lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1
InChIKey: SVFZYTFTNGGFBF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 311.38, ALogP 3.66, HBA 2, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): CCCc1c(C(=O)Nc2cc(C)on2)cnn1-c1ccccc1
InChIKey: TZHDPOLKAWZQLF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 310.36, ALogP 3.37, HBA 5, HBD 1, PSA 72.95, QED 0.78
Compound (SMILES): COc1ccccc1C(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1
InChIKey: OEWBVHQZAIHBFE-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 459.55, ALogP 3.09, HBA 7, HBD 1, PSA 97.83, QED 0.61
Compound (SMILES): COc1ccc(OCCCCOc2ccccc2Cl)cc1
InChIKey: GDUZGDOEFWJOQR-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 306.79, ALogP 4.59, HBA 3, HBD 0, PSA 27.69, QED 0.67
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nccc(O)n2)cc1OC
InChIKey: GNEKOSKBEDPQBO-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 349.41, ALogP 1.65, HBA 7, HBD 2, PSA 93.57, QED 0.55
Compound (SMILES): O=S(=O)([N-]c1nc2ccccc2nc1-[n+]1ccccc1)c1ccc(Cl)cc1
InChIKey: CTGQSRDPLWXCJN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 396.86, ALogP 3.95, HBA 4, HBD 0, PSA 77.9, QED 0.49
Compound (SMILES): COc1ccc(N2C(=O)CC(N3CCOCC3)C2=O)cc1
InChIKey: OCVSHUZZYJRPQC-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 290.32, ALogP 0.66, HBA 5, HBD 0, PSA 59.08, QED 0.77
Compound (SMILES): CCOC(=O)N1CCN(CCC(=O)Nc2cc([N+](=O)[O-])ccc2OC)CC1
InChIKey: KDGYGCSYDXAFJX-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 380.4, ALogP 1.71, HBA 7, HBD 1, PSA 114.25, QED 0.57
Compound (SMILES): NC(=O)c1ccccc1NC(=O)Nc1cccc(Cl)c1Cl
InChIKey: QTWUBTLIJSILDX-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 324.17, ALogP 3.74, HBA 2, HBD 3, PSA 84.22, QED 0.8
Compound (SMILES): Clc1cccc(-c2nc3ccccn3c2Nc2ccc3c(c2)OCCO3)c1
InChIKey: GFDWWYBVXNRTNW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 377.83, ALogP 5.17, HBA 5, HBD 1, PSA 47.79, QED 0.53
Compound (SMILES): O=c1c(N2CCc3ccccc3C2)csc2ccc(F)cc12
InChIKey: KQQGTHSNMIUMLP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 311.38, ALogP 3.96, HBA 3, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): CC(C)NC(=O)NC(=O)COc1ncnc2sccc12
InChIKey: GCSOZHYAFAZVKU-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 294.34, ALogP 1.3, HBA 6, HBD 2, PSA 93.21, QED 0.89
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccccc2)s1
InChIKey: QQOVBRIXKSFFEK-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 267.38, ALogP 2.54, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): COCCNc1nc(-c2ccccc2OC)nc2ccccc12
InChIKey: ODINVBCGRAXGSS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.37, ALogP 3.36, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): Cc1nn2c(N3CCN(C(=O)c4ccco4)CC3)cc(C(C)(C)C)nc2c1-c1ccc(Cl)cc1
InChIKey: ZXFVSQCSNVZHQU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 478, ALogP 5.21, HBA 6, HBD 0, PSA 66.88, QED 0.4
Compound (SMILES): Cc1cccc(Cl)c1OCCCCn1ccnc1
InChIKey: HDLBRGJLRFUULU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 264.76, ALogP 3.7, HBA 3, HBD 0, PSA 27.05, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc(O)c3c(C)cc(C)nc3n2)cc1
InChIKey: AVFRLOCJOLGAOJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.44, ALogP 3.39, HBA 6, HBD 2, PSA 88, QED 0.55
Compound (SMILES): CCOc1ccc(-c2nn3c(-c4ccc(F)cc4)nnc3s2)cc1
InChIKey: BUWQZKYTLWJJOZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 340.38, ALogP 4.06, HBA 6, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): CNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIKey: MEKHLDSDOLTVFE-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 258.28, ALogP 1.01, HBA 4, HBD 2, PSA 71.33, QED 0.8
Compound (SMILES): O=C(NCc1ccccc1)C(c1cccs1)N(Cc1cccs1)C(=O)c1cnccn1
InChIKey: OFNMHHKOZUNRTH-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.57, ALogP 4.3, HBA 6, HBD 1, PSA 75.19, QED 0.44
Compound (SMILES): COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1C(CO)CO
InChIKey: KIHNLFWKLXZYFP-AATRIKPKSA-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 491.5, ALogP 1.26, HBA 10, HBD 2, PSA 139.15, QED 0.41
Compound (SMILES): CN(C)c1ccc(C2N(C(=O)N3CCOCC3)CCN2S(=O)(=O)c2ccccc2)cc1
InChIKey: MXGACKIXFMEJIW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 444.56, ALogP 2.21, HBA 5, HBD 0, PSA 73.4, QED 0.72
Compound (SMILES): O=C(Nc1nnc(C2CC2)o1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIKey: HIJRXVCKOPPSKV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 424.48, ALogP 3.34, HBA 6, HBD 1, PSA 105.4, QED 0.67
Compound (SMILES): c1ccc(Cc2nn[nH]n2)cc1
InChIKey: HHDRWGJJZGJSGZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 160.18, ALogP 0.79, HBA 3, HBD 1, PSA 54.46, QED 0.71
Compound (SMILES): Cl.Nc1nonc1C(=O)NCCNCc1cc(Br)ccc1OCc1ccccc1F
InChIKey: DLTJNAQQRKNCRQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 464.3, ALogP 2.65, HBA 7, HBD 3, PSA 115.3, QED 0.42
Compound (SMILES): O=Cc1ccccc1OCCOc1ccccc1C=O
InChIKey: YXPZEGOFLHNCCI-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 270.28, ALogP 2.77, HBA 4, HBD 0, PSA 52.6, QED 0.57
Compound (SMILES): CNC(=O)[C@]1(C)C[C@H]1[C@H](NC(=O)[C@]1(C)C[C@H]1[C@H](NC(=O)[C@]1(C)C[C@H]1[C@H](NC(=O)[C@]1(C)C[C@H]1[C@H](NC(=O)OCc1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: LJFAIMKSNHJFEM-CWGYQVEYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 914.16, ALogP 9.08, HBA 6, HBD 5, PSA 154.73, QED 0.06
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CC(O)Cn2c(C)nc3ccccc32)C(=O)CCC1
InChIKey: ZGHPSPZDXBQRMT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 387.48, ALogP 4.19, HBA 5, HBD 1, PSA 60.05, QED 0.57
Compound (SMILES): CCn1c(SCC(=O)Nc2cc(C)on2)nc2c(c1=O)SC(C)C2
InChIKey: TZHNNEUPLVCPSF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 366.47, ALogP 2.33, HBA 8, HBD 1, PSA 90.02, QED 0.64
Compound (SMILES): Cc1oc(CC(C)C)cc1C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: PQYFGXDAXRJCCT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 301.34, ALogP 3.74, HBA 3, HBD 2, PSA 79.54, QED 0.88
Compound (SMILES): COc1ccc(OCCn2nnc3sc4c(c3c2=O)CCCC4)cc1
InChIKey: HDOQMDBSOIVGSW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 357.44, ALogP 2.82, HBA 7, HBD 0, PSA 66.24, QED 0.7
Compound (SMILES): CCCC(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1
InChIKey: PKHIVMHGXYJLEV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Salmonella choleraesuis (strain SC-B67)
