lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CCNC(=O)/C(C#N)=C/c2cccc(OCc3ccccc3)c2)cc1OC
InChIKey: IXNOIUIWBQFVNR-HZHRSRAPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 442.52, ALogP 4.55, HBA 5, HBD 1, PSA 80.58, QED 0.37
Compound (SMILES): N#Cc1c(-c2ccccc2Cl)cc(-c2ccccc2)nc1Br
InChIKey: BOSNNZZDOIRXAT-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 369.65, ALogP 5.7, HBA 2, HBD 0, PSA 36.68, QED 0.54
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N(CC)CCS3)CC1
InChIKey: VSHDQOYDCXZGHJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 377.51, ALogP 2.97, HBA 5, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): CC(C)C(=O)Nc1ccc(C(=O)c2ccccc2)cc1
InChIKey: KVMHOJRLZIKMBZ-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 267.33, ALogP 3.51, HBA 2, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): CN(C)C(=O)NC(N=C(S)Nc1ccccc1)C(Cl)(Cl)Cl
InChIKey: NWYWBTIZYZLNDW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.71, ALogP 3.35, HBA 2, HBD 3, PSA 56.73, QED 0.33
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C(=O)O)c(O)c2)cc1
InChIKey: ZLPHJFVPRQDJKY-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 493.5, ALogP 3.54, HBA 8, HBD 5, PSA 170.61, QED 0.26
Compound (SMILES): CC(C)CN(C(=O)COC(=O)c1cccn1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: WYFVTDKQMNWNKJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 453.5, ALogP 1.35, HBA 8, HBD 2, PSA 132.42, QED 0.49
Compound (SMILES): CCOC(=O)CC(=O)Nc1nnc(CC(C)C)s1
InChIKey: YZFZQKMIRABSKZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 271.34, ALogP 1.63, HBA 6, HBD 1, PSA 81.18, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccccc3)on2)cc1F
InChIKey: DQOXHGBDRMSBQV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 440.43, ALogP 6.02, HBA 5, HBD 1, PSA 85.34, QED 0.34
Compound (SMILES): COCc1cc(C)n(CC(=O)Nc2ccc(Cl)cc2Cl)c(=O)c1C#N
InChIKey: JJYPSCUAMIDDET-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 380.23, ALogP 3.12, HBA 5, HBD 1, PSA 84.12, QED 0.86
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(CCC(=O)NCc2ccccc2OC)c(=O)c2ccccc21
InChIKey: XCRIEMYVUPSDNG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 544.56, ALogP 2.3, HBA 9, HBD 2, PSA 137.73, QED 0.29
Compound (SMILES): COc1ccc(CCNC(=O)Cn2c(-c3cccs3)cc3cc(F)ccc32)cc1OC
InChIKey: LJJQKZKQNIRRQM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 438.52, ALogP 4.89, HBA 5, HBD 1, PSA 52.49, QED 0.43
Compound (SMILES): COc1ccc(CCN(C)c2ccc(S(=O)(=O)N3CCCC3)cn2)cc1OC
InChIKey: JOUPRSZFPPWNID-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 405.52, ALogP 2.56, HBA 6, HBD 0, PSA 71.97, QED 0.67
Compound (SMILES): Cc1ccc(C)c(NC(=O)C(C)N(c2ccccc2)S(C)(=O)=O)c1
InChIKey: UYWZWCRWTKJZAV-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 346.45, ALogP 3.1, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): O=C(CCC(=O)N1CC2CCCN2c2ccccc21)NCc1cccc(Cl)c1
InChIKey: ZFHTVNXQEQHZSF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 397.91, ALogP 3.75, HBA 3, HBD 1, PSA 52.65, QED 0.84
Compound (SMILES): CCOc1ccc(-c2nc(C#N)c(NCCCOC)o2)cc1
InChIKey: LMQRFPHETGXQAD-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 301.35, ALogP 3.06, HBA 6, HBD 1, PSA 80.31, QED 0.75
Compound (SMILES): O=C(CCc1nnc(C2CCCCC2)o1)N1CCC(Oc2cccnc2)CC1
InChIKey: CZXPCWCNPUQESD-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 3.51, HBA 6, HBD 0, PSA 81.35, QED 0.76
Compound (SMILES): CC(=O)[C@H]1[C@H](C#N)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: VSBHRRMYCDQLJF-ZDNYCOCVSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 341.5, ALogP 4.26, HBA 3, HBD 1, PSA 61.09, QED 0.72
