQEM-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 47976 nM (pChEMBL 4.320000171661377)
Descriptors: MW 388.31, ALogP 2.99, HBA 4, HBD 1, PSA 63.24, QED 0.83
Compound (SMILES): CCOC(=O)c1nnc2ccnn2c1N
InChIKey: QJDZRXLGQGLJIY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 207.19, ALogP -0.12, HBA 7, HBD 1, PSA 95.4, QED 0.69
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)N2CCOCC2)n1-c1ccc(F)cc1
InChIKey: IINOLHNNCITGNB-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 415.49, ALogP 2.29, HBA 7, HBD 0, PSA 65.18, QED 0.58
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3cn4cccnc4n3)c2)CC1
InChIKey: GDXKGQFTVDRJLP-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 414.49, ALogP 2.36, HBA 7, HBD 0, PSA 93.87, QED 0.6
Compound (SMILES): O=C(Nc1c(-c2ccccc2)nc2ccc(Cl)cn12)c1cccs1
InChIKey: QOZGWYLHQYAJPU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.83, ALogP 4.97, HBA 4, HBD 1, PSA 46.4, QED 0.56
Compound (SMILES): CCOC(=O)c1cnn(-c2ccc(Cl)cc2)c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: FTFRUAZNRHXYCR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 433.94, ALogP 4.82, HBA 6, HBD 0, PSA 73.66, QED 0.65
Compound (SMILES): N#Cc1cc(Oc2ccc3ccccc3c2)c(-n2nnc3ccccc32)cc1C#N
InChIKey: XLTNAIOXUGRQAI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 387.4, ALogP 5.11, HBA 6, HBD 0, PSA 87.52, QED 0.43
Compound (SMILES): O=C(CSc1nc2ccccc2o1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: WVAJAPBGFRSAFD-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 387.89, ALogP 3.92, HBA 5, HBD 0, PSA 49.58, QED 0.63
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3ccccc3)n2CC(=O)NCCc2ccccc2)n(C)c1=O
InChIKey: WDFXZWLDQMJZGA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 460.54, ALogP 1.45, HBA 8, HBD 2, PSA 102.95, QED 0.39
Compound (SMILES): CCCCCCC1(C)N=C(S)N(c2ccccc2)N1
InChIKey: SICFWIJQWWRONM-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 277.44, ALogP 3.98, HBA 3, HBD 2, PSA 27.63, QED 0.61
Compound (SMILES): CC(C)CN(CC(C)C)C(=O)CS(=O)(=O)Cc1ccccc1
InChIKey: ZQQFXVIQPWCOCQ-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 325.47, ALogP 2.74, HBA 3, HBD 0, PSA 54.45, QED 0.74
Compound (SMILES): Oc1ccc(-c2nc(-c3ccccc3)c(-c3ccc(Br)cc3)[nH]2)cc1
InChIKey: RQDWUBPWKGKAFS-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 391.27, ALogP 5.88, HBA 2, HBD 2, PSA 48.91, QED 0.46
Compound (SMILES): Cc1ccc(Cl)c2c1NC(=O)C2(O)CC(=O)c1ccc(Br)cc1
InChIKey: BLJCAQMCELSKMR-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 394.65, ALogP 3.82, HBA 3, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): Cc1ccc(Nc2c(-c3ccc(N(C)C)cc3)nc3ccccn23)cc1
InChIKey: HIGQZVUDPATZLF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 342.45, ALogP 5.12, HBA 4, HBD 1, PSA 32.57, QED 0.56
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)Cc2c(F)cccc2Cl)C1
InChIKey: LKUFXEYHUPUOOX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 327.78, ALogP 2.82, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): COc1ccc(NC(=S)/N=C(\N)Nc2nc(C)c3ccc(C)cc3n2)cc1
InChIKey: QPHMDKRQOBRGDK-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 380.48, ALogP 3.38, HBA 4, HBD 3, PSA 97.45, QED 0.36
Compound (SMILES): COCC(=O)N1CCC(Oc2ccc(C(=O)NCc3cc(C)no3)cc2)CC1
InChIKey: JDVYEDPMUITFOW-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 387.44, ALogP 1.93, HBA 6, HBD 1, PSA 93.9, QED 0.78
Compound (SMILES): CCOc1ccccc1N1CCN(C(=O)C(Sc2ccccc2)c2ccccc2)CC1
InChIKey: CVDCNSWAKGHLPW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 432.59, ALogP 5.27, HBA 4, HBD 0, PSA 32.78, QED 0.48
Compound (SMILES): Cl.N=C(N)SCc1cccc2ccccc12
InChIKey: OCYPZQNUUNGIBW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 216.31, ALogP 2.97, HBA 2, HBD 2, PSA 49.87, QED 0.6
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)n1
InChIKey: LRHZCQDKVODEHX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 498.56, ALogP 2.31, HBA 8, HBD 1, PSA 119.83, QED 0.5
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(Br)s1)NCc1ccc2c(c1)OCO2
