lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCNc1c(-c2ccc(SC3CCCCC3)cc2)nc2ccccn12.O=C(O)C(F)(F)F
InChIKey: LCSJTGWWEOSOCZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 379.57, ALogP 6.64, HBA 4, HBD 1, PSA 29.33, QED 0.47
Compound (SMILES): CCc1noc(C)c1C(=O)Nc1nc2ccc(F)cc2s1
InChIKey: JMZYSVCBMQRXRW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 305.33, ALogP 3.55, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): COc1ccccc1CN1CC[C@@]2(CCCN(C(=O)c3cnccn3)C2)C1
InChIKey: ZONKBPPCLMHWHG-NRFANRHFSA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 366.46, ALogP 2.61, HBA 5, HBD 0, PSA 58.56, QED 0.83
Compound (SMILES): Cc1nc2c(c(C)nn2-c2ccccc2)c(C)c1CCC(=O)NCc1ccccc1
InChIKey: XZRMOWXZELTZMV-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 398.51, ALogP 4.59, HBA 4, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): Cc1cc(=O)cc2oc3cc(N)c(-c4c(C)cc(O)cc4O)c(C)c3nc1-2
InChIKey: NNZHGEUZKBYASA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 362.39, ALogP 3.88, HBA 6, HBD 3, PSA 109.58, QED 0.35
Compound (SMILES): O=C(c1ccccc1Cl)N1CCCC(c2nc(O)c3nnn(Cc4ccc(F)cc4F)c3n2)C1
InChIKey: HWNURGXLHBZLNP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 484.89, ALogP 3.93, HBA 7, HBD 1, PSA 97.03, QED 0.47
Compound (SMILES): COCCn1c(=O)c(-c2ccc(OC)cc2)nc2cnc(N3CCOCC3)nc21
InChIKey: DXJAZZBSJZTGAT-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 397.44, ALogP 1.35, HBA 9, HBD 0, PSA 91.6, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)N2CC3(CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)C2)cc1
InChIKey: UMBIGUSJTJWGPH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 515.45, ALogP 5.5, HBA 3, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): O=C(COc1coc(CN2CCc3ccccc32)cc1=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: NETNGDDNTPTQPR-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 421.41, ALogP 3.13, HBA 7, HBD 1, PSA 114.92, QED 0.46
Compound (SMILES): Cc1c(C(=O)Nc2cccc(C#N)c2)sc2nc3n(c(=O)c12)CCCCC3
InChIKey: UAICWKRSHYMZFV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.46, ALogP 3.62, HBA 6, HBD 1, PSA 87.78, QED 0.74
Compound (SMILES): CCOc1ccc(-c2cnc(NCc3ccc(OC)cc3OC)n2C)cc1
InChIKey: PZBYBVJICGCXKT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.45, ALogP 4.12, HBA 6, HBD 1, PSA 57.54, QED 0.65
Compound (SMILES): CC(C)(C)[C@@H]1CCC(=O)N(CC[C@H](N=[N+]=[N-])c2ccccc2)CC1
InChIKey: DIUXHIQZMQHKSB-SJORKVTESA-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 328.46, ALogP 5.1, HBA 2, HBD 0, PSA 69.07, QED 0.42
Compound (SMILES): CN1CCN(C(=O)c2ccc(-n3c(=S)[nH]c4ccccc4c3=O)cc2)CC1
InChIKey: DLRNIMFFQVLLII-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage counterscreen results from the probe development effort to identify STAT1 inhibitors: luminescence-based cell-based dose response assay for STAT3 inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 920 (Primary screen (STAT1, 1X%INH)), 1310 (Counterscreen (STAT3, 3X%INH)), 1263 (Confirmation screen (STAT1, 3X%INH)), 862 (Primary screen (STAT3, 1X%INH)), 1303 (Counterscreen (NF-kappaB, 3X%INH)), 1803 (Summary (STAT1 inhibitors)), 1411 (Dose Response counterscreen (STAT1, 3XIC50)), 1396 (Dose Response (STAT3, 3XIC50))]
Measurement: IC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 380.47, ALogP 2.44, HBA 5, HBD 1, PSA 61.34, QED 0.69
Compound (SMILES): CN(C)c1ccc(-c2cncnc2NCc2cccs2)cc1
InChIKey: YZFUYCIOXFJFIL-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 310.43, ALogP 3.88, HBA 5, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): Cc1cccc(CN2C(=O)CC(c3ccc(Cl)cc3)c3c(C)nn(-c4nc(C)cc(C)n4)c32)c1
InChIKey: GYDMENIYNZHEAE-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 471.99, ALogP 5.62, HBA 5, HBD 0, PSA 63.91, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCCc4ccccc43)s2)cc1
InChIKey: PTCPTMZHUKAACZ-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 414.51, ALogP 3.24, HBA 6, HBD 1, PSA 92.26, QED 0.66
Compound (SMILES): CCn1ccc2cc(S(=O)(=O)N3CCCN(C(=O)NCCOC)CC3)ccc21
