lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(-n2nnnc2SCC(=O)c2ccc(NC(C)=O)cc2)c1
InChIKey: NINLYLRGDBASKU-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 383.43, ALogP 2.6, HBA 8, HBD 1, PSA 99, QED 0.49
Compound (SMILES): COCC(=O)n1nc(NCc2ccc(OC)cc2)nc1NCc1ccc(OC)cc1
InChIKey: FNUKYNYXVWGTEW-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 411.46, ALogP 2.81, HBA 9, HBD 2, PSA 99.53, QED 0.53
Compound (SMILES): CC1CCN(C(=O)c2ccc(SCc3ccccc3F)c([N+](=O)[O-])c2)CC1
InChIKey: OGRHYQWSIHRSBS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.46, ALogP 4.9, HBA 4, HBD 0, PSA 63.45, QED 0.42
Compound (SMILES): Cc1cccc(NC(=O)C(Cc2ccccc2)N2Cc3ccccc3C2=O)c1C
InChIKey: ROUUDNBOVMMWNR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.48, ALogP 4.51, HBA 2, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): CN1CCC(=NNC(=O)CSc2ccc(Cl)cc2)CC1
InChIKey: CKGDEJDOJRCKET-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 311.84, ALogP 2.63, HBA 4, HBD 1, PSA 44.7, QED 0.69
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4cccc(C#N)c4)c(=O)n(CCC#N)c3n2)cc1
InChIKey: XLURVOPEHLTVFE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.42, ALogP 3.44, HBA 9, HBD 0, PSA 126.71, QED 0.46
Compound (SMILES): COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(C)(=O)=O)c(OC)c1
InChIKey: WWGALILRTFNMQB-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 422.46, ALogP 1.88, HBA 7, HBD 1, PSA 103.4, QED 0.73
Compound (SMILES): CCC(CC)C(=O)Nc1cccc(-c2nc3ncccn3c2C)c1
InChIKey: KFRCSJQWUIDIHH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 322.41, ALogP 4.08, HBA 4, HBD 1, PSA 59.29, QED 0.77
Compound (SMILES): Cn1cc(Cl)c(C(=O)Nc2cnn(Cc3ccc(F)cc3)c2)n1
InChIKey: NMDBSDXWHHOKRA-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 333.75, ALogP 2.71, HBA 5, HBD 1, PSA 64.74, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NC3CCCc4ccccc43)CC2)c(C)c1
InChIKey: APBSRRFXRYKZRG-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 441.6, ALogP 2.8, HBA 4, HBD 1, PSA 69.72, QED 0.77
Compound (SMILES): Cc1ccc(-n2c(S)nnc2Cc2ccccc2)c(C)c1
InChIKey: XUPOZVFXHIGJQT-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 295.41, ALogP 3.76, HBA 4, HBD 1, PSA 30.71, QED 0.75
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc(NCc3ccccc3)ncn2)cc1
InChIKey: QROTUEJLMMUKHA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.41, ALogP 3.46, HBA 4, HBD 1, PSA 58.12, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1C
InChIKey: FELJTHBPLKQFSY-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 435.98, ALogP 2.97, HBA 4, HBD 1, PSA 69.72, QED 0.76
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nnc(-c3ccc(F)cc3)c3ccccc23)cc1OC
InChIKey: XTUPOXAXDLKUAS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 477.56, ALogP 4.9, HBA 6, HBD 1, PSA 73.34, QED 0.35
Compound (SMILES): Cc1c(NC2=C(Cl)C(=O)N(c3ccccc3Cl)C2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: HGMKIEWRWGHMGW-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 443.29, ALogP 3.57, HBA 6, HBD 1, PSA 76.34, QED 0.63
Compound (SMILES): O=C(Nc1nccs1)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1nccs1
InChIKey: YCPJNKGWWAAPDR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.32, ALogP 3.08, HBA 6, HBD 2, PSA 83.98, QED 0.73
Compound (SMILES): CCc1ccccc1Nc1nc2ccccc2n1CC
InChIKey: WURZSJRNDTUOPC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 265.36, ALogP 4.36, HBA 3, HBD 1, PSA 29.85, QED 0.76
Compound (SMILES): Cn1cc(CNC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)cn1
