lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1cc(Cl)c(C(=O)Nc2ccc(OC)c(OC)c2)n1
InChIKey: CLASNMGCTROMMF-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 309.75, ALogP 2.83, HBA 5, HBD 1, PSA 65.38, QED 0.92
Compound (SMILES): C=CCNC(=O)c1onc(CSc2cc(C)cc(C)c2)c1C(=O)O
InChIKey: MVWIPZLDZGAODL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.41, ALogP 3.2, HBA 5, HBD 2, PSA 92.43, QED 0.59
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1C1Nc2ccccc2-n2cccc21
InChIKey: TWIGDZGBHDQKOR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 331.2, ALogP 5, HBA 3, HBD 2, PSA 37.19, QED 0.66
Compound (SMILES): CC(C)CN1CCC(Oc2cccc(C(=O)NCCc3ccccc3)c2)CC1
InChIKey: VZHGZCCXTQWEKN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 380.53, ALogP 4.16, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): Cc1ccc(OCCCCn2ccnc2)c([N+](=O)[O-])c1
InChIKey: LHVHOJILFZETBG-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 275.31, ALogP 2.96, HBA 5, HBD 0, PSA 70.19, QED 0.44
Compound (SMILES): CN(C)CCN/C=C1/C(=O)N(Cc2ccc3c(c2)OCO3)C(=O)c2ccccc21
InChIKey: GGKNFWDEBJGUQU-LDADJPATSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 393.44, ALogP 2.09, HBA 6, HBD 1, PSA 71.11, QED 0.46
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CCCC3=O
InChIKey: ITWUGZSJDMBOPH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 199.25, ALogP 3, HBA 1, HBD 1, PSA 32.86, QED 0.69
Compound (SMILES): O=C(CCn1cnc2ccccc2c1=O)Nc1nc(-c2ccc(Br)cc2)cs1
InChIKey: RASQLSXSMJLKJJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 455.34, ALogP 4.31, HBA 6, HBD 1, PSA 76.88, QED 0.49
Compound (SMILES): C=C(C)CN1C(=O)C(O)(CC(=O)c2ccc3c(c2)OCCO3)c2ccccc21
InChIKey: ZEHIERPRNLXUDX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 379.41, ALogP 2.84, HBA 5, HBD 1, PSA 76.07, QED 0.64
Compound (SMILES): Cc1ccccc1Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O
InChIKey: HUAFITKUNHRAHW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.37, ALogP 2.53, HBA 6, HBD 0, PSA 65.6, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC(C)(C)OC4)cc1
InChIKey: MONLTSXWCAJCLL-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 400.46, ALogP 2.35, HBA 8, HBD 1, PSA 95.34, QED 0.72
Compound (SMILES): Cc1c(C(=O)N2CC3(CC(c4cccc(NC(=O)CC(c5ccccc5)c5ccccc5)c4)=NO3)C[C@@H]2C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: CXJSWAJWSJFGBK-NQUIPPIDSA-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 676.69, ALogP 5.24, HBA 9, HBD 2, PSA 200.37, QED 0.17
Compound (SMILES): Cc1cccc2c(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc(-c3cccc(Br)c3)nc12
InChIKey: UIQFBSZKGJMVGL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 504.38, ALogP 5.16, HBA 4, HBD 0, PSA 66.65, QED 0.39
Compound (SMILES): O=c1oc2cc(OCc3ccc(F)cc3F)ccc2cc1-c1ccc2ccccc2n1
InChIKey: BNGAOJCPQQULDM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 415.4, ALogP 5.87, HBA 4, HBD 0, PSA 52.33, QED 0.34
Compound (SMILES): CC(C(=O)N1CCCc2c1c(=O)oc1ccc(O)cc21)N1CCc2ccccc2C1
InChIKey: KWZSGSFNDBWIGV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 404.47, ALogP 3.22, HBA 5, HBD 1, PSA 73.99, QED 0.66
Compound (SMILES): O=S(=O)(c1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)o2)cc1)N1CCCC1
InChIKey: VTHMHXSRJKCOEJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 469.55, ALogP 3.86, HBA 9, HBD 0, PSA 115.22, QED 0.37
Compound (SMILES): CCOC(=O)c1cnc2sc3c(n2c1=O)CCCC3
