lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1cnccn1
InChIKey: VBSDKURYHIMVMC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 417.49, ALogP 1.35, HBA 7, HBD 1, PSA 104.73, QED 0.78
Compound (SMILES): Cc1nn(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1-c1c(F)cccc1F
InChIKey: BUZKQBDXWSEHCV-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 346.29, ALogP 2.58, HBA 6, HBD 0, PSA 82.96, QED 0.54
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cccnc1NCCc1ccccc1
InChIKey: CGFSMNRSALVFLW-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 385.39, ALogP 5.01, HBA 3, HBD 2, PSA 54.02, QED 0.63
Compound (SMILES): CCOC(=O)CC1Sc2ccccc2NC1=O
InChIKey: RLTFSIFTPSJBLB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 251.31, ALogP 2.05, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): COC(=O)/C=C/COc1ccccc1[N+](=O)[O-]
InChIKey: TXPBVOLPRBZKTB-QPJJXVBHSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 237.21, ALogP 1.7, HBA 5, HBD 0, PSA 78.67, QED 0.34
Compound (SMILES): Cn1cc(-c2nnnn2-c2ccccc2)c(=O)c2ccccc21
InChIKey: YUZJFTHFOPYYSB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 303.33, ALogP 2.18, HBA 6, HBD 0, PSA 65.6, QED 0.57
Compound (SMILES): CN(C)c1ccc(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QQKZFAXPFFBJBQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.42, ALogP 1.2, HBA 6, HBD 2, PSA 118.8, QED 0.73
Compound (SMILES): CCn1c2ccc(Cl)cc2c2nc3ccccc3nc21
InChIKey: NQVKNMMSJMBTSN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 281.75, ALogP 4.41, HBA 3, HBD 0, PSA 30.71, QED 0.52
Compound (SMILES): O=C1CCC(CCC(=O)N2CCCC(C(=O)c3ccc(Cl)cc3)C2)=NN1
InChIKey: IXRYOIUUTNEDEA-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 375.86, ALogP 2.81, HBA 4, HBD 1, PSA 78.84, QED 0.8
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: JAMNJEGSXPYZRE-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  1093 nM (pChEMBL 5.960999965667725)
Descriptors: MW 355.35, ALogP 2.32, HBA 5, HBD 1, PSA 101.78, QED 0.67
Compound (SMILES): CCCCCN(C(=O)NC(=O)NC1C2CC3CC(C2)CC1C3)S(C)(=O)=O
InChIKey: MQHSAUVPLHLUJO-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 385.53, ALogP 2.68, HBA 4, HBD 2, PSA 95.58, QED 0.69
Compound (SMILES): CC(C)CCOC(=O)C1C2C=CC3(CN(Cc4cccs4)C(=O)C13)O2
InChIKey: QSPUODWHQMJTCS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 361.46, ALogP 2.62, HBA 5, HBD 0, PSA 55.84, QED 0.58
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N(Cc1ccco1)c1ccc(O)cc1
InChIKey: ACQXRJPXLVSBIT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 362.21, ALogP 5.14, HBA 3, HBD 1, PSA 53.68, QED 0.7
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12
InChIKey: ODBRNZZJSYPIDI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 448.38, ALogP -0.2, HBA 11, HBD 8, PSA 201.28, QED 0.25
Compound (SMILES): COc1cccc(N2CCc3c(C)nc4ccc(Cl)cc4c32)c1
InChIKey: CCROLCXCZVRRLJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 324.81, ALogP 4.9, HBA 3, HBD 0, PSA 25.36, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)CN(C)CC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1
InChIKey: VIBSAJALPGTGPO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 496.59, ALogP 3.03, HBA 6, HBD 2, PSA 108.05, QED 0.45
Compound (SMILES): CC(C)(C)C(=O)NC1CCN(C(=O)N2CCCC2)CC1
InChIKey: GHAOTOKRBIABFN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 281.4, ALogP 1.83, HBA 2, HBD 1, PSA 52.65, QED 0.8
Compound (SMILES): Cc1ccc2nc(-c3ccc4c(c3)OCCO4)cc(C(=O)O)c2c1
InChIKey: CPQLGWOPVRFZGJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 321.33, ALogP 3.68, HBA 4, HBD 1, PSA 68.65, QED 0.78
Compound (SMILES): COc1ccc(-c2csc3ncnc(N4CCN(c5ccccc5Cl)CC4)c23)cc1