InChIKey: KVXIJSFKDMIRHE-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 433.31, ALogP 1.83, HBA 6, HBD 2, PSA 93.73, QED 0.73
Compound (SMILES): O=C(c1ccc(F)cc1)[C@@H]1[C@@H](c2ccco2)C2(C(=O)c3ccccc3C2=O)C2c3ccccc3C=NN21
InChIKey: JFBRTGRVLAIKJV-SDVJBAMBSA-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 490.49, ALogP 5.22, HBA 6, HBD 0, PSA 79.95, QED 0.29
Compound (SMILES): Cc1cc(C(=O)CCl)c(C)n1CCc1ccc(F)cc1
InChIKey: HNAVZTPPCSBHJP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 293.77, ALogP 3.91, HBA 2, HBD 0, PSA 22, QED 0.61
Compound (SMILES): COc1cc(CN2CCN(C(=O)c3cccc4ccccc34)CC2)cc(OC)c1O.O=C(O)C(=O)O
InChIKey: MVDJRUSXZGGLNZ-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 406.48, ALogP 3.52, HBA 5, HBD 1, PSA 62.24, QED 0.7
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccco3)cc2)ncn1
InChIKey: IJXVMESYMSVXMF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 433.47, ALogP 2.01, HBA 8, HBD 3, PSA 135.45, QED 0.5
Compound (SMILES): CC(=O)NCCSC(=O)c1ccc(F)cc1
InChIKey: VUDYJYOWGBGHIB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 241.29, ALogP 1.84, HBA 3, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): CNC(=O)c1sccc1SCc1c(Cl)cccc1Cl
InChIKey: GJIDJZFFJQXZJF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.28, ALogP 4.71, HBA 3, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): Cc1nnc(Nc2ccc(C(=O)O)cc2)nc1O
InChIKey: GNPSXYPWOCQOSZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 246.23, ALogP 1.33, HBA 6, HBD 3, PSA 108.23, QED 0.75
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)cc1)Nc1ccccc1C(=O)NCCCN1CCOCC1
InChIKey: OUTSZKAXSRSZIE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 488.59, ALogP 4.36, HBA 5, HBD 3, PSA 91.93, QED 0.37
Compound (SMILES): Cn1c2ccccc2c2c(C(=O)NCCCN3CCCC3=O)cn(C3CCCCC3)c(=O)c21
InChIKey: NHPXICYPOACOOF-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 448.57, ALogP 3.74, HBA 5, HBD 1, PSA 76.34, QED 0.58
Compound (SMILES): O=C(Cc1cccs1)N1CCCC(c2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)C1
InChIKey: VVZNVRLAEDGUIC-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 452.52, ALogP 3.12, HBA 8, HBD 1, PSA 97.03, QED 0.5
Compound (SMILES): Cc1ccc(/C=C/c2ccc(=O)n(Cc3ccccc3Cl)n2)cc1
InChIKey: MLAWQUOXQLKZAF-ZHACJKMWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.82, ALogP 4.42, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): O=S(=O)(c1cccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c1)N1CCOCC1
InChIKey: WCGDVPSQFXIICA-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 464.61, ALogP 2.35, HBA 5, HBD 0, PSA 83.99, QED 0.66
Compound (SMILES): CCC(c1ccccc1)c1nc(-c2ccccn2)no1
InChIKey: UWJDXBMJSWLFMS-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 265.32, ALogP 3.67, HBA 4, HBD 0, PSA 51.81, QED 0.72
Compound (SMILES): COCCCn1c(=S)[nH]c2ncccc2c1=O
InChIKey: DFJOEJYJCUNXCN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 251.31, ALogP 1.49, HBA 5, HBD 1, PSA 59.91, QED 0.66
Compound (SMILES): Cc1cc(Cc2cc(Cc3cc(C)cc(C(C)(C)C)c3O)c(C)cc2C)c(O)c(C(C)(C)C)c1
InChIKey: KPIWBQQKOPSARL-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 458.69, ALogP 8.11, HBA 2, HBD 2, PSA 40.46, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1)C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCCCCO)O1
InChIKey: LTUMHZCUFSNUCK-HTAPYJJXSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 411.45, ALogP 3.56, HBA 6, HBD 2, PSA 86.25, QED 0.65
Compound (SMILES): COc1ccc(C(=O)n2nc(C)cc2Nc2ccccc2)cc1
InChIKey: LLIDJFAPQTUFDW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.35, ALogP 3.63, HBA 5, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): COCC(C)NC(=O)CCS(=O)(=O)c1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1
InChIKey: MKYUQMHSEIPNGO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1263, 920, 862, 1303, 1310 ]
Measurement: IC50 = 11870 nM (pChEMBL 4.929999828338623)
Descriptors: MW 461.46, ALogP 2.49, HBA 7, HBD 1, PSA 107.48, QED 0.57
Compound (SMILES): O=C(NCCc1ccccc1)c1c(F)cccc1F
InChIKey: PORBEPWKQBWEGX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 261.27, ALogP 2.94, HBA 1, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): CCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc2c(c1)OCO2
