lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccccc1NC(=O)Nc1ccc2snnc2c1
InChIKey: UKEPJOLJURSLIX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.37, ALogP 3.9, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): COC(=O)C1(CC(C)C)C=C2C(=C(C)C(=O)C2C)CN1
InChIKey: UHWSTAOFKCZCEG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 277.36, ALogP 2.01, HBA 4, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): Cc1cc(/C=C(\C#N)C(=O)Nc2ccccc2)c(C)n1-c1ccc(C(=O)O)cc1
InChIKey: PQIKITBWMAODNS-CPNJWEJPSA-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 385.42, ALogP 4.34, HBA 4, HBD 2, PSA 95.12, QED 0.5
Compound (SMILES): Cc1cc(Oc2ccccc2)nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIKey: VQWSUALZZALCIX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 420.32, ALogP 5.61, HBA 5, HBD 1, PSA 64.11, QED 0.41
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)OCCO2)c1ccc2oc3ccccc3c2c1
InChIKey: KJXBABZUGIPKNH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 381.41, ALogP 4.16, HBA 5, HBD 1, PSA 77.77, QED 0.58
Compound (SMILES): O=C(CCc1nc(-c2ccccc2F)no1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: SXDUHUMRKPMSOZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 403.41, ALogP 5.24, HBA 5, HBD 1, PSA 77.25, QED 0.46
Compound (SMILES): COc1ccc(CCN2C(=O)C3CC=C(C)CC3C2=O)cc1OC
InChIKey: CDBCXNPTQKHZNJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 329.4, ALogP 2.59, HBA 4, HBD 0, PSA 55.84, QED 0.62
Compound (SMILES): O=[N+]([O-])c1cccc(C(=S)N2CCN(c3ccc(F)cc3)CC2)c1
InChIKey: NUSDKOCGQSQEGW-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 345.4, ALogP 3.23, HBA 4, HBD 0, PSA 49.62, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(OCC(=O)N2CCN(C=O)CC2)cc1
InChIKey: SJRZWIDXOGOZEG-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 304.39, ALogP 1.66, HBA 3, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1ccccn1
InChIKey: PHSNPJRFFICRGE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 274.35, ALogP 3.06, HBA 4, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): Cc1cccc(NC(=O)c2ccc3c(=O)n(CC4CCCO4)c(=S)[nH]c3c2)c1
InChIKey: SWZLYTSXSANWAW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.48, ALogP 3.8, HBA 5, HBD 2, PSA 76.12, QED 0.66
Compound (SMILES): Cc1cc(OCCn2cnc3ccccc3c2=O)ccc1[N+](=O)[O-]
InChIKey: VGGHTKCNCQMTAB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 325.32, ALogP 2.69, HBA 6, HBD 0, PSA 87.26, QED 0.53
Compound (SMILES): COc1cccc(-n2c(SCC(=O)Nc3ccc4c(c3)CCC4)nc3ccccc3c2=O)c1
InChIKey: JTMSEBGQCODDTD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 457.56, ALogP 4.61, HBA 6, HBD 1, PSA 73.22, QED 0.34
Compound (SMILES): Cc1ccc(OCCSc2nc(-c3cccs3)nc3cc(=O)[nH]n23)cc1Cl
InChIKey: UVEPBEQRCAHYLJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.93, ALogP 4.28, HBA 7, HBD 1, PSA 72.28, QED 0.37
Compound (SMILES): Cn1c(SCC(=O)OC2CCCCC2)nnc1-c1ccco1
InChIKey: VAQQRBIDIDOQNX-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 321.4, ALogP 3.04, HBA 7, HBD 0, PSA 70.15, QED 0.62