InChIKey: GPSMDTLSROENGE-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 408.52, ALogP 1.71, HBA 5, HBD 1, PSA 83.88, QED 0.74
Compound (SMILES): CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCc3ccc(Br)cc3)cc12
InChIKey: ZSFPQQHDKOMVOG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 481.34, ALogP 6.63, HBA 5, HBD 0, PSA 57.9, QED 0.28
Compound (SMILES): Cc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(C)C(=O)N(Cc4ccccc4)CC(=O)N23)o1
InChIKey: NYYHMNGRDMEGEP-FZONSQQESA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 421.45, ALogP 1.5, HBA 5, HBD 0, PSA 91.14, QED 0.7
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC2(CC1)CCN(C(c1ccccc1)c1ccccc1)CC2
InChIKey: ALHIJKCPHNRYRW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 443.59, ALogP 5.4, HBA 4, HBD 0, PSA 49.58, QED 0.54
Compound (SMILES): Cc1ccccc1C(=O)Nc1c(C)nc(Nc2ccccc2)nc1Nc1ccccc1
InChIKey: JDNPAEKXFFJYMZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 409.49, ALogP 5.83, HBA 5, HBD 3, PSA 78.94, QED 0.37
Compound (SMILES): CC1CCCCN1C(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S+]2[O-]
InChIKey: ZZNOAEUMDVMJKP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 493.03, ALogP 5.68, HBA 3, HBD 0, PSA 63.68, QED 0.44
Compound (SMILES): COc1ccc(-c2nc(C)c(CCNC(=O)c3cccc(C)c3)s2)cc1OC
InChIKey: JOIGNRYECHNANK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.51, ALogP 4.42, HBA 5, HBD 1, PSA 60.45, QED 0.64
Compound (SMILES): Cc1cccc(Oc2nc3c(C)cccn3c(=O)c2/C=C(\C#N)c2nc3ccccc3[nH]2)c1
InChIKey: HZRZCGLPXNVORS-NBVRZTHBSA-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 433.47, ALogP 5.04, HBA 6, HBD 1, PSA 96.07, QED 0.4
Compound (SMILES): O=C(COc1ccccc1Cl)Nc1nnc(S(=O)(=O)N2CCCC2)s1
InChIKey: BJKNPMHCKRLORF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 402.89, ALogP 1.99, HBA 7, HBD 1, PSA 101.49, QED 0.74
Compound (SMILES): CN(C)S(=O)(=O)c1cc(NC(=O)CNCc2ccc(F)cc2)ccc1Cl.O=C(O)C(=O)O
InChIKey: NSGVPYNIGJILGE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 399.88, ALogP 2.46, HBA 4, HBD 2, PSA 78.51, QED 0.75
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4ccc(F)cc4)c(=O)n(Cc4cccs4)c3n2)cc1
InChIKey: ZSODFLAPZWFFEN-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 460.49, ALogP 4.9, HBA 8, HBD 0, PSA 79.13, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)Cc2ccc(-n3c(C)nc4cccnc43)cc2)cc1C
InChIKey: KZZNFWWEZLOVJL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.46, ALogP 4.53, HBA 4, HBD 1, PSA 59.81, QED 0.57
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1C1(C)CC(c2ccc(F)cc2)=NO1
InChIKey: FRHPUIMCSDUPAK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 386.88, ALogP 5.95, HBA 4, HBD 0, PSA 34.48, QED 0.56
Compound (SMILES): CCOc1ccccc1CNC(=O)C1CCN(C(=O)N2CC(CC)Oc3ccc(C)cc32)CC1
InChIKey: SFRHXCNJHOBQQB-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 465.59, ALogP 4.52, HBA 4, HBD 1, PSA 71.11, QED 0.68
Compound (SMILES): C[C@@H]1O[C@@H](O[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@H]2c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: ZROGCCBNZBKLEL-MFSALPCASA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 10220 nM (pChEMBL 4.989999771118164)
Descriptors: MW 450.4, ALogP 0.04, HBA 11, HBD 7, PSA 186.37, QED 0.31
Compound (SMILES): CCC1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(=O)c3c(C)cc(C)cc3o2)cc1
InChIKey: NOJYLLBTGRYJIX-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 468.58, ALogP 4.62, HBA 5, HBD 1, PSA 96.69, QED 0.59
Compound (SMILES): CN(Cc1ccccc1)C(=O)CSc1c2c(nc3ccc(Cl)cc13)CCCC2
InChIKey: NOBZXAMIVOQGPD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.97, ALogP 5.52, HBA 3, HBD 0, PSA 33.2, QED 0.52
Compound (SMILES): CCOC(=O)c1cnc2ccc(OC)cc2c1Nc1cccc(C(C)=O)c1
InChIKey: ISPAXJIZZRIJGE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 364.4, ALogP 4.37, HBA 6, HBD 1, PSA 77.52, QED 0.52
Compound (SMILES): O=C(Nc1cccc(F)c1)c1ccc(-c2ccccc2)s1
InChIKey: QYWPLVHWOMXFPC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.35, ALogP 4.81, HBA 2, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): COC(=O)C(NC(=O)CCc1c(C)nc2c(c(C)nn2-c2ccccc2)c1C)C(C)C