UniProt: Q5J463
Assay: PubChem BioAssay. Epi-absorbance-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of TEM-1 serine-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 356.5, ALogP 2.75, HBA 7, HBD 2, PSA 83.98, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(COc3cccc4cccnc34)o2)cc1
InChIKey: BLNVPVBRBVPWPF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 391.45, ALogP 4.48, HBA 7, HBD 0, PSA 78.11, QED 0.34
Compound (SMILES): CN(CCC#N)C(=O)c1cc2c(s1)-c1ccccc1SC2
InChIKey: BKKXBSOUILSSET-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 314.44, ALogP 4.01, HBA 4, HBD 0, PSA 44.1, QED 0.86
Compound (SMILES): CCCCc1c(C)nc2c(OC)cccc2c1SCCC(=O)O
InChIKey: GPKRRCPYXLBTHM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 333.45, ALogP 4.46, HBA 4, HBD 1, PSA 59.42, QED 0.72
Compound (SMILES): CCCCC(=O)NN/C=C1\C(=O)NC(=O)N(CCc2ccccc2)C1=O
InChIKey: SEUPKOCCDYPCDQ-WYMLVPIESA-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 358.4, ALogP 1, HBA 5, HBD 3, PSA 107.61, QED 0.37
Compound (SMILES): Cc1ccc(F)cc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1
InChIKey: RMAFLEQNHOIJDH-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 469.36, ALogP 5.01, HBA 4, HBD 2, PSA 75.27, QED 0.55
Compound (SMILES): CCOC(=O)Cn1c(-c2ccccn2)nc2ccccc21
InChIKey: QABIVCJRNBLXBA-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 = 223872.1 nM (pChEMBL 3.6500000953674316)
Descriptors: MW 281.32, ALogP 2.66, HBA 5, HBD 0, PSA 57.01, QED 0.69
Compound (SMILES): Cc1nc2c(Cl)cccc2c(O)c1CN1CCCC1
InChIKey: VPGMRSJOXHUOLH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 276.77, ALogP 3.5, HBA 3, HBD 1, PSA 36.36, QED 0.91
Compound (SMILES): O=C(NCc1cccnc1)c1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIKey: OLUHCFRVIAYXFX-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 348.28, ALogP 3.08, HBA 5, HBD 1, PSA 80.91, QED 0.78
Compound (SMILES): CCc1ccc(C2=NN(CCC(=O)NCc3cccs3)C(=O)CC2)cc1
InChIKey: ZEUIKIMIWBVDCB-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 369.49, ALogP 3.34, HBA 4, HBD 1, PSA 61.77, QED 0.81
Compound (SMILES): O=S(=O)(Nc1cccnc1)c1ccccc1OC(F)(F)F
InChIKey: YIEXQLGFYYRTNE-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.28, ALogP 2.78, HBA 4, HBD 1, PSA 68.29, QED 0.94
Compound (SMILES): O=C(c1ccc(Br)cc1)N(Cc1ccco1)c1ccccn1
InChIKey: ZLESLKUIOXVVPN-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 357.21, ALogP 4.28, HBA 3, HBD 0, PSA 46.34, QED 0.7
Compound (SMILES): Cc1cccc(CCNC(=O)CCCOc2cc(=O)n(C)c3ccccc23)c1
InChIKey: MEBDLQLPIQWNSS-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 378.47, ALogP 3.36, HBA 4, HBD 1, PSA 60.33, QED 0.61
Compound (SMILES): CCCc1ccc(NC(=O)C2CCN(c3cnccn3)CC2)cc1
InChIKey: UKWBXVMDVMWZDL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.43, ALogP 3.28, HBA 4, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): c1cnc(N2CCN(c3ccc4ccccc4n3)CC2)nc1
InChIKey: YJVPHQFVPIMSIN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 291.36, ALogP 2.35, HBA 5, HBD 0, PSA 45.15, QED 0.73
Compound (SMILES): CCOc1cc(C(=O)Nc2c3c(nn2C(C)(C)C)C[S+]([O-])C3)cc(OCC)c1OCC
InChIKey: LGROEEKDMGPWFX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 449.57, ALogP 3.85, HBA 7, HBD 1, PSA 97.67, QED 0.61