Compound (SMILES): CC1CN(c2nc(-c3ccccc3)nnc2-c2ccccc2)CC(C)O1
InChIKey: KSVGSJSSLVILPM-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 346.43, ALogP 3.82, HBA 5, HBD 0, PSA 51.14, QED 0.72
Compound (SMILES): c1ccc2c3nc[nH]c(N4CCN(C5CCCCC5)CC4)c-3nc2c1
InChIKey: AWKSLSFSATUADS-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.46, ALogP 3.52, HBA 4, HBD 1, PSA 48.05, QED 0.78
Compound (SMILES): CCOc1ccc2nc(NCCCNC(=O)c3cc(OC)c(OC)c(OC)c3)c(C#N)cc2c1
InChIKey: FJLNPTPWRHFBDI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 464.52, ALogP 3.76, HBA 8, HBD 2, PSA 114.73, QED 0.41
Compound (SMILES): O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1-c1c(C2Oc3cc(O)cc(O)c3CC2O)cc(O)c(O)c1O)c1cc(O)c(O)c(O)c1
InChIKey: CTVAVEOYQKVFFY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 762.63, ALogP 3.47, HBA 18, HBD 14, PSA 327.98, QED 0.09
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(N3CCCCC3)n2)cc1OC
InChIKey: QWTBMWLGTUEWKB-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 367.37, ALogP 4.17, HBA 5, HBD 0, PSA 47.48, QED 0.81
Compound (SMILES): CCn1c(=O)cc(OCC(=O)NCc2cccs2)c2ccccc21
InChIKey: VNESEKLYDKLJGU-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 342.42, ALogP 2.78, HBA 5, HBD 1, PSA 60.33, QED 0.75
Compound (SMILES): Cn1c(=O)c2c(SCC(=O)NCc3ccco3)nc(-c3ccccc3)nc2n(C)c1=O
InChIKey: CKVGGEFSQZOANE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 437.48, ALogP 1.7, HBA 9, HBD 1, PSA 112.02, QED 0.36
Compound (SMILES): COc1cc(NC(=O)CCc2c(C)nc3c(-c4ccc(F)cc4)c(C)nn3c2C)cc(OC)c1OC
InChIKey: JTQDRFRDENKARK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 492.55, ALogP 5.06, HBA 7, HBD 1, PSA 86.98, QED 0.37
Compound (SMILES): CSc1nnc2c3ccccc3c3ccccc3c2n1
InChIKey: SDSQWMYHNWSTIA-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 277.35, ALogP 4.05, HBA 4, HBD 0, PSA 38.67, QED 0.39
Compound (SMILES): Cc1cccc(-c2noc(CN(C(C)C)S(=O)(=O)c3ccc(Br)cc3)n2)c1
InChIKey: QHCWSTSNYAXPFQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 450.36, ALogP 4.41, HBA 5, HBD 0, PSA 76.3, QED 0.56
Compound (SMILES): CCOc1ccccc1NC(=O)C(CC)Sc1nc2cc[nH]cc-2n1
InChIKey: KCXNTMSSUBYTFU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.45, ALogP 3.82, HBA 5, HBD 2, PSA 79.9, QED 0.63
Compound (SMILES): Cc1cc(C)c2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccco3)c(O)nc2c1
InChIKey: GDNUJPNWYMOAML-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 498.54, ALogP 4.12, HBA 10, HBD 1, PSA 111.56, QED 0.34
Compound (SMILES): O=C(COc1ccccc1/C=C1/NC(=O)NC1=O)Nc1ccccc1
InChIKey: MZLZBWOHZGUZMY-GXDHUFHOSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 337.34, ALogP 1.88, HBA 4, HBD 3, PSA 96.53, QED 0.57
Compound (SMILES): O=[N+]([O-])c1cc(Cc2cc([N+](=O)[O-])c3cccnc3c2O)c(O)c2ncccc12
InChIKey: IDLYRQLIMDZRHY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 392.33, ALogP 3.6, HBA 8, HBD 2, PSA 152.52, QED 0.39
Compound (SMILES): O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1c(F)cccc1F
InChIKey: IACFGXXXGCHYSI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.33, ALogP 2.1, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2cc3c(s2)CCC(C)C3)nc1C