InChIKey: CXFPHIQQHBJHEL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 422.53, ALogP 3.59, HBA 6, HBD 1, PSA 86.11, QED 0.59
Compound (SMILES): CCOC(=O)C1(C)C(C(=O)OC)=C(c2ccc(OC)cc2)c2ccccc2N1C(=O)OC
InChIKey: VFGWFAKECXPBKU-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 29498 nM (pChEMBL 4.53000020980835)
Descriptors: MW 439.46, ALogP 3.58, HBA 7, HBD 0, PSA 91.37, QED 0.52
Compound (SMILES): CCC(Sc1nnc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)n1)C(=O)NC1CCCCC1
InChIKey: IYOAEJBTEBAJTO-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 492.65, ALogP 5.54, HBA 7, HBD 1, PSA 86.23, QED 0.39
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@@H]2SC1.[Na+]
InChIKey: VGEOUKPOQQEQSX-CACIRBSMSA-M
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Activators of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 423.47, ALogP 0.48, HBA 8, HBD 2, PSA 125.9, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)CN2C(=O)NC(C)(C3CC3)C2=O)cc1S(=O)(=O)N1CCCCC1
InChIKey: ICVSUNMVYAJRSK-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGAKRHRKV-biotin) from His6/FLAG-tagged TEV fused ATAD2 bromodomain (981 to 1121 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.54, ALogP 1.53, HBA 6, HBD 2, PSA 125.12, QED 0.59
Compound (SMILES): Cc1ccc2oc(=O)n(CCCOc3ccc(Cl)cc3)c2c1
InChIKey: KENQBJUVLYHCLK-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 = 177827.9 nM (pChEMBL 3.75)
Descriptors: MW 317.77, ALogP 4.03, HBA 4, HBD 0, PSA 44.37, QED 0.67
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3cnn(C(C)(C)C)c3C3CCN(C(=O)OC(C)(C)C)CC3)CC2)c1
InChIKey: BKBPAUDAMYJHIO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 523.72, ALogP 5.33, HBA 6, HBD 0, PSA 70.91, QED 0.54
Compound (SMILES): CCOC(=O)CC(NC(=O)CCc1c(C)nc2c(-c3ccccc3)c(C)nn2c1C)c1ccc(OC(C)C)cc1
InChIKey: WKKZGOSBMQEQRH-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 542.68, ALogP 5.85, HBA 7, HBD 1, PSA 94.82, QED 0.24
Compound (SMILES): CCOc1ccccc1CNCc1cccn1-c1nnc(N2CCN(c3ccccc3)CC2)s1
InChIKey: UYWIPRBZYQJTOA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 474.63, ALogP 4.34, HBA 8, HBD 1, PSA 58.45, QED 0.39
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)C(C)n1nnc2sc(-c3ccccc3)cc2c1=O
InChIKey: FQLSSLXPLIYPBG-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 424.91, ALogP 4.68, HBA 6, HBD 1, PSA 76.88, QED 0.52
Compound (SMILES): COc1cc(C(=O)Nc2ccc3nc(SCc4ccc(C)cc4)sc3c2)cc(OC)c1OC
InChIKey: QKNKULQRYHDYQL-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 480.61, ALogP 6.18, HBA 7, HBD 1, PSA 69.68, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)C(=O)NCC2(c3ccccc3)CCCC2)cc1C
InChIKey: DATQZEHTBBEGCI-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 350.46, ALogP 3.87, HBA 2, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): CCOC(=O)OCC1OC(C#Cc2ccccc2)C=CC1Oc1cccc(N(C)C)c1
InChIKey: LPSZZSHPYZRHNS-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 421.49, ALogP 4.05, HBA 6, HBD 0, PSA 57.23, QED 0.4
Compound (SMILES): Cc1ccccc1CSCCNC(=O)CN(c1ccccc1)S(=O)(=O)N(C)C
InChIKey: JTQFYGFZXBFKCL-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 421.59, ALogP 2.66, HBA 4, HBD 1, PSA 69.72, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)C(CNC(=O)COc2ccccc2)c2cccs2)cc1
InChIKey: QIVWNKUHMVFWGU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.54, ALogP 3.77, HBA 5, HBD 1, PSA 72.47, QED 0.61
Compound (SMILES): Cc1nnc(SCC(=O)NCc2ccccc2F)c2nn(-c3ccc(Cl)cc3)c(C)c12
InChIKey: RJXUDQPAZVAYBV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 455.95, ALogP 4.63, HBA 6, HBD 1, PSA 72.7, QED 0.43
Compound (SMILES): Oc1cc2c(cc1C(c1ccc(F)cc1)N1CCCC1)OCO2
InChIKey: OFNMYFVUPBJXHE-UHFFFAOYSA-N
Target: Mothers against decapentaplegic homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P84022
Assay: PUBCHEM_BIOASSAY: SMAD Transcription Factor Inhibitors Secondary Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 715 (Primary dose response assay preceding this secondary confirmation assay.), 630 (Primary screen preceding this secondary confirmation assay.)]