Compound (SMILES): CC1=CC(C)(C)N(C(=O)CSc2nnc(N)s2)c2cc(C)c(C)cc21
InChIKey: GFRBEVJGVMCGCJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.54, ALogP 4.06, HBA 6, HBD 1, PSA 72.11, QED 0.82
Compound (SMILES): Cc1ccc(N2CCN(C(=O)c3noc4c3COc3ccc(C)cc3-4)CC2)c(C)c1
InChIKey: LNEVNRVWZAVREJ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 403.48, ALogP 4.12, HBA 5, HBD 0, PSA 58.81, QED 0.64
Compound (SMILES): O=C(Nc1ccccn1)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: QWDWLKADPUINMI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 372.83, ALogP 3.82, HBA 4, HBD 1, PSA 76.13, QED 0.75
Compound (SMILES): Cc1n[nH]cc1-c1ccccc1Cl
InChIKey: COMPGPWYKZNXNH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 192.65, ALogP 3.04, HBA 1, HBD 1, PSA 28.68, QED 0.74
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cccc2N1CCCC1
InChIKey: XJCRACQCKIXTBK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 277.32, ALogP 3.06, HBA 3, HBD 0, PSA 37.38, QED 0.69
Compound (SMILES): Cc1sc2ncn3ncnc3c2c1C
InChIKey: QULZRAJLUWHOKV-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 204.26, ALogP 1.96, HBA 5, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): Cn1c(=O)c(=O)n(C)c2cc(N3CCCCC3)c(NS(=O)(=O)c3ccc(Br)cc3)cc21
InChIKey: PSFHLGIKCSVXOU-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 507.41, ALogP 2.79, HBA 7, HBD 1, PSA 93.41, QED 0.55
Compound (SMILES): COc1ccc(-c2nc(CNC(=O)NC3CCCCC3)c(C)o2)cc1
InChIKey: JMQRAVZKIKLJQT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 343.43, ALogP 3.79, HBA 4, HBD 2, PSA 76.39, QED 0.87
Compound (SMILES): Cc1ccc(CNC(=O)CCCNS(=O)(=O)c2cccc3nonc23)cc1
InChIKey: OZCSZTCQGKEXAX-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 388.45, ALogP 1.91, HBA 6, HBD 2, PSA 114.19, QED 0.57
Compound (SMILES): Clc1ccc(-c2cc(CSc3cccc(Cl)c3)on2)cc1
InChIKey: GXNUGCLBXHXRTP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.24, ALogP 5.94, HBA 3, HBD 0, PSA 26.03, QED 0.55
Compound (SMILES): COc1cc(CNC2CCCCCCC2)cc(Br)c1OCC#N.Cl
InChIKey: IQEQIYPBESTFQD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 381.31, ALogP 4.56, HBA 4, HBD 1, PSA 54.28, QED 0.78
Compound (SMILES): CCC(=O)N=c1nc(S)ss1
InChIKey: QVVVHLYMLDLCIF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 206.32, ALogP 1.33, HBA 5, HBD 1, PSA 42.32, QED 0.56
Compound (SMILES): O=C(/C=C/c1ccc(Br)o1)Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl
InChIKey: QEFUHWGZELGJMJ-UXBLZVDNSA-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 516.2, ALogP 5.8, HBA 4, HBD 2, PSA 88.41, QED 0.41
Compound (SMILES): Clc1ccc(CNc2nc(CN3CCOCC3)nc3scc(-c4ccccc4)c23)cc1
InChIKey: HMMXFOSVVQVJKS-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 451, ALogP 5.46, HBA 6, HBD 1, PSA 50.28, QED 0.42
Compound (SMILES): COCC(=O)N1CCc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2C1
InChIKey: SFZMDWWWNYNTCA-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 > 1131 nM (pChEMBL 5.947000026702881)
Descriptors: MW 392.38, ALogP 3.49, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): CCc1cc2ccc(C)cc2nc1SCC(=O)NC1CCCC1
InChIKey: UOSRGFMCCZRGIB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 328.48, ALogP 4.26, HBA 3, HBD 1, PSA 41.99, QED 0.83
Compound (SMILES): CCc1cccc(C)c1NC(=O)CN1C(=O)C2(SCC(=O)N2c2cccc(F)c2)c2ccccc21
InChIKey: JECNEIMSFCBNCD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 489.57, ALogP 4.61, HBA 4, HBD 1, PSA 69.72, QED 0.57