Compound (SMILES): COc1ccc2nc(NC(=O)c3cc(C)oc3C)sc2c1
InChIKey: NROLNUQBIBNEAE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.36, ALogP 3.77, HBA 5, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): CC(C)N(C)CCOC(=O)/C=C/c1ccccc1.Cl
InChIKey: CLNXJRSQKCSNGS-RRABGKBLSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 247.34, ALogP 2.58, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CC(NC(=O)CCCCCN1C(=O)c2ccccc2C1=O)c1ccc2c(c1)CCCC2
InChIKey: CBFBHHZVDKOUNK-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 418.54, ALogP 4.6, HBA 3, HBD 1, PSA 66.48, QED 0.5
Compound (SMILES): COc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)cc1
InChIKey: RHHZSJGURQLGEE-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 457.55, ALogP 2.68, HBA 8, HBD 1, PSA 92.2, QED 0.64
Compound (SMILES): COc1ccc(OCC(=O)Nc2cccc3ncccc23)cc1
InChIKey: ORYXQCBCLOXGGZ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 308.34, ALogP 3.26, HBA 4, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): CCOc1ccccc1/C=C/c1onc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCCCC2)CC1
InChIKey: PTNXPCYGPDNGHV-VAWYXSNFSA-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 487.62, ALogP 3.97, HBA 6, HBD 0, PSA 92.95, QED 0.59
Compound (SMILES): Brc1ccc2nc(-c3c[nH]c4ccccc34)cn2c1
InChIKey: TVOQQCQDXGJVJN-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 312.17, ALogP 4.25, HBA 2, HBD 1, PSA 33.09, QED 0.56
Compound (SMILES): O=C1N=C2N(CCN3CCCCC3)c3ccccc3N2/C1=C\c1ccc([N+](=O)[O-])o1
InChIKey: YDNKNLRLWFNANL-JXAWBTAJSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 407.43, ALogP 3.24, HBA 7, HBD 0, PSA 95.43, QED 0.43
Compound (SMILES): COc1cc(OC)cc(C(=O)Oc2c(CN3CCOCC3)cc(Cl)c3cccnc23)c1
InChIKey: RPNTXLVUBUVFHD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 442.9, ALogP 3.96, HBA 7, HBD 0, PSA 70.12, QED 0.42
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1ncn(-c2ccccc2)n1
InChIKey: BXKSEAZXZGZGJK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 328.76, ALogP 3.18, HBA 5, HBD 1, PSA 69.04, QED 0.8
Compound (SMILES): c1ccc2[nH]c(NCCN3CCOCC3)nc2c1
InChIKey: XJUIYNGXCRSPFR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 246.31, ALogP 1.31, HBA 4, HBD 2, PSA 53.18, QED 0.85
Compound (SMILES): COc1ccc(C(=O)COC(=O)c2ccc(NC(C)=O)cc2)cc1[N+](=O)[O-]
InChIKey: AAZYXXFCVACTDM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 372.33, ALogP 2.6, HBA 7, HBD 1, PSA 124.84, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)CC(=O)c2ccccc2)cc1
InChIKey: NWJSOXKGXZRQNV-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 238.29, ALogP 3.45, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): COc1ccc(CNC(=O)C2CCC(CNc3nc(S)nc4ccccc34)CC2)cc1
InChIKey: PGALQVPLXMPGRI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.58, ALogP 4.46, HBA 6, HBD 3, PSA 76.14, QED 0.38
Compound (SMILES): Cc1ccc(Cn2nnc3c(O)nc(C4CCN(C(=O)Cc5cccs5)CC4)nc32)cc1
InChIKey: JJBVPOUZGBULCY-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 448.55, ALogP 3.29, HBA 8, HBD 1, PSA 97.03, QED 0.5
Compound (SMILES): CC1CCCN(S(=O)(=O)c2cccc3nonc23)C1
InChIKey: RVPAEYRUKTWOEW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.34, ALogP 1.64, HBA 5, HBD 0, PSA 76.3, QED 0.84