Measurement: IC50 = 23286.42 nM (pChEMBL 4.630000114440918)
Descriptors: MW 315.34, ALogP 3.45, HBA 4, HBD 1, PSA 41.93, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(-c3ccco3)nc2NCc2ccc(N(C)C)cc2)cc1
InChIKey: YOWIFFNLUAWVGF-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 453.52, ALogP 3.46, HBA 9, HBD 1, PSA 102.49, QED 0.43
Compound (SMILES): CCCCCC1C(=O)O[C@H](C)[C@@H](NC(=O)c2cccc(NC=O)c2O)C(=O)OC(C)C1OC(=O)CC(C)C
InChIKey: ZVYMCLIDNNTNCL-VBSHHFLCSA-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 534.61, ALogP 3.09, HBA 9, HBD 3, PSA 157.33, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3nc(N4CCOCC4)sc3c2)c(Cl)c1
InChIKey: AZOCHEDRHKZYKS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.89, ALogP 4.35, HBA 5, HBD 1, PSA 54.46, QED 0.73
Compound (SMILES): O=C(Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1cc2ccccc2o1
InChIKey: BSGPPFDOLQRYBL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 388.81, ALogP 6.15, HBA 4, HBD 1, PSA 68.27, QED 0.4
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC[C@@]2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1
InChIKey: UDYPYYQWLAVWIG-NRFANRHFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 506.51, ALogP 5.4, HBA 3, HBD 0, PSA 40.62, QED 0.52
Compound (SMILES): COC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1c(C)cc(C)cc1C)c1ccccc12
InChIKey: ZADWJPQMSQSWBU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 437.52, ALogP 5.41, HBA 5, HBD 1, PSA 85.61, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)NCCSc2nnnn2-c2ccccc2)cc1OC
InChIKey: UDEIJCCUYJHGMJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.5, ALogP 1.75, HBA 9, HBD 1, PSA 108.23, QED 0.41
Compound (SMILES): COc1ccc(C)cc1NC(c1nnc(-c2ccccc2)o1)c1ccc(F)cc1Cl
InChIKey: BIKSUUIVHUAYHT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.88, ALogP 6.05, HBA 5, HBD 1, PSA 60.18, QED 0.41
Compound (SMILES): NC(=O)C1CCN(c2nc(-c3ccccc3-c3ccccc3)cs2)CC1
InChIKey: QFMIVTDYAGAOMR-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 363.49, ALogP 4.18, HBA 4, HBD 1, PSA 59.22, QED 0.76
Compound (SMILES): COCCn1c(C)cc(O)c(C(c2ccc(C)cc2)N2CCCCC2)c1=O
InChIKey: BGGNKRHUNLOVFK-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 370.49, ALogP 3.39, HBA 5, HBD 1, PSA 54.7, QED 0.85
Compound (SMILES): COc1ccc(-n2sc3ccc(F)cc3c2=O)cc1
InChIKey: WBFBUSAZALVWJQ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 275.3, ALogP 3.2, HBA 4, HBD 0, PSA 31.23, QED 0.72
Compound (SMILES): Cc1ccc(-n2nc(C)c3c(C(F)(F)F)cc(-c4cccnc4)nc32)cc1C
InChIKey: CTXBEQIAVIBSDV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 382.39, ALogP 5.43, HBA 4, HBD 0, PSA 43.6, QED 0.46
Compound (SMILES): COCC1=Cc2cc3c(cc2C(C(C(=O)OC)C(=O)OC)N1C(=O)OC)OCO3
InChIKey: FHFCJXIZOFSMAQ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 407.38, ALogP 1.49, HBA 9, HBD 0, PSA 109.83, QED 0.41
Compound (SMILES): COc1ccc(CCNC(=O)c2cnc3ccc(C)cn3c2=O)cc1OC
InChIKey: OGXSXHAZMUGVNF-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 367.41, ALogP 1.99, HBA 6, HBD 1, PSA 81.93, QED 0.72
