lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CNC(=O)C1CCCCC1)OCC(=O)c1ccccc1
InChIKey: RIPIVPOVAJEYEQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 303.36, ALogP 2.11, HBA 4, HBD 1, PSA 72.47, QED 0.65
Compound (SMILES): O=S(=O)(O)c1nc2ccccc2n1Cc1ccccc1
InChIKey: HGYLMBSADYHHGI-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.33, ALogP 2.33, HBA 4, HBD 1, PSA 72.19, QED 0.75
Compound (SMILES): CCN(CCn1cccn1)C(=O)CC1C(=O)NCCN1CCc1ccccc1
InChIKey: OMAAHBNXYDOWTQ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 2198 nM (pChEMBL 5.659999847412109)
Descriptors: MW 383.5, ALogP 1.16, HBA 5, HBD 1, PSA 70.47, QED 0.71
Compound (SMILES): CC(C)Oc1ccc(N2CC(C(=O)Nc3ccc(N4CCOCC4)cc3)CC2=O)cc1
InChIKey: JKTJDCWBXCEXML-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.51, ALogP 3.3, HBA 5, HBD 1, PSA 71.11, QED 0.77
Compound (SMILES): CC(=O)NC(CC(=O)NCC(c1ccco1)N(C)C)c1ccccc1
InChIKey: INGNDLJQKMEYPE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 = 30974 nM (pChEMBL 4.510000228881836)
Descriptors: MW 343.43, ALogP 2.27, HBA 4, HBD 2, PSA 74.58, QED 0.77
Compound (SMILES): Cc1ccc(CNc2ccc(-c3nc(-c4cccnc4)no3)cc2[N+](=O)[O-])cc1
InChIKey: BSOHHMBFAQOCRU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 387.4, ALogP 4.63, HBA 7, HBD 1, PSA 106.98, QED 0.38
Compound (SMILES): COc1ccc(C2=C(N3CCN(c4cccc(C)c4)C(C)C3)c3ccccc3C2=O)cc1
InChIKey: UWZWOIJXIIUWNW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 424.54, ALogP 5.28, HBA 4, HBD 0, PSA 32.78, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(C(c2ccc(N(C)C)cc2)c2nnnn2CCc2ccccc2)CC1
InChIKey: ONQWVUWIFFRGDM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 497.65, ALogP 3.9, HBA 8, HBD 0, PSA 62.55, QED 0.35
Compound (SMILES): CC(C)CN1C(=O)CC(Sc2ccccc2C(=O)O)C1=O
InChIKey: BFYPNOCSODCUBO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 307.37, ALogP 2.26, HBA 4, HBD 1, PSA 74.68, QED 0.84
Compound (SMILES): O=C1c2ccccc2NC(c2ccc3c(c2)OCCO3)N1c1ccc2c(c1)OCCO2
InChIKey: IOHAMBOFHFJUAZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 416.43, ALogP 4, HBA 6, HBD 1, PSA 69.26, QED 0.68
Compound (SMILES): COc1c2ccoc2nc2c(OC)c(OCC(OC(C)=O)C(C)(C)O)ccc12
InChIKey: OIBYSERMZSUBGK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.4, ALogP 3.08, HBA 8, HBD 1, PSA 100.25, QED 0.62
Compound (SMILES): Cn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2ccc(Cl)c(Cl)c2)c1=O
InChIKey: RFYUHTRFFODWKX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.3, ALogP 2.06, HBA 7, HBD 2, PSA 102.36, QED 0.78
Compound (SMILES): CSc1ccccc1NC(=O)c1cnc2n(c1=O)CCS2
InChIKey: QNAODGDPGUMDCF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 319.41, ALogP 2.32, HBA 6, HBD 1, PSA 63.99, QED 0.69
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c(CCNc2ccccc2)c([N+](=O)[O-])c1
InChIKey: WPDUWQVPOYWUIS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.27, ALogP 3.07, HBA 7, HBD 1, PSA 141.45, QED 0.61
Compound (SMILES): CSc1nn(Cc2cccc(Cl)c2)c(N(C(C)=O)C(C)=O)c1S(=O)(=O)c1ccccc1