InChIKey: BGMNZDHZPMWRQA-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 278.33, ALogP 1.81, HBA 6, HBD 0, PSA 60.67, QED 0.79
Compound (SMILES): CCc1cc2c3c(c1)C1(C(=O)N3C(C)(C)C=C2C)C(C#N)=C(N)Oc2nc(O)nc(O)c21
InChIKey: AMORDMNBOMYMPR-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 431.45, ALogP 2.36, HBA 8, HBD 3, PSA 145.59, QED 0.62
Compound (SMILES): CC(C)CC(CO)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CCC1=O
InChIKey: KVEPMAURIRKNNG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 387.31, ALogP 3.07, HBA 3, HBD 1, PSA 60.85, QED 0.84
Compound (SMILES): Cc1ccc(Nc2nnc(SCC(=O)NCCN3C(=O)CSC3=O)s2)cc1C
InChIKey: HWGCUTSWCUNIKW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.57, ALogP 2.8, HBA 9, HBD 2, PSA 104.29, QED 0.61
Compound (SMILES): CC(=O)N1CCc2cc(C(=O)CN3CCC(C)CC3)ccc21
InChIKey: CIVJKCJNCZQMEZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.4, ALogP 2.51, HBA 3, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)C1
InChIKey: QNXPHYILMGYAJB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 465.55, ALogP 5.38, HBA 5, HBD 0, PSA 72.39, QED 0.37
Compound (SMILES): CCCCCCC(=O)NN/C=C1\C(=O)NC(=S)N(C(C)CC)C1=O
InChIKey: AOXNJCIOAOFNDR-ZRDIBKRKSA-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 354.48, ALogP 1.5, HBA 5, HBD 3, PSA 90.54, QED 0.19
Compound (SMILES): N#CC1=C(N)N=C(S)C(C(N)=O)C1c1ccccc1F
InChIKey: YAAPJKWMAGHGGK-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 290.32, ALogP 1.05, HBA 4, HBD 3, PSA 105.26, QED 0.71
Compound (SMILES): COC(=O)c1sc(NC(=O)COc2ccccc2)nc1C
InChIKey: MTKPXSBSHWFCGN-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 306.34, ALogP 2.26, HBA 6, HBD 1, PSA 77.52, QED 0.86
Compound (SMILES): O=c1nc2n(c(O)c1C(c1ccc(Cl)cc1)c1c(O)nc3n(c1=O)CCCS3)CCCS2
InChIKey: VHQXAHKFEJEDIE-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 490.99, ALogP 3.04, HBA 10, HBD 2, PSA 110.24, QED 0.54
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1nc[nH]n1
InChIKey: QBJLEMKEFPWEHE-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  35657 nM (pChEMBL 4.447999954223633)
Descriptors: MW 407.5, ALogP 2.17, HBA 8, HBD 2, PSA 101.6, QED 0.61
Compound (SMILES): Cc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1
InChIKey: BXPLWGJNFGTMPI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.41, ALogP 4.28, HBA 5, HBD 2, PSA 89.16, QED 0.54
Compound (SMILES): C[C@H](NC(N)=O)C(=O)OCC(=O)Nc1ccc(OC(F)F)cc1
InChIKey: QMXFZBMHKSNIKW-ZETCQYMHSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 331.28, ALogP 0.83, HBA 5, HBD 3, PSA 119.75, QED 0.64
Compound (SMILES): CC(C)n1c(S)nc2cc(Cl)ccc21
InChIKey: ZEUJUWLYXXACIB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 226.73, ALogP 3.56, HBA 3, HBD 1, PSA 17.82, QED 0.74
Compound (SMILES): COc1ccc(CCNC(=O)c2nnn(-c3ccc4c(c3)OCCO4)c2N)cc1OC
InChIKey: GFTDUGFNPKHYDV-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.45, ALogP 1.61, HBA 9, HBD 2, PSA 122.75, QED 0.59
Compound (SMILES): Cc1nnc(NCCc2ccccc2)c2ccccc12
InChIKey: HAMQQKTWBRIYLP-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 263.34, ALogP 3.59, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): Cc1ccc(-n2c(N)cc(=O)nc2SCC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: VNURONBSNHHYJL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 435.55, ALogP 2.56, HBA 7, HBD 1, PSA 84.46, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3CCCO3)CC2)cc1
InChIKey: WITKSLFKOVIOKX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.48, ALogP 1.69, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): O=c1c2cc(-c3ccccc3)sc2nc2n1N=C(c1ccccc1)CS2