Compound (SMILES): Cc1cccc(C(=O)OCc2cc(=O)n3ccsc3n2)c1
InChIKey: VPMMMQCJBLWYDR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.34, ALogP 2.42, HBA 6, HBD 0, PSA 60.67, QED 0.7
Compound (SMILES): CCCN1C(C(=O)c2ccccc2)=C(OC(=O)COc2ccccc2)c2ccccc2S1(=O)=O
InChIKey: GOJRLUKIQLMOJD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 477.54, ALogP 4.27, HBA 6, HBD 0, PSA 89.98, QED 0.36
Compound (SMILES): COC(=O)c1cc2oc(C)cc2n1Cc1ccccc1Cl
InChIKey: WBEQRBDFACCFOZ-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 303.75, ALogP 4.03, HBA 4, HBD 0, PSA 44.37, QED 0.69
Compound (SMILES): CCC(CO)Oc1cc(NCc2cccc(C)c2)c2ncn(C(C)C)c2c1
InChIKey: FOVHWQHAZMIYGZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 367.49, ALogP 4.69, HBA 5, HBD 2, PSA 59.31, QED 0.61
Compound (SMILES): CCCSc1nc2ccccc2c(=O)n1-c1ccccc1OC
InChIKey: ZFLRPBRSILYJJB-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 326.42, ALogP 3.9, HBA 5, HBD 0, PSA 44.12, QED 0.53
Compound (SMILES): O=C([O-])CC[C@@H](NC(=O)c1ccccc1C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
InChIKey: ULLWFPOIZHYSCE-NRYJBHHQSA-K
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 295.25, ALogP 0.43, HBA 4, HBD 4, PSA 141, QED 0.57
Compound (SMILES): Cc1ccn2c(=O)cc(COc3cccc(NC(=O)Nc4cccc(Cl)c4C)c3)nc2c1
InChIKey: RIEVIEAQRLUROV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 448.91, ALogP 5.19, HBA 5, HBD 2, PSA 84.73, QED 0.44
Compound (SMILES): O=C(Cn1cnc2onc(-c3ccc(Cl)cc3)c2c1=O)Nc1ccc(F)cc1
InChIKey: CTSHOSCIVLSVCI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.78, ALogP 3.48, HBA 6, HBD 1, PSA 90.02, QED 0.57
Compound (SMILES): COc1cccc(-c2cncnc2N(C)Cc2ccco2)c1
InChIKey: CSAZWYVKDTUCGS-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 295.34, ALogP 3.38, HBA 5, HBD 0, PSA 51.39, QED 0.72
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1
InChIKey: WKRDKDBZSSJBDO-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 466.55, ALogP 5.8, HBA 6, HBD 1, PSA 58.12, QED 0.34
Compound (SMILES): Cc1nn(C(=O)c2cccc([N+](=O)[O-])c2C)c(C)c1S(=O)(=O)N1CCCCCC1
InChIKey: DXBLSMXGVRDWSO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-response Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) [Related pubchem assays: 927 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.49, ALogP 2.97, HBA 7, HBD 0, PSA 115.41, QED 0.55
Compound (SMILES): CC(C)(C)C1CCc2oc3ccc(NS(=O)(=O)c4cc(Cl)ccc4Cl)cc3c2C1
InChIKey: XSDQVGQIZKDGDN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 452.4, ALogP 6.69, HBA 3, HBD 1, PSA 59.31, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)c2c(C)oc3ccc(O)c(CN4CCOCC4)c23)c(C)c1
InChIKey: ZUSCIHIGBPDVHI-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 394.47, ALogP 4.15, HBA 5, HBD 2, PSA 74.94, QED 0.7
Compound (SMILES): COc1ccc2nc(NC(=O)c3nc(SCc4ccccc4F)ncc3Cl)sc2c1
InChIKey: BMEDLDDEHKOAMZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 460.94, ALogP 5.43, HBA 7, HBD 1, PSA 77, QED 0.31