InChIKey: NLDMVRZSYZDPFB-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 478, ALogP 4.04, HBA 7, HBD 0, PSA 89.34, QED 0.5
Compound (SMILES): O=C(c1ccc2c(Cl)c3c(nc2c1)CCCC3)N1CCN(c2ccc(F)cc2)CC1
InChIKey: XZDXSGUHDUFYKS-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 423.92, ALogP 4.87, HBA 3, HBD 0, PSA 36.44, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(N2CCCC2)cc1
InChIKey: GOGXRCKGYWLSGH-MDZDMXLPSA-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 341.44, ALogP 3.41, HBA 4, HBD 2, PSA 57.51, QED 0.66
Compound (SMILES): CCC(Nc1ccccc1NC(C)=O)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: IOPSKGZZWPGZPR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 344.37, ALogP 1.77, HBA 5, HBD 2, PSA 98.82, QED 0.64
Compound (SMILES): O=C(CC1N=C2c3ccccc3N=C(SCc3ccc(Cl)cc3)N2C1=O)NCc1ccco1
InChIKey: QFWRTIPJYXVOOA-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 478.96, ALogP 4.53, HBA 6, HBD 1, PSA 87.27, QED 0.56
Compound (SMILES): CCc1cccc(NC(=O)c2c(N3CCCC3=O)c3cc(C)ccc3n2C)c1
InChIKey: RLDABUNPGBRDQA-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 375.47, ALogP 4.43, HBA 3, HBD 1, PSA 54.34, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3ccccc3c2)cc1C
InChIKey: CZHJHRNRUKJPPL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.41, ALogP 3.96, HBA 3, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): S=C(c1cn(CCOc2cccc3ccccc23)c2ccccc12)N1CCCC1
InChIKey: DQVJIYPIVMRRFP-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 400.55, ALogP 5.64, HBA 3, HBD 0, PSA 17.4, QED 0.4
Compound (SMILES): COc1ccc(C(CC(=O)Nc2ccc(C)cn2)N2Cc3ccccc3C2=O)cc1
InChIKey: QXIJITNYCCMZDI-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 401.47, ALogP 4.12, HBA 4, HBD 1, PSA 71.53, QED 0.67
Compound (SMILES): Cc1ccc(OCC(=O)c2cc(C)c(C)cc2C)c([N+](=O)[O-])n1
InChIKey: HWIXCTXXQXSULW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 314.34, ALogP 3.49, HBA 5, HBD 0, PSA 82.33, QED 0.48
Compound (SMILES): N=C(NOC(=O)c1cc(Br)ccc1Cl)c1cccnc1
InChIKey: GDZMNAXETPAFGP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.59, ALogP 3.18, HBA 4, HBD 2, PSA 75.07, QED 0.49
Compound (SMILES): O=C(c1cccc(COc2ccc(Cl)cc2Cl)c1)N1CCN(c2ccccn2)CC1
InChIKey: GIAZQHAECZWGPF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 442.35, ALogP 4.93, HBA 4, HBD 0, PSA 45.67, QED 0.56
Compound (SMILES): COC(=O)c1cc(NCc2ccccc2F)ccc1N1CCOCC1
InChIKey: GZLPESJYMZVRCM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 344.39, ALogP 3.06, HBA 5, HBD 1, PSA 50.8, QED 0.85
Compound (SMILES): O=C(COC(=O)c1cccs1)Nc1ccccc1Cl
InChIKey: XSQUDSZIUWVKHG-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 28315.9 nM (pChEMBL 4.550000190734863)
Descriptors: MW 295.75, ALogP 3.2, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): COCCCn1c(C2CCCCC2)nc2oc3cc(OC)ccc3c(=O)c2c1=O
InChIKey: NUCWQZCRLJKSLG-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.46, ALogP 3.6, HBA 7, HBD 0, PSA 83.56, QED 0.47
Compound (SMILES): CSc1ccccc1OCc1cc(C(=O)N2CCC(c3ccncc3)CC2)no1