InChIKey: OAWJIKBJAUTBLS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.46, ALogP 3.87, HBA 8, HBD 0, PSA 84.06, QED 0.42
Compound (SMILES): O=C(Nc1ccccn1)c1ccc([N+](=O)[O-])cc1Cl
InChIKey: XGPUXKZIFSNHJV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 277.67, ALogP 2.9, HBA 4, HBD 1, PSA 85.13, QED 0.69
Compound (SMILES): Cc1cc(C)c(NC(=O)CC(C)(C)C)c(Cl)c1
InChIKey: QEJBGYQXOYBBOU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 253.77, ALogP 4.33, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1
InChIKey: ARFZSWSLCQJSPT-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  7164 nM (pChEMBL 5.144999980926514)
Descriptors: MW 351.32, ALogP 2.63, HBA 7, HBD 1, PSA 120.02, QED 0.43
Compound (SMILES): O=C(Nc1ccc2c(c1)nc1n2CCN(C2CCCCC2)C1)c1ccco1
InChIKey: NUGDFQNHGFYHFK-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 364.45, ALogP 4.03, HBA 5, HBD 1, PSA 63.3, QED 0.76
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(=O)n(C)c1=O
InChIKey: JRXVCGDWEJPMDT-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 444.45, ALogP 1.92, HBA 9, HBD 1, PSA 126.28, QED 0.37
Compound (SMILES): O=C(c1ccc(CS(=O)(=O)c2ccccc2)o1)N1CCN(c2ncccn2)CC1
InChIKey: WQWSMEQTNZQZRA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.47, ALogP 2.01, HBA 7, HBD 0, PSA 96.61, QED 0.63
Compound (SMILES): O=C(c1ccc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)cc1)c1cccc(F)c1
InChIKey: ZSYADOPSFBNGTL-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 424.42, ALogP 4.3, HBA 3, HBD 0, PSA 40.62, QED 0.59
Compound (SMILES): Cc1ccc(-c2nc(N)sc2-c2ccc(C)cc2)cc1
InChIKey: DLANDBNUPHBVOL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 280.4, ALogP 4.68, HBA 3, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)C(Cc2ccccc2)n2cccc2)cc1
InChIKey: AOMJSBXVZNFOGU-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 304.39, ALogP 4.22, HBA 2, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): CCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1
InChIKey: HLIRPTGOHQGREF-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 431.51, ALogP 3.48, HBA 5, HBD 1, PSA 82.85, QED 0.65
Compound (SMILES): N#Cc1c2n(c3c(=O)n(CC(=O)c4ccc(Br)cc4)cnc13)CCCC2
InChIKey: BNHRLUIOKBHZFN-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 411.26, ALogP 3.05, HBA 6, HBD 0, PSA 80.68, QED 0.62
Compound (SMILES): COc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3cccc(OC)c3)c2=O)cc1
InChIKey: WYWOEKNVHDORMZ-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 431.45, ALogP 2.81, HBA 7, HBD 1, PSA 91.56, QED 0.51
Compound (SMILES): O=C(NC1CCCCC1)C(c1cccnc1)N(C(=O)CCl)c1ccccc1Cl
InChIKey: XYTPUKIFEDFZFG-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 420.34, ALogP 4.5, HBA 3, HBD 1, PSA 62.3, QED 0.7
Compound (SMILES): CCCCC(=O)Nc1cc(N(C)C)nc2ccccc12
InChIKey: WMOYXQAXSRDESI-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 271.36, ALogP 3.43, HBA 3, HBD 1, PSA 45.23, QED 0.91
Compound (SMILES): COc1ccc(CCN(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)cc1OC
InChIKey: IRAVNNDCJUDUCP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 486.57, ALogP 2.85, HBA 7, HBD 2, PSA 123, QED 0.47
Compound (SMILES): CC(=O)Nc1sc(NC(=O)c2ccco2)nc1-c1cccs1
InChIKey: OVMOOYIZJLAFOT-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 333.39, ALogP 3.68, HBA 6, HBD 2, PSA 84.23, QED 0.76
Compound (SMILES): CC(OC(=O)c1cccc(NS(C)(=O)=O)c1)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: UWRANEOUFWFWAI-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 447.51, ALogP 2.08, HBA 7, HBD 2, PSA 114.04, QED 0.62
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2cc(=O)c3ccccc3o2)cc1
InChIKey: BYAGNCQBQKVKRT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 448.5, ALogP 4.26, HBA 5, HBD 1, PSA 96.69, QED 0.48
Compound (SMILES): O=C(CSc1ncnc2scc(-c3ccccc3)c12)Nc1ccc(C(=O)O)cc1
InChIKey: GMSGDTOFAVSQFR-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 421.5, ALogP 4.79, HBA 6, HBD 2, PSA 92.18, QED 0.34