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C(=O)NCC2CCCO2)cc1
InChIKey: SUCQSXWPODNDSJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.35, ALogP 1.1, HBA 5, HBD 2, PSA 93.73, QED 0.63
Compound (SMILES): Nn1c(SC/C=C/c2ccccc2)nnc1-c1ccco1
InChIKey: MGMVQFSRQAZZRF-VMPITWQZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 298.37, ALogP 3.06, HBA 6, HBD 1, PSA 69.87, QED 0.58
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)c1cc(F)c(F)cc1Cl
InChIKey: LMULZKVWTMMULM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 317.72, ALogP 5.02, HBA 1, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)NC(C)c2ccccc2)cc1OC
InChIKey: RKIZQNPJSKXZRF-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 468.53, ALogP 4.05, HBA 7, HBD 2, PSA 102.96, QED 0.46
Compound (SMILES): CC(C)c1cc(NCc2ccccn2)n2c(nc3ccccc32)c1C#N
InChIKey: MRFMYYJUNGLQSO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 341.42, ALogP 4.49, HBA 5, HBD 1, PSA 66.01, QED 0.59
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(N)cc2)cc1
InChIKey: WNXZDXDCJNQWQN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 256.31, ALogP 2.92, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): N#Cc1c(-c2cccs2)cc(C2CC2)nc1SCC(N)=O
InChIKey: ZLJVVAGJGBXEHR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.42, ALogP 3.14, HBA 5, HBD 1, PSA 79.77, QED 0.86
Compound (SMILES): Cc1cccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)c1C
InChIKey: RHQWKIWCDDOXLK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 374.42, ALogP 2.15, HBA 6, HBD 2, PSA 114.19, QED 0.68
Compound (SMILES): Cc1ccc2c(CN3CCC(C)CC3)cc(=O)oc2c1
InChIKey: CMOHSEXHYOLACH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 271.36, ALogP 3.33, HBA 3, HBD 0, PSA 33.45, QED 0.79
Compound (SMILES): Cc1ccc(-c2nnc(COc3cccc(-n4cnnn4)c3)o2)cc1
InChIKey: UADGHNKNUVAXPK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 334.34, ALogP 2.6, HBA 8, HBD 0, PSA 91.75, QED 0.55
Compound (SMILES): CCOc1cc(S(=O)(=O)NCc2cccs2)ccc1Cl
InChIKey: IFRCWZLOPPJGCG-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 331.85, ALogP 3.28, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): CCOc1ccccc1CNC(=O)c1oc2ccc3c(c2c1C)C(=O)CC(C)(C)O3
InChIKey: HEZRATASSGXXFY-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 407.47, ALogP 4.81, HBA 5, HBD 1, PSA 77.77, QED 0.66
Compound (SMILES): CC(C)Oc1cc(NC(=O)C[S+]([O-])CC(=O)N(C)C)c(Cl)cc1Cl
InChIKey: OKKZYHAZNKRZLV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.31, ALogP 2.56, HBA 4, HBD 1, PSA 81.7, QED 0.72
Compound (SMILES): C=C(CC(=O)O)C(=O)O.C=CC(=O)O
InChIKey: ABPJHHHWWYDYFZ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 202.16
Compound (SMILES): COCCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CC(C)CC(C)C3)c2c1=O
InChIKey: BBIHIQCTOBFMIK-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 470.62, ALogP 1.59, HBA 8, HBD 1, PSA 110.6, QED 0.59
Compound (SMILES): Cc1cc(C)cc(NC(=O)C2CC3CCC2C3)c1
InChIKey: WIUIFGQEVWZRCG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 243.35, ALogP 3.68, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): COc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3c(c2=O)SCC3)cc1
InChIKey: GTSKGYHYAQRNIJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 469.54, ALogP 3.35, HBA 9, HBD 1, PSA 91.68, QED 0.43
Compound (SMILES): COc1ccc(OC)c(-c2csc(N(Cc3ccco3)C(=O)c3ccco3)n2)c1
InChIKey: AZWHAYFDCDXHRD-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 410.45, ALogP 4.86, HBA 7, HBD 0, PSA 77.94, QED 0.43
Compound (SMILES): CCCCNc1nc(CC)c2c(c1C#N)CCCC2
InChIKey: AFUUGKRJZCNTAF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 257.38, ALogP 3.61, HBA 3, HBD 1, PSA 48.71, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)c2cncc(Br)c2)c(O)c1
InChIKey: UKTAVCOVENHZKB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 307.15, ALogP 3.11, HBA 3, HBD 2, PSA 62.22, QED 0.84
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccccc3F)c2C#N)cc1
InChIKey: KGTIYLILGJCUMB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 469.54, ALogP 6.17, HBA 5, HBD 1, PSA 75.01, QED 0.33
Compound (SMILES): CCn1c(N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)nc2ccccc21.Cl
InChIKey: IXSBSJKHCAZWOJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.48, ALogP 3.59, HBA 5, HBD 0, PSA 58.44, QED 0.62
Compound (SMILES): CCc1ccc(NC(=O)Cc2ccc(-n3cccc3)cc2)cc1
InChIKey: KLFHDVCMMICSQZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.39, ALogP 4.22, HBA 2, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): CCCCOc1ccc(C(=O)N/C(=C\c2ccc(OC)cc2)C(=O)OCc2ccco2)cc1
InChIKey: JMMUTGXDYHSTBB-ULJHMMPZSA-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 449.5, ALogP 4.98, HBA 6, HBD 1, PSA 87, QED 0.25
Compound (SMILES): Fc1ccc2cnc(-c3ccccc3)c(-c3cccc(C(F)(F)F)c3)c2c1
InChIKey: BMCKNOIXEMOYOI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 367.35, ALogP 6.73, HBA 1, HBD 0, PSA 12.89, QED 0.36
Compound (SMILES): CCCCC(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(C)c(C)c1
InChIKey: XNSOUYPPUHBJIL-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 438.41, ALogP 2.16, HBA 5, HBD 3, PSA 113.06, QED 0.66
Compound (SMILES): CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2cccc(OC)c2)c1
InChIKey: RBSUSTLCBLWSHY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 346.81, ALogP 4.34, HBA 3, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): CC(C)Nc1ncnc2c1cnn2-c1ccccc1
InChIKey: LKVKVGFFQMECQV-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 253.31, ALogP 2.64, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): Cl.Cn1nnnc1SCCNCc1ccccc1OCc1ccc(F)cc1
InChIKey: KBABWNQGNLZKIN-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 373.46, ALogP 2.81, HBA 7, HBD 1, PSA 64.86, QED 0.46
Compound (SMILES): Cc1ccc(-c2nc3ccccn3c2Nc2ccccc2C)o1
InChIKey: NIGYABOOHIQLMM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Inhibitors of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 4606.2 nM (pChEMBL 5.340000152587891)
Descriptors: MW 303.37, ALogP 4.95, HBA 4, HBD 1, PSA 42.47, QED 0.58
Compound (SMILES): Oc1c(Cl)cc(CN2CCOCC2)c2cccnc12
InChIKey: YKFTZWLZSNVQJQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 278.74, ALogP 2.43, HBA 4, HBD 1, PSA 45.59, QED 0.92
Compound (SMILES): Cc1cc(C)n(Cc2cccc(F)c2)c(=O)c1C#N
InChIKey: DDUXHSKYHKASIU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 256.28, ALogP 2.52, HBA 3, HBD 0, PSA 45.79, QED 0.83