InChIKey: NRVKYOHWVRPFKV-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 409.51, ALogP 4.39, HBA 6, HBD 0, PSA 68.46, QED 0.56
Compound (SMILES): C=CCN1C(=O)/C(=C\c2ccc(Oc3nc(N4CCOCC4)nc(N4CCOCC4)n3)c(OC)c2)SC1=S
InChIKey: QMMUVGNOGNEQRR-CAPFRKAQSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 556.67, ALogP 2.73, HBA 12, HBD 0, PSA 102.38, QED 0.27
Compound (SMILES): CCCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1CCCN(CC)CC)OCO3
InChIKey: MSDXWQAXGUVKLX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.59, ALogP 2.87, HBA 8, HBD 1, PSA 85.69, QED 0.3
Compound (SMILES): CN(C)C(=O)c1cc(Cl)ccc1Sc1cc(Cl)ccc1Cl
InChIKey: VUNTWKUEROCHGO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.69, ALogP 5.5, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): S=C(NCc1ccccc1)NCc1cccc(CNC(=S)NCc2ccccc2)c1
InChIKey: LDWIDALLVRUMDO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 434.63, ALogP 4.02, HBA 2, HBD 4, PSA 48.12, QED 0.4
Compound (SMILES): Brc1ccc(-c2ncc3ccccn23)cc1
InChIKey: VIKRGAAPIRGMFX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 273.13, ALogP 3.76, HBA 2, HBD 0, PSA 17.3, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)Oc2cc(N)n(S(=O)(=O)c3ccc(C)cc3)n2)cc1
InChIKey: XSNLYLASGVGTDF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 371.42, ALogP 2.54, HBA 7, HBD 1, PSA 104.28, QED 0.71
Compound (SMILES): Cc1ccc2oc(N=C(N)NC(=O)C(C)(C)C)nc2c1
InChIKey: FEGRDSCRSPKTQN-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 274.32, ALogP 2.24, HBA 4, HBD 2, PSA 93.51, QED 0.62
Compound (SMILES): Cc1ccc(-c2ccc(=O)n(CC(=O)NCCc3ccc(Cl)cc3)n2)cc1
InChIKey: WCMWTTAFUDPTTQ-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 381.86, ALogP 3.23, HBA 4, HBD 1, PSA 63.99, QED 0.71
Compound (SMILES): Cc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2Cl)cn1
InChIKey: MZIFANBYCOJZOE-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 11240 nM (pChEMBL 4.949999809265137)
Descriptors: MW 292.68, ALogP 3.17, HBA 5, HBD 0, PSA 82.33, QED 0.49
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)n1cnc2ccccc21
InChIKey: PWQPVRGSCAIDNY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.77, ALogP 2.94, HBA 5, HBD 0, PSA 61.19, QED 0.74
Compound (SMILES): Cc1cc(NC(=O)COC(=O)c2c(C)nn(Cc3ccccc3)c2C)no1
InChIKey: USJUWNBUUJTDCF-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation from Single Well HTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID701]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.39, ALogP 2.64, HBA 7, HBD 1, PSA 99.25, QED 0.67
Compound (SMILES): Cc1ccccc1CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: SATICXXXDSEUSW-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 374.87, ALogP 5.03, HBA 2, HBD 0, PSA 32.67, QED 0.63
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C1=Cc2ccccc2OC1
InChIKey: HAUSGRVPECZHPC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 285.73, ALogP 3.75, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): Cc1ccc2occ(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)c2c1