InChIKey: UXLGMFOQRQCWAU-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 364.49, ALogP 4.07, HBA 6, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): CCOC(=O)c1ccc2nc(CCC(=O)N[C@H](C(=O)OC)C(C)C)c(=O)n(CC)c2c1
InChIKey: DCCLWOMKQXBHHM-IBGZPJMESA-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 431.49, ALogP 1.84, HBA 8, HBD 1, PSA 116.59, QED 0.6
Compound (SMILES): CCN(Cc1nc(O)c2ccccc2n1)Cc1cc(=O)oc2cc(OC)ccc12
InChIKey: ZZJNIIPAUPBCLJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 391.43, ALogP 3.47, HBA 7, HBD 1, PSA 88.69, QED 0.5
Compound (SMILES): CC(C)(C)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2C1=O
InChIKey: KRKBKEYQHYRPAS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 350.42, ALogP 3.11, HBA 3, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): COc1cccc(-c2nc(N3CCCCC3)c3ccccc3n2)c1O
InChIKey: YISDUNRGVWSYLP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 335.41, ALogP 4, HBA 5, HBD 1, PSA 58.48, QED 0.78
Compound (SMILES): CCc1cc2cccc(C)c2nc1SCC(=O)NNC(=O)c1ccco1
InChIKey: UUHNULKSYOXUNI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.45, ALogP 3.25, HBA 5, HBD 2, PSA 84.23, QED 0.53
Compound (SMILES): CCCC(C)NC(=O)Cc1ccc(Br)cc1
InChIKey: SYJNQVVJDWSJRA-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 = 35397.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.2, ALogP 3.3, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): COC(=O)c1ccc(C23CC4(C2)[C@H](CN(Cc2ccc(C(F)(F)F)cc2)[C@@H]4c2ccccc2)C3c2ccc(C(F)(F)F)cc2)cc1
InChIKey: DPZGZNAHWBAHEG-DHQHLYBYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 635.65, ALogP 9.2, HBA 3, HBD 0, PSA 29.54, QED 0.16
Compound (SMILES): C=CCN1CCN(C(c2cc(OC)ccc2OC)c2nnnn2CC2CCCO2)CC1.Cl
InChIKey: HPBCSJRXYJRYMQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.54, ALogP 1.76, HBA 9, HBD 0, PSA 77.77, QED 0.56
Compound (SMILES): CCN1C2=C(C(=O)CCC2)C(c2ccc(O)cc2)C2=C1CCCC2=O
InChIKey: NHUJZKSWLHWUDD-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 337.42, ALogP 3.83, HBA 4, HBD 1, PSA 57.61, QED 0.89
Compound (SMILES): CCN(CC)C(=O)c1[nH]cnc1C(=O)Nc1ccc(OC)cc1
InChIKey: ZHVNYMZAWIBNRM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.36, ALogP 2.15, HBA 4, HBD 2, PSA 87.32, QED 0.85
Compound (SMILES): CC(C)OC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1CC2.Cl
InChIKey: SPWKJACXJDOIMS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 437.54, ALogP 4.13, HBA 5, HBD 1, PSA 71.11, QED 0.76
Compound (SMILES): Cc1ccc(/C=C2/C(=O)c3ccc(C(=O)O)cc3C2=O)o1
InChIKey: HFBPGPCQLGTIFM-QPEQYQDCSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.25, ALogP 2.75, HBA 4, HBD 1, PSA 84.58, QED 0.68
Compound (SMILES): CN(C)C=O.Cc1ccc(S(=O)(=O)N(C)C)cc1NC(S)=Nc1ccc2[nH]c(O)nc2c1
InChIKey: WSMVUDCPNVPIBU-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 478.6
Compound (SMILES): O=C(Cn1cnc2c(nnn2Cc2ccccc2)c1=O)c1ccccc1
InChIKey: LPJUCUOCBRZUDZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 345.36, ALogP 1.92, HBA 7, HBD 0, PSA 82.67, QED 0.52