InChIKey: CQVBKWSQOMDHSP-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response Follow up to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1915, 1914, 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 6675 nM (pChEMBL 5.179999828338623)
Descriptors: MW 436.97, ALogP 5.35, HBA 6, HBD 0, PSA 41.49, QED 0.43
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(OC)cc2OC)nn1-c1ccc(C(=O)O)cc1
InChIKey: AKLWHCLVFSITCG-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.4, ALogP 3.43, HBA 7, HBD 1, PSA 99.88, QED 0.61
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)c4ccccc4F)ccc3n2)CC1
InChIKey: HWRUNWBXXHIFEV-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 392.48, ALogP 4.08, HBA 4, HBD 1, PSA 48.47, QED 0.73
Compound (SMILES): OCC1CCCN(c2ncnc3scc(-c4ccccc4)c23)C1
InChIKey: DPNXCAIGIMLFBE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.44, ALogP 3.57, HBA 5, HBD 1, PSA 49.25, QED 0.8
Compound (SMILES): O=C(CCSCc1ccc(Cl)cc1)NCc1ccco1
InChIKey: WVFTXDYEJYFYJR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.82, ALogP 3.87, HBA 3, HBD 1, PSA 42.24, QED 0.79
Compound (SMILES): COc1cc(NC(S)=NCCSc2ccc(C)cc2)cc(OC)c1
InChIKey: WEHJVNLQLSHZLQ-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 362.52, ALogP 4.5, HBA 4, HBD 2, PSA 42.85, QED 0.25
Compound (SMILES): Cc1ccccc1Nc1nc(-c2sc(NC(=O)c3cccc(Cl)c3)nc2C)cs1
InChIKey: YEHFGMYLZOMBNR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.98, ALogP 6.53, HBA 6, HBD 2, PSA 66.91, QED 0.37
Compound (SMILES): O=C(O)CC1Oc2ccc(Cl)cc2NC1=O
InChIKey: MOZBBVBSBDWULD-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 241.63, ALogP 1.51, HBA 3, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): Cn1cc(CCNC(=O)CC2C(=O)NCCN2Cc2cccc(Oc3ccccc3)c2)cn1
InChIKey: WVWKTXARJBFMAM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 447.54, ALogP 2.26, HBA 6, HBD 2, PSA 88.49, QED 0.53
Compound (SMILES): C=CCn1c(SCC#N)nc2ccccc2c1=O
InChIKey: SQZYTLZVEIXADS-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 257.32, ALogP 2.2, HBA 5, HBD 0, PSA 58.68, QED 0.48
Compound (SMILES): CC1(C)CCC(=O)N(c2ccccc2)C1=O
InChIKey: WMACAISSTVTPEW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 217.27, ALogP 2.37, HBA 2, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): O=C(CCCSc1nc2ccccc2[nH]1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: IMTLAJUSIIVOOU-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 425.51, ALogP 3.69, HBA 6, HBD 1, PSA 95.37, QED 0.27
Compound (SMILES): CC(C)NC(=O)NC(=O)CSc1nnc(-c2ccccc2F)n1N
InChIKey: GUWAKMINTJJVIB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.4, ALogP 1.12, HBA 7, HBD 3, PSA 114.93, QED 0.55
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\NC(=O)N(Cc3ccc(F)cc3)C2=O)o1
InChIKey: ZCLCEOWKKQHMNP-ODLFYWEKSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 420.4, ALogP 4.19, HBA 4, HBD 2, PSA 99.85, QED 0.48
Compound (SMILES): COc1ccc(C(=O)C2CCCN(C(=O)c3ccc(CSC)o3)C2)cc1F
InChIKey: GIDJQIGKOLYMRS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 391.46, ALogP 4.03, HBA 5, HBD 0, PSA 59.75, QED 0.7
Compound (SMILES): COc1ccc(CCNc2cc(N3CCN(C(=O)c4ccc(C)cc4)CC3)ccc2[N+](=O)[O-])cc1OC
InChIKey: NJVBNYKAAWIDBZ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 504.59, ALogP 4.54, HBA 7, HBD 1, PSA 97.18, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1
InChIKey: WLMVQBJIMXLVCX-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q2Q167
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high-throughput dose response assay to identify inhibitors of Hepatitis C Virus (HCV) core protein dimerization. (Class of assay: confirmatory) [Related pubchem assays: 2152 (Confirmation screen (HCV dimerization inhibitors).), 1899 (Primary screen (HCV dimerization inhibitors).), 1911 (Summary AID.)]