InChIKey: OHFCMAKJCYLGAZ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 375.48, ALogP 4.48, HBA 6, HBD 0, PSA 47.25, QED 0.49
Compound (SMILES): Cc1cc(OCC(=O)Nc2cnn(CCCC(=O)O)c2)ccc1[N+](=O)[O-]
InChIKey: ONHWITUZXYBLSM-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 362.34, ALogP 1.98, HBA 7, HBD 2, PSA 136.59, QED 0.51
Compound (SMILES): Cc1cc(NC(=O)C2CC(c3c(F)cccc3Cl)=NO2)n(-c2ccccc2)n1
InChIKey: HUWSDCVBZSRFOM-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 398.83, ALogP 4.1, HBA 5, HBD 1, PSA 68.51, QED 0.72
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1C1NN=C(c2cccc3ccccc23)S1
InChIKey: FIMZPIPHFUPFON-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 365.41, ALogP 4.45, HBA 6, HBD 1, PSA 76.76, QED 0.55
Compound (SMILES): COC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2cc(C)ccc2nc1Cl
InChIKey: ROUFFNHQURXSPM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.81, ALogP 3.45, HBA 6, HBD 1, PSA 98.23, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2cccs2)cc1
InChIKey: QTZXWZVWPZHFGK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 437.54, ALogP 1.23, HBA 6, HBD 2, PSA 104.81, QED 0.66
Compound (SMILES): CCSc1ncnc2c(C#N)c3n(c12)CCCCC3
InChIKey: NDBXVQAMIDSESR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 272.38, ALogP 3.14, HBA 5, HBD 0, PSA 54.5, QED 0.62
Compound (SMILES): O=C(CCCOc1ccccc1)N1CCN(c2ccccn2)CC1
InChIKey: UNLWICQMOUCWDM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.41, ALogP 2.59, HBA 4, HBD 0, PSA 45.67, QED 0.77
Compound (SMILES): CCO[C@@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@H](C2CCCCC2)[C@H]1CCCO
InChIKey: AHDYIVBCXUSCMN-MPCDZSKCSA-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 441.57, ALogP 4.04, HBA 5, HBD 3, PSA 96.47, QED 0.55
Compound (SMILES): Cc1ccc(-n2cc(CN3CCNC(=O)CC3)c(-c3cccc(C)c3)n2)cc1
InChIKey: ODRAMVUQKAPBOV-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 374.49, ALogP 3.48, HBA 4, HBD 1, PSA 50.16, QED 0.76
Compound (SMILES): CN(C)CCN(CC1CCCN(Cc2ccccc2F)C1)C(=O)c1ccc(Cl)cc1
InChIKey: UCIMUKXLDLVTCK-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 431.98, ALogP 4.4, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): O=C(c1cc2c(ccc3ccccc32)oc1=O)N1CCCC1
InChIKey: AWPHLNBSDHHZCL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 293.32, ALogP 3.18, HBA 3, HBD 0, PSA 50.52, QED 0.51
Compound (SMILES): Cc1cc(NC(=O)c2cc(C3CC3)on2)n(-c2ccccc2)n1
InChIKey: SCQDKNKPAMIECB-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 308.34, ALogP 3.3, HBA 5, HBD 1, PSA 72.95, QED 0.8
Compound (SMILES): CCOc1cc2c(cc1OC)C(NC(=O)C(F)(F)F)CC2=O
InChIKey: VOBBHULYUCVFAR-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 317.26, ALogP 2.4, HBA 4, HBD 1, PSA 64.63, QED 0.93
Compound (SMILES): COc1ccccc1N1CCN(C2CCCN(C(=O)CN3CCCCC3=O)C2)CC1
InChIKey: CWDMHDYDUAZWOM-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 414.55, ALogP 1.82, HBA 5, HBD 0, PSA 56.33, QED 0.74
Compound (SMILES): CC(=O)NC1=NN(C(C)=O)C(C)(c2ccc(Cl)s2)S1
InChIKey: JGNDUWAOYZTXLC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 317.82, ALogP 2.58, HBA 5, HBD 1, PSA 61.77, QED 0.87
Compound (SMILES): CN1CCOC(O)=C1N=Nc1cc(Cl)ccc1Cl
InChIKey: HRNGHKNLUYQGPB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 288.13, ALogP 3.72, HBA 5, HBD 1, PSA 57.42, QED 0.84
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c1C