InChIKey: USKFBWNZUSIQRF-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 344.39, ALogP 2.57, HBA 4, HBD 2, PSA 102.4, QED 0.76
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)C(=O)c2c(-c3ccccc3)cc3ccccn23)c1
InChIKey: LZTYNCCXNMMTJM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 475.57, ALogP 4.46, HBA 5, HBD 1, PSA 87.96, QED 0.3
Compound (SMILES): O=C(CSc1ncn(-c2ccccc2)n1)Nc1ccc2c(c1)OCO2
InChIKey: KJQTYVCCEUSUJW-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 354.39, ALogP 2.73, HBA 7, HBD 1, PSA 78.27, QED 0.71
Compound (SMILES): Cc1ccc(-c2csc3ncnc(Oc4cccc5ccc(C)nc45)c23)cc1
InChIKey: FPIUHAIIYASLPY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 383.48, ALogP 6.32, HBA 5, HBD 0, PSA 47.9, QED 0.37
Compound (SMILES): COc1cccc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)c1OC(=O)c1ccco1
InChIKey: JNLNAOLYDDOFBR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 406.39, ALogP 3.32, HBA 8, HBD 1, PSA 124.78, QED 0.61
Compound (SMILES): COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)o2)cc1
InChIKey: SZCXNOMNBFVNRN-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 490.54, ALogP 4.14, HBA 7, HBD 1, PSA 114.63, QED 0.43
Compound (SMILES): O=S(=O)(N[C@H]1C[C@@H](NS(=O)(=O)OCC(Cl)(Cl)Cl)C2CCCCC21)OCC(Cl)(Cl)Cl
InChIKey: ORQILLPOCQBVNP-HWACXVBKSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 50900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 577.16, ALogP 3.38, HBA 6, HBD 2, PSA 110.8, QED 0.43
Compound (SMILES): COC(=O)CN(c1nc(C)c(Br)c(OC)n1)S(=O)(=O)c1ccc(C)cc1
InChIKey: IKGXIBFZRDVKPX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 444.31, ALogP 2.23, HBA 7, HBD 0, PSA 98.69, QED 0.63
Compound (SMILES): c1ccc(-c2nnnc3ccccc23)cc1
InChIKey: YSKOFAYGTBLQTL-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 207.24, ALogP 2.69, HBA 3, HBD 0, PSA 38.67, QED 0.62
Compound (SMILES): CN(CCCNC(=O)c1cccn2c(=O)c3ccccc3nc12)Cc1ccccc1
InChIKey: QPXPDIZHRCFUJC-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 400.48, ALogP 3.1, HBA 5, HBD 1, PSA 66.71, QED 0.38
Compound (SMILES): Cc1cc(OC(=O)c2ccc(Cl)cc2)cc(=O)n1C
InChIKey: GPTPDPLFMQYHGL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 277.71, ALogP 2.57, HBA 4, HBD 0, PSA 48.3, QED 0.79
Compound (SMILES): CCOC(=O)c1sc(=S)n(-c2ccc3c(c2)OCO3)c1N
InChIKey: LUZQPESBLJESJR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 324.38, ALogP 2.76, HBA 8, HBD 1, PSA 75.71, QED 0.69
Compound (SMILES): COc1cccc(-c2nc(S(=O)(=O)c3ccccc3)c(NCc3ccccc3)o2)c1
InChIKey: GRUKEWXODVMBJL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 420.49, ALogP 4.8, HBA 6, HBD 1, PSA 81.43, QED 0.46
Compound (SMILES): COc1ccc(-c2nc3n(c(=O)c2C#N)CCCS3)cc1
InChIKey: OMSOQKOICUVLSK-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 299.36, ALogP 2.29, HBA 6, HBD 0, PSA 67.91, QED 0.8
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)N1CC(=O)Nc2ccccc21
InChIKey: OWTGCAQKHGQDFN-SFHVURJKSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 399.4, ALogP 1.56, HBA 6, HBD 2, PSA 117.95, QED 0.71