Measurement: IC50 > 49751 nM (pChEMBL 4.302999973297119)
Descriptors: MW 457.53, ALogP 2.34, HBA 5, HBD 2, PSA 126.64, QED 0.61
Compound (SMILES): C=CCSc1nnc2c(n1)OC(c1ccccn1)N(C(C)=O)c1ccccc1-2
InChIKey: UKBNWFLFPSDVEU-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 391.46, ALogP 3.66, HBA 7, HBD 0, PSA 81.1, QED 0.5
Compound (SMILES): Cc1ccc2nsnc2c1NC(=O)c1cncc(Br)c1
InChIKey: IKYHJCHPPXENSP-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 349.21, ALogP 3.41, HBA 5, HBD 1, PSA 67.77, QED 0.77
Compound (SMILES): O=C(CNC(=O)c1ccco1)NCC(=O)OC(C(=O)c1ccccc1)c1ccc(Cl)cc1
InChIKey: LDUVVAIPRODZKM-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 454.87, ALogP 2.95, HBA 6, HBD 2, PSA 114.71, QED 0.38
Compound (SMILES): O=C(NNS(=O)(=O)c1cccc(Cl)c1)c1cc(-c2ccc(F)cc2)nc2ccccc12
InChIKey: HEHXYSKARXVRRV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 455.9, ALogP 4.32, HBA 4, HBD 2, PSA 88.16, QED 0.44
Compound (SMILES): CC(C)(C)n1cnc2cc(NC(=O)c3ccccc3)ccc21
InChIKey: HFHQDLGZKRIPTP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 293.37, ALogP 4.04, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): NC(=O)c1ccsc1NC(=O)CSc1ccccc1F
InChIKey: QCRYHXGNKYPRAR-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 310.38, ALogP 2.72, HBA 4, HBD 2, PSA 72.19, QED 0.83
Compound (SMILES): C=CCNC(=O)c1onc(CSc2ccc(Cl)cc2)c1C(=O)O
InChIKey: CWROXKCEDFUMML-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 352.8, ALogP 3.23, HBA 5, HBD 2, PSA 92.43, QED 0.59
Compound (SMILES): O=C(CN1CCCC1)Nc1ccc(Oc2ccc(NC(=O)CN3CCCC3)cc2)cc1
InChIKey: TYFPXMFXJNYUAA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.53, ALogP 3.55, HBA 5, HBD 2, PSA 73.91, QED 0.68
Compound (SMILES): CCCNC(=O)CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O
InChIKey: MCHZNHHIIVRMTF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 328.37, ALogP 1.16, HBA 3, HBD 3, PSA 94.3, QED 0.69
Compound (SMILES): O=C(Nc1ncc2c(n1)-c1ccccc1CC2)c1ccc(Cl)cc1
InChIKey: LQUOMFWYFCWNQK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.79, ALogP 4.15, HBA 3, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): OCCNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCC3
InChIKey: ZTDHVDAGPTYZFR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 371.47, ALogP 1.97, HBA 8, HBD 2, PSA 83.4, QED 0.73
Compound (SMILES): COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(O)c2)c([N+](=O)[O-])cc1OC
InChIKey: GSQDZWSSGMPLGA-YBFXNURJSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 463.45, ALogP 3.73, HBA 7, HBD 3, PSA 140.03, QED 0.26
Compound (SMILES): COc1cc(CSc2nc[nH]n2)c(OC)cc1CSc1nc[nH]n1
InChIKey: RERXLIQDIRLVSN-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 364.46, ALogP 2.52, HBA 8, HBD 2, PSA 101.6, QED 0.59
Compound (SMILES): CCc1ccc(OCC(=O)NNC(=O)c2cc(C)[nH]n2)cc1
InChIKey: XTLJZZDJJTWZBL-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 302.33, ALogP 1.12, HBA 4, HBD 3, PSA 96.11, QED 0.72
Compound (SMILES): COc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1
InChIKey: GQBGRTHOHGQVMF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.42, ALogP 2.7, HBA 5, HBD 0, PSA 72.91, QED 0.6
Compound (SMILES): CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCC(C)=O
InChIKey: SZCLXKSMYLDZBB-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 322.36, ALogP 3.99, HBA 4, HBD 0, PSA 56.51, QED 0.67
Compound (SMILES): Cc1ccn2c(C(=O)CSc3ccccc3)c(C)nc2c1
InChIKey: CDBQPALJQSMKSD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.39, ALogP 3.93, HBA 4, HBD 0, PSA 34.37, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)/C=C/c2ccc(Br)o2)cc1S(=O)(=O)N(C)C