Compound (SMILES): O=C(CCCn1c(SCC(=O)NCC2CCCO2)nc2ccccc2c1=O)NCc1ccccc1
InChIKey: KAGVUCBIIIEDGM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 494.62, ALogP 2.88, HBA 7, HBD 2, PSA 102.32, QED 0.31
Compound (SMILES): CCCCCCCC[n+]1cccc2c3ccccc3ccc21.[I-]
InChIKey: MFWUSZFHGXZWRK-UHFFFAOYSA-M
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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 292.45, ALogP 5.64, HBA 0, HBD 0, PSA 3.88, QED 0.3
Compound (SMILES): CC(C)c1ccc(C2CC(=O)N3CN(C4CCCCC4)CSC3=C2C#N)cc1
InChIKey: RULVVMOWIPTSAC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 395.57, ALogP 5.16, HBA 4, HBD 0, PSA 47.34, QED 0.71
Compound (SMILES): COc1cccc(N2C(=O)C(Cl)=C(N3CCN[C@@H](C)C3)C2=O)c1
InChIKey: LFALXEADFGFZMM-JTQLQIEISA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 335.79, ALogP 1.31, HBA 5, HBD 1, PSA 61.88, QED 0.84
Compound (SMILES): COc1ccc(CCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cc1
InChIKey: KNDJOOJBIMMEPD-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 367.85, ALogP 3.32, HBA 4, HBD 1, PSA 72.47, QED 0.85
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)c1cccc(OC(F)F)c1
InChIKey: LAQAXZPYNGLNSC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 311.72, ALogP 4.5, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CC1(C(=O)NC(=S)N(Cc2ccccc2)c2ccccn2)CC1(Cl)Cl
InChIKey: OGSXIDHYQQALQI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 394.33, ALogP 4.07, HBA 3, HBD 1, PSA 45.23, QED 0.63
Compound (SMILES): CCOC(=O)N1CCN(CC(=O)N2c3ccccc3Sc3ccccc32)CC1.O=C(O)C(=O)O
InChIKey: UODQJBJEBPIJPD-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 397.5, ALogP 3.59, HBA 5, HBD 0, PSA 53.09, QED 0.79
Compound (SMILES): CSc1nnc(C)c(/C=C/Nc2ccc(Cl)cc2)n1
InChIKey: MNOJIDQPSDODIX-BQYQJAHWSA-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 292.8, ALogP 3.64, HBA 5, HBD 1, PSA 50.7, QED 0.87
Compound (SMILES): Clc1ccccc1-c1ncnc2ccc(Br)cc12
InChIKey: GMZFEGOFIFOLAE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.59, ALogP 4.71, HBA 2, HBD 0, PSA 25.78, QED 0.65
Compound (SMILES): O=C(N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]3CC[C@H]12)OCc1ccccc1
InChIKey: ZSUDQOOAUIJSQP-YAAODAAJSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 535.55, ALogP 1.95, HBA 9, HBD 3, PSA 146.99, QED 0.39
Compound (SMILES): CCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCN(C)C3
InChIKey: DXXGLYBROFCCPZ-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 399.59, ALogP 4.64, HBA 6, HBD 0, PSA 38.13, QED 0.36
Compound (SMILES): O=C(Cn1cc([N+](=O)[O-])cn1)NCc1cc2ccccc2[nH]1
InChIKey: WNCNHEOLLQNXAI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.29, ALogP 1.59, HBA 5, HBD 2, PSA 105.85, QED 0.55
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2)n1)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: HZGGITFMOPTCDW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 412.48, ALogP 1.76, HBA 7, HBD 1, PSA 110.08, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)Cn2nnc(-c3ccccc3N)n2)cc1OC
InChIKey: IKPQFWBHCRNTQB-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 354.37, ALogP 1.58, HBA 8, HBD 2, PSA 117.18, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)/C(=C/c2ccc3c(c2)OCO3)NC(C)=O)cc1
InChIKey: IMLUJTWQXHNHFI-SXGWCWSVSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 354.36, ALogP 2.54, HBA 5, HBD 2, PSA 85.89, QED 0.81
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)cn(Cc3ccc(C)cc3)c2=O)cc1
InChIKey: VIDVAYFQJBWKGN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 425.51, ALogP 3.27, HBA 5, HBD 2, PSA 97.27, QED 0.63