Compound (SMILES): O=C(COc1ccccc1Cl)N1CCc2ccccc2C1
InChIKey: ALYMBDXTUGTOGA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.77, ALogP 3.3, HBA 2, HBD 0, PSA 29.54, QED 0.87
Compound (SMILES): Cc1nn(-c2cccc(Cl)c2)c2c1C(c1cccnc1)C(C#N)=C(N)O2
InChIKey: HXPQYHOOPMSIGW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 363.81, ALogP 3.45, HBA 6, HBD 1, PSA 89.75, QED 0.75
Compound (SMILES): COc1ccc2[nH]c(C(=O)O)c(NS(=O)(=O)c3ccc(C)c(C)c3)c2c1
InChIKey: XATQEIWWLVOSSG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 374.42, ALogP 3.29, HBA 4, HBD 3, PSA 108.49, QED 0.63
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C1CCN(C(S)=NC2CCCC2)CC1
InChIKey: PTZFZFCRNZVPJO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.58, ALogP 4.86, HBA 2, HBD 2, PSA 35.83, QED 0.44
Compound (SMILES): CN(C(=O)c1ccc(S(=O)(=O)c2cccc(Cl)c2)c([N+](=O)[O-])c1)C1CCCCC1
InChIKey: YQBQRLSOGADWQO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 436.92, ALogP 4.49, HBA 5, HBD 0, PSA 97.59, QED 0.51
Compound (SMILES): CCOC(=O)c1c(C)cc(C)n2c1nc1ccccc12
InChIKey: FJEAFXBWPULTGO-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.32, ALogP 3.28, HBA 4, HBD 0, PSA 43.6, QED 0.67
Compound (SMILES): O=C(NCCCn1ccnc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: LZFUMWQRWFANCT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 479.56, ALogP 1.6, HBA 7, HBD 2, PSA 95.39, QED 0.36
Compound (SMILES): COc1ccc(N2C(=O)CC(NC34CC5CC(CC(C5)C3)C4)C2=O)c(OC)c1
InChIKey: QDMQGUGANXXLCL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.48, ALogP 2.89, HBA 5, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): COc1ccc(C2NC(=O)C(C#N)=C(S)N2c2ccc(C)cc2)cc1OC
InChIKey: LNNUEUIEHHLWCO-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 381.46, ALogP 3.31, HBA 6, HBD 2, PSA 74.59, QED 0.8
Compound (SMILES): O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1)NCC1CCCO1
InChIKey: VNROKDCPACJZCY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 481.6, ALogP 3.08, HBA 9, HBD 1, PSA 91.04, QED 0.39
Compound (SMILES): Nc1nnc(SCC(=O)Nc2sc3c(c2C(=O)c2ccccc2)CCCC3)s1
InChIKey: KFGOPSIKNJTUSU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 430.58, ALogP 4.02, HBA 8, HBD 2, PSA 97.97, QED 0.45
Compound (SMILES): CCC(=O)N(CCC1(c2ccccc2OC)CCOC(C(C)C)C1)Cc1ccco1
InChIKey: YZCSNBFIOQJCHS-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 413.56, ALogP 5.19, HBA 4, HBD 0, PSA 51.91, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3ccco3)n2)cc1
InChIKey: JWUXDKXSUBASKG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 418.41, ALogP 2.83, HBA 8, HBD 2, PSA 124.17, QED 0.47
Compound (SMILES): CC(C)OCCCNC(=O)CN1CCN(Cc2ccccc2Cl)C1=O
InChIKey: XCYBAFDVQMANJZ-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 367.88, ALogP 2.51, HBA 3, HBD 1, PSA 61.88, QED 0.68
Compound (SMILES): COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2ccon2)c(OC)c1
InChIKey: QLFUMYAVGDXHHW-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 402.45, ALogP 1.04, HBA 7, HBD 1, PSA 97.14, QED 0.7