InChIKey: XGNKAVROPWIFLU-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 421.3, ALogP 4.33, HBA 4, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): CC1(C)CC(N2CCN(c3ccccc3)CC2)=CC(=[N+]2CCCC2)C1.[I-]
InChIKey: VOFWQTDTAYNVDH-UHFFFAOYSA-M
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 338.52, ALogP 3.76, HBA 2, HBD 0, PSA 9.49, QED 0.76
Compound (SMILES): COc1ccc(N2C(=O)C3CCCN3C2c2cccc(OC)c2OC)cc1
InChIKey: RQTDPQXSQZQYCA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 368.43, ALogP 3.22, HBA 5, HBD 0, PSA 51.24, QED 0.81
Compound (SMILES): COc1ccc(C(c2c(O)ccc3ccccc23)N2CCOCC2)c(OC)c1
InChIKey: MCQQTDAWUXZMTO-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 379.46, ALogP 3.98, HBA 5, HBD 1, PSA 51.16, QED 0.73
Compound (SMILES): O=c1cc(Cn2ccnc2)c2cc3c(cc2o1)CCC3
InChIKey: XNTYGTIXNHKBCE-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 266.3, ALogP 2.53, HBA 4, HBD 0, PSA 48.03, QED 0.67
Compound (SMILES): CCOc1ccc(NC(=O)Nc2ccccc2C(N)=O)cc1
InChIKey: UAQMNNPDEMCBIP-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 299.33, ALogP 2.83, HBA 3, HBD 3, PSA 93.45, QED 0.79
Compound (SMILES): O=C(c1ccc(COc2ccccc2Cl)o1)N1CCN(c2ccccc2)CC1
InChIKey: FHNBKGNZARSYOB-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 396.87, ALogP 4.47, HBA 4, HBD 0, PSA 45.92, QED 0.64
Compound (SMILES): O=[N+]([O-])c1ccc(C(c2sc3nc(-c4ccco4)nn3c2O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIKey: HMEKHCWEIFQPHK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 537, ALogP 5.23, HBA 10, HBD 1, PSA 113.18, QED 0.23
Compound (SMILES): CC1=[N+]([O-])C2(CCCC2)[N+]([O-])=C1c1ccccc1
InChIKey: MAHQFZCTVDFVNK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 244.29, ALogP 2.24, HBA 2, HBD 0, PSA 52.14, QED 0.56
Compound (SMILES): COc1cc(C(CCN2CCCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc(OC)c1OC
InChIKey: IQNOCJOXCXCTPY-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 559.66, ALogP 6.12, HBA 8, HBD 0, PSA 79.6, QED 0.2
Compound (SMILES): O=Cc1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIKey: YYQMCEXJWQWUFK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.22, ALogP 3.11, HBA 6, HBD 0, PSA 112.58, QED 0.47
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc(-c3ccncc3)no2)c1
InChIKey: IMSXHNJZMPDAEB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 268.23, ALogP 2.71, HBA 6, HBD 0, PSA 94.95, QED 0.53
Compound (SMILES): Cc1ccc(-c2nnc(-c3ccc(NC(=O)Cc4cccs4)cc3)o2)cc1
InChIKey: LRZDWJSTQDTGRF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 375.45, ALogP 4.95, HBA 5, HBD 1, PSA 68.02, QED 0.54
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc([N+](=O)[O-])cc1
InChIKey: WHDVTOHVLBQCAP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.36, ALogP 3.29, HBA 3, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): CSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)S1
InChIKey: JKOVWEGAILYUQO-YWEYNIOJSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 279.34, ALogP 2.75, HBA 6, HBD 0, PSA 47.89, QED 0.74
Compound (SMILES): O=C1c2c(O)cc(O)cc2O[C@@]12c1c(cc(O)c3c1O[C@H](c1ccc(O)cc1)[C@@H](O)C3)O[C@@H]2c1ccc(O)cc1
InChIKey: BYBKYSAHKVMKNH-KAXVLVORSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 542.5, ALogP 3.86, HBA 10, HBD 6, PSA 166.14, QED 0.22
Compound (SMILES): COc1cc(OC)c(NC(=O)c2cc3c(s2)-c2ccc(Cl)cc2SC3)cc1Cl
InChIKey: SIQRKNVMYTWKLD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 452.38, ALogP 6.6, HBA 5, HBD 1, PSA 47.56, QED 0.48
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2ccc(COc3ccccc3[N+](=O)[O-])o2)cc1