Compound (SMILES): CC12CCCc3c(O)cc(=O)n(c31)-c1ccccc12
InChIKey: YCVAYLRJSXVGTO-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 253.3, ALogP 2.5, HBA 3, HBD 1, PSA 42.23, QED 0.78
Compound (SMILES): Cc1ccc(N(CN2C(=O)NC(C)(C)C2=O)CN2C(=O)NC(C)(C)C2=O)cc1
InChIKey: GTYRCRCIBAEAEP-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 387.44, ALogP 1.38, HBA 5, HBD 2, PSA 102.06, QED 0.74
Compound (SMILES): COc1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)c(C)s2)ccc1OCC(=O)Nc1ccc(F)cc1
InChIKey: XXUUZERMOFIWQY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 525.99, ALogP 6.19, HBA 6, HBD 2, PSA 89.55, QED 0.29
Compound (SMILES): O=C1NC(=O)N(CCC2=CCCCC2)C(=O)/C1=C\NC1CCN(Cc2ccccc2)CC1
InChIKey: LELIYQCCMFEHOH-XLNRJJMWSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 436.56, ALogP 3.09, HBA 5, HBD 2, PSA 81.75, QED 0.39
Compound (SMILES): CCC(=O)n1cc(C2OC(=O)C(C)(C)C(=O)C2(C)C)c2ccccc21
InChIKey: YRGLGBMNYVGQIA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.41, ALogP 3.91, HBA 5, HBD 0, PSA 65.37, QED 0.61
Compound (SMILES): CC=C(Cl)Cl
InChIKey: ZAIDIVBQUMFXEC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 110.97, ALogP 2.33, HBA 0, HBD 0, PSA 0, QED 0.45
Compound (SMILES): Cc1ccc(-n2c(C)nn(CCOc3ccccc3)c2=O)cc1
InChIKey: OZVPEFHNUTZTKH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 309.37, ALogP 2.73, HBA 5, HBD 0, PSA 49.05, QED 0.73
Compound (SMILES): Cc1nc2cc(NC(=O)Nc3cccc([N+](=O)[O-])c3)ccc2n1C
InChIKey: RFAUIUVZOBBMNQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 325.33, ALogP 3.43, HBA 5, HBD 2, PSA 102.09, QED 0.57
Compound (SMILES): CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccccc2)cc1
InChIKey: RLWFMLFVYYAAOA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.5, ALogP 3.04, HBA 4, HBD 4, PSA 82.26, QED 0.6
Compound (SMILES): CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1ccncc1
InChIKey: OJXVNSBBRPVBCF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 397.46, ALogP 2.5, HBA 8, HBD 1, PSA 91.16, QED 0.61
Compound (SMILES): c1ccc2oc(NC3=NCN(CC4CCCO4)CN3)nc2c1
InChIKey: VWNLWDZATRYSQG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 301.35, ALogP 1.59, HBA 7, HBD 2, PSA 74.92, QED 0.9
Compound (SMILES): Cc1nc(Nc2ccccc2)sc1C(=O)c1ccccc1
InChIKey: LEEHZZLZIUEJCZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.38, ALogP 4.43, HBA 4, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): CO[C@@H]1/C=C\CC(=O)N[C@@H](C)C(=O)OC[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)/C=C\CC(=O)OC[C@H]1C
InChIKey: GSGNETKXMZHAFI-WFSULDFMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 550.67, ALogP 2.43, HBA 8, HBD 2, PSA 137.1, QED 0.43
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: QSPUDQDPHCLVAS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 436.92, ALogP 3.54, HBA 5, HBD 1, PSA 84.94, QED 0.79
Compound (SMILES): COC(=O)NCC(c1cccnc1)N1CCOCC1
InChIKey: XFTHIJWYCDSPBI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 265.31, ALogP 0.81, HBA 5, HBD 1, PSA 63.69, QED 0.87