InChIKey: GFBGQOCUQORCOI-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 369.38, ALogP 1.98, HBA 5, HBD 2, PSA 108.57, QED 0.63
Compound (SMILES): O=C1CC(N2CCN(c3ccc(Cl)cc3)CC2)C(=O)N1c1ccc(F)cc1
InChIKey: RHOMTYKCHCJYAE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 387.84, ALogP 2.93, HBA 4, HBD 0, PSA 43.86, QED 0.76
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2cccs2)cc1
InChIKey: UVFHWZSRTMBEET-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.46, ALogP 2.23, HBA 6, HBD 2, PSA 101.57, QED 0.68
Compound (SMILES): COCCNC(=O)Nc1ccc2c(c1)N(C)C(=O)CS2
InChIKey: VFNBZNSQRYGYST-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 295.36, ALogP 1.52, HBA 4, HBD 2, PSA 70.67, QED 0.83
Compound (SMILES): Cc1cccc(C(=O)Nc2scc(CC(C)C)c2C(=O)O)c1
InChIKey: JBMZFEUXARNHIT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 317.41, ALogP 4.21, HBA 3, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): CCCCCCCOc1ccc(C2CC(=O)N(C)C2=O)cc1
InChIKey: UHOJFQNFJDCEOM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 303.4, ALogP 3.51, HBA 3, HBD 0, PSA 46.61, QED 0.55
Compound (SMILES): COc1ccc(NC=C2C(=O)CCCC2=O)cc1
InChIKey: FCGQYVGDKUADNN-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 245.28, ALogP 2.31, HBA 4, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): CCCCn1c(=O)c(-c2ccccc2)c(O)c2ccccc21
InChIKey: BITGZPFCMXYHLN-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 293.37, ALogP 4.17, HBA 3, HBD 1, PSA 42.23, QED 0.78
Compound (SMILES): COc1cc(C(=O)Nc2nc(-c3ccc(C)cc3)cs2)ccc1OCC(=O)N1CCOCC1
InChIKey: GJITXJVHFHYZQC-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 467.55, ALogP 3.62, HBA 7, HBD 1, PSA 89.99, QED 0.57
Compound (SMILES): COCCNc1ncnc2c1cnn2Cc1ccc(Cl)cc1
InChIKey: JDPFQLZVZQGJHC-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 317.78, ALogP 2.59, HBA 6, HBD 1, PSA 64.86, QED 0.71
Compound (SMILES): Cc1ccc(-n2ncc3c2ncn2c(-c4ccncc4)nnc32)cc1
InChIKey: LKXIIMWSFROPSV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 327.35, ALogP 2.83, HBA 7, HBD 0, PSA 73.79, QED 0.5
Compound (SMILES): COc1ccc(-c2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc2)nn1
InChIKey: PEZIAHZIWLZHQU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 400.42, ALogP 3.17, HBA 7, HBD 1, PSA 124.32, QED 0.5
Compound (SMILES): Cc1ccc(-n2c(N)c(C(=O)N3CCOCC3)sc2=S)cc1
InChIKey: DYGKDHWVWSAGOQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 335.45, ALogP 2.63, HBA 6, HBD 1, PSA 60.49, QED 0.86
Compound (SMILES): CC1CCN(C(=S)c2ccc(-c3ccc(Cl)cc3Cl)o2)CC1
InChIKey: DADSUKDVNXPZJC-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 354.3, ALogP 5.66, HBA 2, HBD 0, PSA 16.38, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1ccccc1
InChIKey: YOJKKXRJMXIKSR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 199.21, ALogP 3.26, HBA 2, HBD 0, PSA 43.14, QED 0.55
Compound (SMILES): CCOc1cccc(-c2nnc3sc(-c4cc(OC)c(OC)c(OC)c4)nn23)c1
InChIKey: DWVBTTYQZMGCFA-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 412.47, ALogP 3.94, HBA 9, HBD 0, PSA 80, QED 0.45
Compound (SMILES): COc1ccc2[nH]c(C(=O)Nc3ccccc3Cl)cc2c1
InChIKey: DGKUOENXHCVUGQ-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 300.75, ALogP 4.08, HBA 2, HBD 2, PSA 54.12, QED 0.77
Compound (SMILES): CCN1CCN(C(S)=Nc2ccc3nc(N4CCN(CC)CC4)cc(C)c3c2)CC1
InChIKey: FGXORRWTASCLIV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 426.63, ALogP 3.24, HBA 5, HBD 1, PSA 38.21, QED 0.46