InChIKey: BLRXOTSKXPWMML-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.36, ALogP 4.22, HBA 6, HBD 1, PSA 111.68, QED 0.37
Compound (SMILES): Cc1nc2cc(-c3ccccc3)nn2c(C)c1CCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: WMTOCMUGZAWBFJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 439.56, ALogP 4.29, HBA 5, HBD 0, PSA 53.74, QED 0.47
Compound (SMILES): CCOC(=O)c1ccc(NC(S)=NC2CCCC2)cc1
InChIKey: SOAOAKAMIDBDNS-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 292.4, ALogP 3.5, HBA 3, HBD 2, PSA 50.69, QED 0.39
Compound (SMILES): CC(C)C12CN3CC(C(C)C)(CN(C1)C3c1ccccc1)C2O
InChIKey: UNSVBIQMIGGMDJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 314.47, ALogP 2.98, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): O=C(CSCc1ccc([N+](=O)[O-])cc1)NC1CCCCCC1
InChIKey: YDXWJKVHNABSIB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.43, ALogP 3.67, HBA 4, HBD 1, PSA 72.24, QED 0.49
Compound (SMILES): Cc1ccc(-n2ncc3c(=O)n(CC(=O)N4CCCCCC4)cnc32)cc1
InChIKey: AYDJCJLWNASLKU-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 365.44, ALogP 2.29, HBA 6, HBD 0, PSA 73.02, QED 0.71
Compound (SMILES): OCCN(Cc1ccccc1)Cc1cccc(C(F)(F)F)c1
InChIKey: GWUZQIJVTPWLKW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.33, ALogP 3.7, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CC(C)(C)c1ccc2c(c1)N(CC(=O)NCCCN1CCN(c3ccccc3F)CC1)C(=O)CO2
InChIKey: WBSQVLGNFZXWGY-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 482.6, ALogP 3.18, HBA 5, HBD 1, PSA 65.12, QED 0.61
Compound (SMILES): O=C(Nc1c(C(=O)NCc2ccco2)cnn1-c1ccccc1)c1cccc(F)c1
InChIKey: AEJPPJWLDYNVNO-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.4, ALogP 3.79, HBA 5, HBD 2, PSA 89.16, QED 0.51
Compound (SMILES): CCOc1ncccc1C(=O)NCC1(N2CCOCC2)CCCCC1
InChIKey: AGWNXEZBKRJITH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.46, ALogP 2.25, HBA 5, HBD 1, PSA 63.69, QED 0.86
Compound (SMILES): COc1cc(OC)c(NC(=O)c2c(N3CCCC3=O)c3cc(C)ccc3n2C)cc1Cl
InChIKey: GSVFXWBUWMHRHQ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 441.92, ALogP 4.54, HBA 5, HBD 1, PSA 72.8, QED 0.63
Compound (SMILES): CCC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NCc1cccs1
InChIKey: BYVGVYCVFJGXSL-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 379.29, ALogP 3.76, HBA 6, HBD 1, PSA 68.29, QED 0.78
Compound (SMILES): Clc1cccc(-c2cc3nc4c(c(N5CCN(c6cnccn6)CC5)n3n2)CCCC4)c1
InChIKey: OGFCBIAVPJCCDX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 445.96, ALogP 4.05, HBA 7, HBD 0, PSA 62.45, QED 0.47
Compound (SMILES): CCn1c(=O)cc(SCC(=O)Nc2cccc(C)n2)c2ccccc21
InChIKey: FIBXOXHUYNBORP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 353.45, ALogP 3.46, HBA 5, HBD 1, PSA 63.99, QED 0.71
Compound (SMILES): CCCN1CCN(C(S)=Nc2ccc3nc(N4CCN(CC)CC4)cc(C)c3c2)CC1
InChIKey: RZCWMDFCFUXRLU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.66, ALogP 3.63, HBA 5, HBD 1, PSA 38.21, QED 0.44
Compound (SMILES): Cc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(N)=O)cc1
InChIKey: BBOVVLFZRDBTNS-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 371.44, ALogP 2.9, HBA 6, HBD 2, PSA 85.83, QED 0.62
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(F)cc1F
InChIKey: WFKFRMPJGUSURB-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 316.35, ALogP 4.21, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: UVTCWXAHSUAYJB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 469.52, ALogP 2.57, HBA 7, HBD 0, PSA 102.18, QED 0.58
Compound (SMILES): Cc1cc(SCC2=NNC(=O)C2)c(Cl)cc1Cl