Compound (SMILES): O=C1OCC(c2ccccc2)=C1c1ccc(S(=O)(=O)N2CCOCC2)s1
InChIKey: ZCLAJJPBYPQMJR-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.47, ALogP 2.24, HBA 6, HBD 0, PSA 72.91, QED 0.75
Compound (SMILES): NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIKey: ATDUBCKOULIBLB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 482.54, ALogP 4.64, HBA 5, HBD 3, PSA 127.36, QED 0.22
Compound (SMILES): Cc1ccc2nc3sc(=O)sc3nc2c1
InChIKey: FBQQHUGEACOBDN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 234.31, ALogP 2.57, HBA 5, HBD 0, PSA 42.85, QED 0.6
Compound (SMILES): CCC(C)(C)n1nnnc1CN(Cc1ccc(Cl)cc1)Cc1ccco1
InChIKey: XUXVUUBDVADVNV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 373.89, ALogP 4.27, HBA 6, HBD 0, PSA 59.98, QED 0.59
Compound (SMILES): O=C(c1ccco1)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1
InChIKey: IPTGPGWNNBAVMW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 357.41, ALogP 3.5, HBA 5, HBD 0, PSA 49.58, QED 0.72
Compound (SMILES): Cc1ccc(-n2cnc3cc(C(=O)NCCC4=CCCCC4)ccc32)c(C)c1
InChIKey: RGCXRMPNEVQEII-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.5, ALogP 5.26, HBA 3, HBD 1, PSA 46.92, QED 0.62
Compound (SMILES): Cc1ccc2cc3cc(C(=O)NCCCN4CCCCCC4)oc3nc2c1
InChIKey: SKHVDSRDDIRFSW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.48, ALogP 4.29, HBA 4, HBD 1, PSA 58.37, QED 0.69
Compound (SMILES): Cc1ccc2c(n1)sc1c(-c3ccccc3)c(C#N)c(N)nc12
InChIKey: JXDFFCDUPOKUII-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 316.39, ALogP 4.27, HBA 5, HBD 1, PSA 75.59, QED 0.57
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cccnc1Cl
InChIKey: HBOOCFJYMUUABG-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 323.74, ALogP 2.57, HBA 6, HBD 1, PSA 102.95, QED 0.5
Compound (SMILES): COc1cc(OC)c2c(C)c(CC(=O)NCc3ccccc3OC)c(=O)oc2c1
InChIKey: FHCGALLPGGCHIL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.43, ALogP 2.99, HBA 6, HBD 1, PSA 87, QED 0.62
Compound (SMILES): C=C1CCC(O)C2(C)CCC3C(C)C(=O)OC3C12O
InChIKey: CJLHTKGWEUGORV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 266.34, ALogP 1.41, HBA 4, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)CCc2nnc(N)s2)cc1
InChIKey: CFYGMOYWXOCYTD-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 283.38, ALogP 1.45, HBA 6, HBD 1, PSA 85.94, QED 0.92
Compound (SMILES): Cc1cccc(NC(=O)Cn2c(=O)n(CCCCCC(=O)NCc3ccc4c(c3)OCO4)c(=O)c3sccc32)c1
InChIKey: UKJZUKLGAZTBRA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 562.65, ALogP 3.78, HBA 9, HBD 2, PSA 120.66, QED 0.27
Compound (SMILES): Cc1ccc(Nc2nc(-c3sc(NC(=O)c4ccco4)nc3C)cs2)cc1
InChIKey: PRPLQLOOOBDCSV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 396.5, ALogP 5.47, HBA 7, HBD 2, PSA 80.05, QED 0.47
Compound (SMILES): O=C(c1cnn(C(=O)c2ccccc2)c1)c1ccccc1O
InChIKey: LKBLEGMBLPHKKT-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 72560 nM (pChEMBL 4.139999866485596)
Descriptors: MW 292.29, ALogP 2.51, HBA 5, HBD 1, PSA 72.19, QED 0.75