Compound (SMILES): C=CCn1c(COc2ccccc2)nnc1SCC(=O)O
InChIKey: KOJLXPJHGWYWPR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 305.36, ALogP 2.22, HBA 6, HBD 1, PSA 77.24, QED 0.6
Compound (SMILES): Cc1cccc(NCc2ccccc2O)n1
InChIKey: AEENCSHKTVTKMV-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 214.27, ALogP 2.71, HBA 3, HBD 2, PSA 45.15, QED 0.83
Compound (SMILES): Cc1nc(-c2ccc(C)c(S(=O)(=O)N3CCC(C(=O)Nc4ccc(Cl)cc4)CC3)c2)no1
InChIKey: GUIDYZVBCCIJGQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 474.97, ALogP 4.05, HBA 6, HBD 1, PSA 105.4, QED 0.6
Compound (SMILES): Cc1ccc(C)c(CS(=O)(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)c1
InChIKey: CRTGXPKKEINAOE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 424.57, ALogP 4.24, HBA 4, HBD 0, PSA 59.38, QED 0.62
Compound (SMILES): CCOC(=O)N1CCN(c2c(NCCc3ccccc3)c(=O)c2=O)CC1
InChIKey: WYBZIMIJKAIWSZ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 357.41, ALogP 1.22, HBA 6, HBD 1, PSA 78.95, QED 0.78
Compound (SMILES): CN1/C(=C/C(=O)c2ccc(Cl)cc2)Sc2cc3c(cc21)OCO3
InChIKey: YSCYFLTZARESHP-IDUWFGFVSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 345.81, ALogP 4.33, HBA 5, HBD 0, PSA 38.77, QED 0.6
Compound (SMILES): O=C(CCn1c(=S)oc2ccccc21)NC1CCCCCC1
InChIKey: IBWZSTQHBUKDHU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 318.44, ALogP 4.19, HBA 4, HBD 1, PSA 47.17, QED 0.68
Compound (SMILES): CCOC(=O)c1c(O)[n+]([O-])c2ccc(OC)cc2[n+]1[O-]
InChIKey: JHVXPZIBIBATQC-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 280.24, ALogP 0, HBA 6, HBD 1, PSA 109.64, QED 0.48
Compound (SMILES): CC1CN(C(=O)COC(=O)c2ccc(F)cc2Cl)CC(C)O1
InChIKey: UPCCZCYTEVRVQW-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 329.76, ALogP 2.27, HBA 4, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): Br.CCCCn1c(=N)n(CC(=O)c2ccco2)c2ccccc21
InChIKey: QQPPSZNODGNHCC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 297.36, ALogP 3.2, HBA 5, HBD 1, PSA 63.92, QED 0.71
Compound (SMILES): COc1cccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)o2)c1
InChIKey: RVJZAUSQEPAAAE-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 329.74, ALogP 3.65, HBA 5, HBD 1, PSA 77.25, QED 0.79
Compound (SMILES): CC(C)C1O[C@H](/C=C\c2ccccc2)OCC1(C)C
InChIKey: XFPWGDOQIRBMFK-ZYFWRTEDSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.38, ALogP 4.12, HBA 2, HBD 0, PSA 18.46, QED 0.81
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(N4CCCC4=O)cc3)sc2c1
InChIKey: NOIZMAHHWDQENR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 415.5, ALogP 3.08, HBA 6, HBD 1, PSA 96.44, QED 0.71
Compound (SMILES): CCCc1n[nH]c2c1C(c1ccc(OC(=O)c3ccco3)cc1)C(C#N)=C(N)O2
InChIKey: JHGJCBBDIBIKPL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.4, ALogP 3.39, HBA 7, HBD 2, PSA 127.16, QED 0.5
Compound (SMILES): COc1ccc2c(c1)CCc1cn3nc(C)cc3nc1-2
InChIKey: GASVQCFUYUAYDF-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 265.32, ALogP 2.81, HBA 4, HBD 0, PSA 39.42, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)NNC(=O)c2ccccc2-n2cccc2)cc1OC
InChIKey: VSZCJCHWSTWOEN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 380.4, ALogP 2.96, HBA 5, HBD 3, PSA 93.62, QED 0.59
Compound (SMILES): O=C(Cc1cccs1)NCc1cccc(F)c1
InChIKey: RADUKUQNMCTHEY-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 249.31, ALogP 2.75, HBA 2, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: VONBSZVCFHEBKP-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 290.39, ALogP 1.78, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): CC1CC(C)CN(CCCNC(=O)c2csc3c2CCCC3)C1