InChIKey: PVNMONRFCZGVLG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 289.19, ALogP 3.27, HBA 3, HBD 1, PSA 41.46, QED 0.87
Compound (SMILES): CC1(C)Cc2c(C#N)c(NCCc3ccccc3)nc(-c3ccco3)c2CO1
InChIKey: ZICILCWQDGGMQM-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 373.46, ALogP 4.72, HBA 5, HBD 1, PSA 71.08, QED 0.7
Compound (SMILES): COc1ccc(C2N(c3cc(C)on3)C(=O)C3CCCN32)cc1OC
InChIKey: OLSHJOCGNSBGCP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 343.38, ALogP 2.51, HBA 6, HBD 0, PSA 68.04, QED 0.85
Compound (SMILES): Cc1c(C(=O)NCCC2=CCCCC2)cccc1[N+](=O)[O-]
InChIKey: QIDABXJLBCWPLB-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 288.35, ALogP 3.52, HBA 3, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)C2c2ccc(F)cc2)cc1
InChIKey: VKPFZNOZNKUKLT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 429.44, ALogP 2.81, HBA 6, HBD 2, PSA 96.3, QED 0.45
Compound (SMILES): Cc1nc(-c2cccc(S(=O)(=O)N3CCC(C(=O)NCc4ccccc4Cl)CC3)c2)no1
InChIKey: QASPJNZPSOFJDT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 474.97, ALogP 3.42, HBA 6, HBD 1, PSA 105.4, QED 0.59
Compound (SMILES): CCC1C(=NO)C(CC)C(c2ccccc2)NC1c1ccccc1
InChIKey: CKEIFXSNZGOKPW-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 322.45, ALogP 4.95, HBA 3, HBD 2, PSA 44.62, QED 0.62
Compound (SMILES): COC(=O)C(F)(F)Sc1c(C)[nH]c2ccccc12
InChIKey: SXPRPSIWSHFDTE-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 271.29, ALogP 3.33, HBA 3, HBD 1, PSA 42.09, QED 0.69
Compound (SMILES): CCCN1C(=O)SC(CC(=O)Nc2ccc(C)cc2)C1=O
InChIKey: QASNAFUDTKQERE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 306.39, ALogP 2.8, HBA 4, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): O=C1/C(=C/c2cc([N+](=O)[O-])ccc2Cl)N2CCC1CC2
InChIKey: REMVAFSAHRIGFD-JYRVWZFOSA-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 292.72, ALogP 2.88, HBA 4, HBD 0, PSA 63.45, QED 0.48
Compound (SMILES): COc1ccc2cc(S(=O)(=O)N3CCN(C)CC3)ccc2c1
InChIKey: UICJHFCWRLKNQU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.41, ALogP 1.78, HBA 4, HBD 0, PSA 49.85, QED 0.86
Compound (SMILES): CC(=O)N(Cc1cccnc1)c1nc2cc(C)cc(C)c2s1
InChIKey: HBMMWXMFCOCUJG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.41, ALogP 3.86, HBA 4, HBD 0, PSA 46.09, QED 0.74
Compound (SMILES): OCC#CCSc1nnc(-c2ccccc2Br)o1
InChIKey: BZMNKKGYGFVYLE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.19, ALogP 2.59, HBA 5, HBD 1, PSA 59.15, QED 0.69
Compound (SMILES): O=C(O)CSCc1nc2ccccc2[nH]1
InChIKey: BLUMZAJRPJMXSA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 222.27, ALogP 1.88, HBA 3, HBD 2, PSA 65.98, QED 0.83
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)Nc1ccc(C)cc1
InChIKey: HGLUEDHTRALQAV-LBPRGKRZSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.39, ALogP 2.41, HBA 4, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): COc1cc(C(Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)C(=O)NCC2CCCO2)cc(OC)c1OC
InChIKey: FBEFAGBQMWADJQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 561.7, ALogP 3.58, HBA 8, HBD 2, PSA 115.43, QED 0.43
Compound (SMILES): Cc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2s1
InChIKey: DVJDZLANQYACDV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 313.34, ALogP 3.77, HBA 5, HBD 1, PSA 85.13, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)COc2ccccc2[N+](=O)[O-])nc1
InChIKey: UJCXEWYNJHOPQD-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 287.28, ALogP 2.32, HBA 5, HBD 1, PSA 94.36, QED 0.67
Compound (SMILES): CCCCOC(=S)NC(=O)c1sc2ccccc2c1Cl