InChIKey: LUCCZMYRCSOOJK-VQHVLOKHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 471.33, ALogP 2.8, HBA 6, HBD 1, PSA 105.92, QED 0.49
Compound (SMILES): O=C(CSc1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: MOAJUWCZSDEERL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 394.49, ALogP 2.45, HBA 4, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): Cc1ccc(NC2CCCN(C(=O)c3cn(C)c4ccccc34)C2)cc1C
InChIKey: IGHGJSNFCFMHKF-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 8181 nM (pChEMBL 5.090000152587891)
Descriptors: MW 361.49, ALogP 4.51, HBA 3, HBD 1, PSA 37.27, QED 0.75
Compound (SMILES): N#Cc1ccc(-c2nc3cc(C#N)c(C#N)cc3nc2-c2ccccc2)cc1C#N
InChIKey: ARJWZNCNXWRXKN-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 382.39, ALogP 4.45, HBA 6, HBD 0, PSA 120.94, QED 0.5
Compound (SMILES): O=C(CN(C(=O)c1csnn1)c1cccc2c1CCCC2)NC1CCCC1
InChIKey: IPSWKGQPGCYNLS-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 384.51, ALogP 3.12, HBA 5, HBD 1, PSA 75.19, QED 0.86
Compound (SMILES): C=CCn1c(C)cc(C(=O)COC(=O)/C=C/c2ccc(OC)cc2)c1C
InChIKey: ZUBRVZHOGDIPNQ-DHZHZOJOSA-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 353.42, ALogP 3.74, HBA 5, HBD 0, PSA 57.53, QED 0.31
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)NCc2cccnc2)cc1
InChIKey: YCSMPDAXQSKDJJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.48, ALogP 2.89, HBA 5, HBD 2, PSA 97.39, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)CCSc2nnc(O)n2-c2ccc3c(c2)OCCO3)cc1
InChIKey: DOPNHGVCZZIOOY-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 433.51, ALogP 2.62, HBA 9, HBD 1, PSA 103.54, QED 0.59
Compound (SMILES): CC(C)N1CCCC(CNC(=O)CCc2nnc(CCCCc3ccccc3)o2)C1
InChIKey: QYEKTTLOOHVOEH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.58, ALogP 3.8, HBA 5, HBD 1, PSA 71.26, QED 0.57
Compound (SMILES): CCOC(=O)c1cnc(SCC(=O)c2ccc(Cl)cc2)nc1N
InChIKey: RWEGNOZRNYDHCA-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 351.82, ALogP 2.86, HBA 7, HBD 1, PSA 95.17, QED 0.37
Compound (SMILES): CC1CCC2C(=O)N(c3cccc(OS(=O)(=O)c4ccccc4)c3)C(=O)C2C1
InChIKey: FZGFGVIPUOFCHL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.47, ALogP 3.38, HBA 5, HBD 0, PSA 80.75, QED 0.58
Compound (SMILES): C=CCc1ccc(OCC(O)COCC)c(OC)c1
InChIKey: DMCMPDJEQZVXQN-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 266.34, ALogP 2.2, HBA 4, HBD 1, PSA 47.92, QED 0.7
Compound (SMILES): CCc1nc(N2CCCCC2)c2oc3ccccc3c2n1.Cl
InChIKey: KHNUYEOWWDGRFN-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 281.36, ALogP 3.93, HBA 4, HBD 0, PSA 42.16, QED 0.71
Compound (SMILES): O=C(NC(=S)NNC(=O)c1ccc(Cl)cc1Cl)c1cccnc1
InChIKey: ZMMQNEGRPHQCHH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 369.23, ALogP 2.34, HBA 4, HBD 3, PSA 83.12, QED 0.56
Compound (SMILES): Oc1nncc2c3ccccc3n(Cc3cccc(Cl)c3)c12
InChIKey: CAGQVVSZSXIJEC-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 309.76, ALogP 3.99, HBA 4, HBD 1, PSA 50.94, QED 0.61
Compound (SMILES): COc1ccc(Br)cc1CN(C)CC(=O)Nc1ccccc1Cl
InChIKey: XUBIQCZEADDOOG-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 397.7, ALogP 4.18, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(NC(=O)CN1C(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: FHIBYCFBVXRDCO-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 441.49, ALogP 3.4, HBA 4, HBD 2, PSA 95.58, QED 0.57
Compound (SMILES): Cc1noc(/C=C/c2cccs2)c1S(=O)(=O)N1CCC(C(=O)NCCCN2CCCC(C)C2)CC1
InChIKey: IXYMTARGRYZLSM-CMDGGOBGSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 520.72, ALogP 3.85, HBA 7, HBD 1, PSA 95.75, QED 0.5
Compound (SMILES): CC1(O)N(CCC(=O)Nc2cccc(F)c2)C(=O)OC12CCCCC2
InChIKey: NMRNKNBTRGDHGU-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 350.39, ALogP 3.02, HBA 4, HBD 2, PSA 78.87, QED 0.87