InChIKey: PSUWUZOXZUGHPC-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 334.53, ALogP 3.72, HBA 3, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)N1CCN(Cc2ccccc2)CC1
InChIKey: OOVRWJNICFAMTA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 353.42, ALogP 2.81, HBA 4, HBD 1, PSA 54.04, QED 0.92
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIKey: VVSUQGHMHWQARH-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 421.97, ALogP 1.77, HBA 4, HBD 0, PSA 78, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3ccc(C(=O)NCc4ccc5c(c4)OCO5)cc32)c(C)c1
InChIKey: DPJVSDOPDMXUGO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 576.61, ALogP 4.07, HBA 8, HBD 2, PSA 120.66, QED 0.3
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3OC)c2)C1
InChIKey: GDDPSVGNXFHLDT-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 536.65, ALogP 4.51, HBA 6, HBD 0, PSA 93.22, QED 0.37
Compound (SMILES): CC(OC(=O)CCNC1=NS(=O)(=O)c2ccccc21)C(=O)N(C)c1ccccc1
InChIKey: LGTSAZNHPIFWKF-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 415.47, ALogP 1.71, HBA 6, HBD 1, PSA 105.14, QED 0.72
Compound (SMILES): CC(C)(C)NC(=O)CN(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: DSLKFJRSNAHDTF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 461.54, ALogP 1.68, HBA 6, HBD 2, PSA 114.04, QED 0.65
Compound (SMILES): CCn1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c2cc(OC)c(OC)cc2c1=O
InChIKey: IKQKKNPCDWGQIP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 455.94, ALogP 3.65, HBA 6, HBD 0, PSA 64.01, QED 0.59
Compound (SMILES): CS(=O)(=O)N1CCCC(C(=O)Nc2ccccc2C(F)(F)F)C1
InChIKey: PVGDNMBPJAIPQR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 350.36, ALogP 2.32, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): COCCNC(=O)c1cnc2ccc(S(=O)(=O)Nc3ccccc3F)cc2c1O
InChIKey: HZNALNVFSVTEAK-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 419.43, ALogP 2.26, HBA 6, HBD 3, PSA 117.62, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(c2c(CN3CCCC3)c(=O)oc3ccccc23)CC1
InChIKey: BQEPGJNWQWTLJX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 419.53, ALogP 3.72, HBA 6, HBD 0, PSA 49.16, QED 0.59
Compound (SMILES): CC(C)C(=O)Nc1ccccc1Cc1ccccc1
InChIKey: LNVCWQHYTKGEBS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 253.35, ALogP 3.87, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): CCOC(=O)CC1CCCCN1C(=O)c1ccc2oc(CCc3ccccc3)nc2c1
InChIKey: YQHZXKPJMOFRSB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 420.51, ALogP 4.56, HBA 5, HBD 0, PSA 72.64, QED 0.52
Compound (SMILES): CC(C)n1c(NCc2ccc(N(C)C)cc2)nc2ccccc21
InChIKey: CQNOTBWJUJFIAS-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 308.43, ALogP 4.3, HBA 4, HBD 1, PSA 33.09, QED 0.76
Compound (SMILES): Cc1cccc(CCn2c(=O)c3ccccc3n(CC(=O)Nc3ccccc3F)c2=O)c1
InChIKey: ISOFOLWSIWJLIU-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 431.47, ALogP 3.49, HBA 5, HBD 1, PSA 73.1, QED 0.51
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(CSCc2cccc(S(=O)(=O)N(C)C)c2)c1
InChIKey: NMCKETLUGKTIKJ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 428.6, ALogP 2.62, HBA 5, HBD 0, PSA 74.76, QED 0.65
Compound (SMILES): COc1ccc(C(=O)CSc2nnnn2Cc2ccccc2)cc1
InChIKey: XZRFUCUFCTYHHL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.41, ALogP 2.71, HBA 7, HBD 0, PSA 69.9, QED 0.49
Compound (SMILES): C=C1CC2C=C(NC(C)=O)CC(C1)C2
InChIKey: XEYRFYLLTNHUQE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 191.27, ALogP 2.38, HBA 1, HBD 1, PSA 29.1, QED 0.63