Compound (SMILES): COc1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1S(=O)(=O)N1CCOCC1
InChIKey: KOIIZIUYVPNNSK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 476.56, ALogP 4.07, HBA 7, HBD 1, PSA 93.65, QED 0.45
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N(Cc1ccccc1)C(C)C
InChIKey: BFZANJDIGFUGSZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 308.4, ALogP 2.89, HBA 4, HBD 0, PSA 63.41, QED 0.85
Compound (SMILES): Cc1cnc(NC(=O)c2cccc(S(=O)(=O)N3CC(C)OC(C)C3)c2)s1
InChIKey: QYEKUAKGOAYUDR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.51, ALogP 2.5, HBA 6, HBD 1, PSA 88.6, QED 0.86
Compound (SMILES): O=C(Nc1nnc(-c2cccnc2)s1)c1cccs1
InChIKey: HEAHIORVYMNWPQ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 22552 nM (pChEMBL 4.650000095367432)
Descriptors: MW 288.36, ALogP 2.91, HBA 6, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): COc1ccc(CCN2CCC(CNC(=O)c3cnn(-c4cccc(Cl)c4)c3C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1
InChIKey: AZQTUAQFPXWAHT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 636.24, ALogP 6.33, HBA 7, HBD 1, PSA 88.93, QED 0.3
Compound (SMILES): COC(=O)Cc1ccc(NC(S)=NCc2ccccc2Cl)cc1
InChIKey: GLSDNNXBOJAKNR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.86, ALogP 3.95, HBA 3, HBD 2, PSA 50.69, QED 0.37
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4cc(C)cc(C)c4o3)c2)cc1
InChIKey: XMQRUPSGEKBMQG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 420.9, ALogP 6.42, HBA 4, HBD 1, PSA 64.36, QED 0.4
Compound (SMILES): CCc1ccc(NC(=O)N[C@H](C(=O)O)C(C)CC)cc1
InChIKey: PRJFYHABJVIFDM-HQVZTVAUSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 278.35, ALogP 2.87, HBA 2, HBD 3, PSA 78.43, QED 0.75
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)N[C@@H](C)C(=O)OC
InChIKey: JWHOFVOPOLWPHJ-VIFPVBQESA-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 294.31, ALogP 1.55, HBA 5, HBD 2, PSA 93.73, QED 0.8
Compound (SMILES): O=C1CN(Cc2cc(=O)oc3cc4c(cc23)CCC4)CCN1
InChIKey: GVNOSYYZDLGDHX-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 298.34, ALogP 1.21, HBA 4, HBD 1, PSA 62.55, QED 0.85
Compound (SMILES): C=CCN1C(=O)NC2(O)C(=O)c3ccccc3C12O
InChIKey: NQIRCSRKAXWQMR-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 260.25, ALogP -0.07, HBA 4, HBD 3, PSA 89.87, QED 0.65
Compound (SMILES): CCOc1ccccc1C(=O)Nn1c(C2CCC2)nc2ccccc2c1=O
InChIKey: GZNPULYSFAFHCD-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 363.42, ALogP 3.45, HBA 5, HBD 1, PSA 73.22, QED 0.75
Compound (SMILES): O=Cc1ccccc1OCc1ccc2c(c1)OCO2
InChIKey: ZASDUQWLROGIHF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 256.26, ALogP 2.81, HBA 4, HBD 0, PSA 44.76, QED 0.79
Compound (SMILES): CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CNS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIKey: RNLRWFDWUIEBTB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 480.97, ALogP 1.74, HBA 5, HBD 3, PSA 124.68, QED 0.48
Compound (SMILES): CCCCN1C(C(=O)c2ccccc2)=C(OC(C)=O)c2ccccc2S1(=O)=O