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc1
InChIKey: RPSCHYBLUOUJPD-AQTBWJFISA-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 = 1879 nM (pChEMBL 5.730000019073486)
Descriptors: MW 456.55, ALogP 4.01, HBA 6, HBD 2, PSA 95.94, QED 0.46
Compound (SMILES): O=C(Cc1ccccc1)N1CCC(c2nc(-c3ccc(F)cc3)no2)CC1
InChIKey: YVEUUHAFDYEHHN-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 365.41, ALogP 3.82, HBA 4, HBD 0, PSA 59.23, QED 0.71
Compound (SMILES): Cc1cccc(C(=N)NOC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIKey: NCNCRHBAHDSGJG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 312.41, ALogP 3.58, HBA 3, HBD 2, PSA 62.18, QED 0.5
Compound (SMILES): O=C(C(=C1N(Cc2ccc(Cl)nc2)CCN1Cc1ccc(Cl)nc1)[N+](=O)[O-])C(Cl)Cl
InChIKey: NDLFQDKIDJREOU-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 2033 nM (pChEMBL 5.690000057220459)
Descriptors: MW 491.16, ALogP 3.92, HBA 7, HBD 0, PSA 92.47, QED 0.19
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2
InChIKey: GSVLSUMHZMIPFW-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 425.51, ALogP 4.86, HBA 3, HBD 1, PSA 45.23, QED 0.5
Compound (SMILES): CCn1c(N)c(C(=O)Nc2ccccc2C(=O)OC)sc1=S
InChIKey: CUCSQWAVBHNDTG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 337.43, ALogP 2.92, HBA 7, HBD 2, PSA 86.35, QED 0.66
Compound (SMILES): CN1c2ccccc2C(=O)NC1c1ccc([N+](=O)[O-])s1
InChIKey: DSEZEYASLFCOFQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 289.32, ALogP 2.53, HBA 5, HBD 1, PSA 75.48, QED 0.68
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(C)cc3)o2)sc(C(C)=O)c1C
InChIKey: ZUMGSFWYTIKUKA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 459.55, ALogP 4.53, HBA 9, HBD 1, PSA 111.39, QED 0.3
Compound (SMILES): CCN(C(=O)CSc1cc(C)c2ccccc2n1)C1CCS(=O)(=O)C1
InChIKey: ARVGDSNXAZCJFC-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 378.52, ALogP 2.67, HBA 5, HBD 0, PSA 67.34, QED 0.75
Compound (SMILES): CCn1c(=O)c(C(=O)NCc2ccccc2)c(O)c2ccccc21
InChIKey: YVGJTXCNSBEFAL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.36, ALogP 2.66, HBA 4, HBD 2, PSA 71.33, QED 0.78
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2ccccc2N2CCOCC2)C(C)C)c1
InChIKey: FPBSMRYTIJPQED-QFIPXVFZSA-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 441.53, ALogP 2.93, HBA 6, HBD 2, PSA 89.13, QED 0.65
Compound (SMILES): Cc1nnc(NN/C=C2\C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)c3ccccc32)nc1O
InChIKey: YGRKHORYTAKXFM-YBEGLDIGSA-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 456.38, ALogP 3.05, HBA 8, HBD 3, PSA 120.34, QED 0.31
Compound (SMILES): Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)NCc2ccccc2Cl)cc1
InChIKey: VCKDOSXSIDDWGL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 428.87, ALogP 4, HBA 6, HBD 1, PSA 90.66, QED 0.55
Compound (SMILES): CCOC(=O)N1CCC(Nc2nc3ccccc3n3nnnc23)CC1
InChIKey: BJXTZJRYXWCOAG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.38, ALogP 1.71, HBA 8, HBD 1, PSA 97.54, QED 0.77
Compound (SMILES): Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)N2CCn3c2nc2ccccc23)CC1
InChIKey: LKQOSSLCMSQWIE-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 = 14150 nM (pChEMBL 4.849999904632568)
Descriptors: MW 428.52, ALogP 1.82, HBA 6, HBD 1, PSA 104.19, QED 0.69
Compound (SMILES): Clc1ccc2c(NCc3ccco3)ncnc2c1
InChIKey: VWTCONAFMPUDRV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 259.7, ALogP 3.49, HBA 4, HBD 1, PSA 50.95, QED 0.78
Compound (SMILES): CC(=O)OC1C2CCCC1C(N1CCCC1)CC2.Cl
InChIKey: FXWGQNJVMSZFTM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 251.37, ALogP 2.59, HBA 3, HBD 0, PSA 29.54, QED 0.71