InChIKey: IRZLKGUEQKQZAJ-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 327.86, ALogP 4.39, HBA 4, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): O=c1c2cc(NC(=S)NCc3cccnc3)ccc2nc2n1CCCCC2
InChIKey: COVXQURWHYHDMN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.49, ALogP 3, HBA 5, HBD 2, PSA 71.84, QED 0.68
Compound (SMILES): Cc1ccc(-c2ccnc3nc(-n4cccc4)nn23)o1
InChIKey: HKXNBTTVDSJQGN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 265.28, ALogP 2.48, HBA 6, HBD 0, PSA 61.15, QED 0.56
Compound (SMILES): Cc1nc2ccccn2c1C(=O)CSc1ccccc1
InChIKey: FARUBGQZBUXMEL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 282.37, ALogP 3.62, HBA 4, HBD 0, PSA 34.37, QED 0.54
Compound (SMILES): Cc1cc(NC(=O)CCCC(=O)NCc2cccs2)no1
InChIKey: KOWZUUSYBCLNIB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 307.38, ALogP 2.47, HBA 5, HBD 2, PSA 84.23, QED 0.82
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C(/CC)NCc2cc(OC)cc(OC)c2)C1=O
InChIKey: FJYDIHGTMMOLMQ-FOCLMDBBSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.41, ALogP 1.72, HBA 6, HBD 2, PSA 96.97, QED 0.41
Compound (SMILES): COc1ccc2c(c1)CC(C1(O)C(=O)Nc3ccccc31)C2=O
InChIKey: KPDIELDEQWIYKQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 309.32, ALogP 1.89, HBA 4, HBD 2, PSA 75.63, QED 0.89
Compound (SMILES): COc1ccccc1NC(=O)c1c(NCc2ccc(C)o2)sc2c1CCCCC2
InChIKey: NKVJTHZKSFHVOJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.54, ALogP 5.79, HBA 5, HBD 2, PSA 63.5, QED 0.5
Compound (SMILES): C=C1CCC2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1COc1cc(=O)oc2ccccc12
InChIKey: WLYRUZQGIVCRDD-LYRWJQICSA-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 382.5, ALogP 4.94, HBA 4, HBD 1, PSA 59.67, QED 0.6
Compound (SMILES): COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CCN1CCSCC1
InChIKey: RULKMOWAVBILNY-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 377.47, ALogP 2.34, HBA 6, HBD 2, PSA 83.66, QED 0.75
Compound (SMILES): COc1cc(/C=C/c2ccc3c([N+](=O)[O-])cccc3n2)ccc1OCC(=O)O
InChIKey: LWTHWWUDJAWPEX-FNORWQNLSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 380.36, ALogP 3.79, HBA 6, HBD 1, PSA 111.79, QED 0.49
Compound (SMILES): COC(=O)c1ccc(CSc2nc(C(F)(F)F)c3c(c2C#N)CCC3)o1
InChIKey: ATBWDYOAJMTKRZ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 382.36, ALogP 4.13, HBA 6, HBD 0, PSA 76.12, QED 0.58
Compound (SMILES): O=C(CCC1CC(=O)Nc2ccccc21)NCc1ccc(F)cc1
InChIKey: PGQCPRQUOLNANV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.37, ALogP 3.35, HBA 2, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): CCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OCC)C1c1ccccc1
InChIKey: ULYPIXORALMQAH-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 343.42, ALogP 3.39, HBA 5, HBD 0, PSA 55.84, QED 0.77
Compound (SMILES): Cc1cc(C)cc(NC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIKey: GUJNOLPIDMOSGI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 367.45, ALogP 3.38, HBA 4, HBD 1, PSA 54.04, QED 0.9
Compound (SMILES): COc1ccc(NC(=O)CC2SC(NCc3ccccc3OC)=NC2=O)cc1
InChIKey: HZFILLMEURYCSF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.47, ALogP 2.82, HBA 6, HBD 2, PSA 89.02, QED 0.74
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(C)cc2)nc2nc3c(cc2c1=O)COC(C)(C)C3
InChIKey: GJHZBZALLPQMIG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 438.55, ALogP 3.7, HBA 7, HBD 1, PSA 86.11, QED 0.48
Compound (SMILES): N#C/C(=C\c1cn(-c2ccccc2)nc1-c1cccnc1)c1nnc2n1CCCCC2
InChIKey: PNORMLPDUNNLHB-XMHGGMMESA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.48, ALogP 4.32, HBA 7, HBD 0, PSA 85.21, QED 0.47