InChIKey: MYTKUIALGFSFCU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.47, ALogP 3.61, HBA 5, HBD 0, PSA 80.75, QED 0.55
Compound (SMILES): Cl.O=C(CCN1CCc2ccccc2CC1)c1ccc2c(c1)OCCO2
InChIKey: CEIWTDURXPDQPR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 337.42, ALogP 3.13, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N1CCOCC1
InChIKey: CSLOXHWEWVCGJC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.97, ALogP 3.43, HBA 7, HBD 0, PSA 55.32, QED 0.69
Compound (SMILES): O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCN(C2CCCCC2)C(=O)C1
InChIKey: ZFXKULFLBYXRST-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.88, ALogP 3.66, HBA 5, HBD 0, PSA 75.88, QED 0.72
Compound (SMILES): Cc1nc2ccccc2nc1OCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: PPHXWJXLIWHMIW-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 362.43, ALogP 2.67, HBA 5, HBD 0, PSA 58.56, QED 0.71
Compound (SMILES): Cc1ccc(-c2nc3ccccc3n3nnnc23)cc1
InChIKey: DICLPMMPIVWXCX-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 261.29, ALogP 2.65, HBA 5, HBD 0, PSA 55.97, QED 0.53
Compound (SMILES): CCc1ccc(-n2c(SCc3ccccc3Cl)nc3[nH]ncc3c2=O)cc1
InChIKey: AUEGXSNTWMEDKL-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 396.9, ALogP 4.62, HBA 5, HBD 1, PSA 63.57, QED 0.39
Compound (SMILES): O=c1oc2c(-c3ccc([N+](=O)[O-])cc3)cc(O)cc2s1
InChIKey: NGGKZEUPYOGAHM-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 289.27, ALogP 3.14, HBA 6, HBD 1, PSA 93.58, QED 0.58
Compound (SMILES): O=C(Nc1c(-c2ccccc2)nc2c(Br)cc(Br)cn12)c1ccco1
InChIKey: ILHXPJFAOSYIFE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 461.11, ALogP 5.37, HBA 4, HBD 1, PSA 59.54, QED 0.45
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1N(CC(O)CN1CCCCC1)S(=O)(=O)c1ccc(C)cc1
InChIKey: WRECFHZHERSMRQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 463.56, ALogP 2.95, HBA 7, HBD 1, PSA 113.22, QED 0.45
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCCCN1CCN(CCO)CC1
InChIKey: OYQZZXAGZPQPQW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.43, ALogP -0.2, HBA 5, HBD 1, PSA 67.33, QED 0.52
Compound (SMILES): COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1cccnc1
InChIKey: MACREFQZRUDUIG-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 314.3, ALogP 1.21, HBA 7, HBD 1, PSA 104.65, QED 0.83
Compound (SMILES): CC(C)(C)CC(C)(C)c1cc(O)c(O)c(CN2CCCCC2)c1
InChIKey: RTSMCCDWYFYEBH-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 319.49, ALogP 4.8, HBA 3, HBD 2, PSA 43.7, QED 0.78
Compound (SMILES): COc1ccccc1OCc1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIKey: YWVWXHLYVSCGTD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.3, ALogP 3.23, HBA 7, HBD 0, PSA 100.52, QED 0.51
Compound (SMILES): Cc1cccn2c(=O)c(C(=O)NCCc3ccccc3)cnc12
InChIKey: UNXDWCVPQGZKDW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 307.35, ALogP 1.98, HBA 4, HBD 1, PSA 63.47, QED 0.8
Compound (SMILES): c1ccc(-n2c(-c3cccs3)nc3nc4ccccc4nc32)cc1
InChIKey: KMIBEKOGGIPZTR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 328.4, ALogP 4.7, HBA 5, HBD 0, PSA 43.6, QED 0.47