Compound (SMILES): Cn1c(=O)c(-c2ccccc2)nn2c3ccccc3nc12
InChIKey: IIGCLALIPYWWSW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.3, ALogP 2.25, HBA 5, HBD 0, PSA 52.19, QED 0.54
Compound (SMILES): CCOC(=O)N1CCN(C2=CC(=O)OC23CCCCC3)CC1
InChIKey: PEDUOYDXFNYXOC-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 308.38, ALogP 1.9, HBA 5, HBD 0, PSA 59.08, QED 0.73
Compound (SMILES): Cc1cc(NCc2ccccn2)n2ncc(-c3ccc(Cl)cc3)c2n1
InChIKey: HREVLIWZBBVYHV-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 349.83, ALogP 4.37, HBA 5, HBD 1, PSA 55.11, QED 0.59
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C\c1cc(C)n(C)c1C
InChIKey: BOUAFVMSMXSUPJ-BOPFTXTBSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 293.37, ALogP 3.45, HBA 3, HBD 0, PSA 37.6, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(-c3ccc4[nH]c(C)c(C)c4c3)o2)cc1C
InChIKey: KHRCQCJXGLLTAL-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 391.5, ALogP 5.43, HBA 5, HBD 1, PSA 71.78, QED 0.36
Compound (SMILES): Cc1oc(C(C)(C)C)c(CN2CCCC2)c1C(=O)O.Cl
InChIKey: UENSHERLWNPHSO-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 265.35, ALogP 3.18, HBA 3, HBD 1, PSA 53.68, QED 0.91
Compound (SMILES): CCCCn1c(=O)c(C(=O)Nc2ccccc2)c(O)c2ccccc21
InChIKey: OSTYNJWCELHMRP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 336.39, ALogP 3.76, HBA 4, HBD 2, PSA 71.33, QED 0.75
Compound (SMILES): OCCOCCn1c(C2CCCN2c2nc(-c3ccc(F)cc3)cs2)nc2cc(Cl)c(Cl)cc21
InChIKey: VPVADOQVOBHBHJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 6108 nM (pChEMBL 5.210000038146973)
Descriptors: MW 521.45, ALogP 5.96, HBA 7, HBD 1, PSA 63.41, QED 0.29
Compound (SMILES): Nc1ccc2nc(NC(=O)C3CCCCC3)sc2c1
InChIKey: DLVWUTLFCCKHHZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 275.38, ALogP 3.4, HBA 4, HBD 2, PSA 68.01, QED 0.83
Compound (SMILES): COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCC(F)(F)F)cc1
InChIKey: SOCLLRGXVNLMEV-UHFFFAOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 460.43, ALogP 2.36, HBA 6, HBD 1, PSA 102.01, QED 0.61
Compound (SMILES): COc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2cccnc2)cc1
InChIKey: HODVIJYQAHEUKD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 496.53, ALogP 3.52, HBA 8, HBD 1, PSA 115.38, QED 0.33
Compound (SMILES): CCCCNC(=O)Nc1c(C)cc(SC#N)cc1C
InChIKey: HRNAJIPDJLBBDC-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 277.39, ALogP 3.8, HBA 3, HBD 2, PSA 64.92, QED 0.49
Compound (SMILES): O=c1c(Cl)c(NCc2ccc(F)cc2Cl)cnn1C12CC3CC(CC(C3)C1)C2
InChIKey: UUHJVMAMHRVLAD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.33, ALogP 5.23, HBA 4, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): Fc1ccc(-c2csc(N3CCOCC3)n2)cc1
InChIKey: ZRUYUEXEWVXEDR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of prostate-specific antigen secretion into media after 3 days
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 264.32, ALogP 2.79, HBA 4, HBD 0, PSA 25.36, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(O)c2ccccc23)cc1
InChIKey: MUTNNJPNTPQWDD-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 340.36, ALogP 2.12, HBA 7, HBD 1, PSA 97.45, QED 0.6
Compound (SMILES): Cc1ccccc1C(=O)c1c[nH]c(C(N)=O)c1
InChIKey: SUBGZYGBXMABPG-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 228.25, ALogP 1.65, HBA 2, HBD 2, PSA 75.95, QED 0.78
Compound (SMILES): CSc1ccccc1C(=O)C1CCCN(C(=O)c2ccc(N3CCOCC3)cc2)C1
InChIKey: SQWITMCFJXIWJZ-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 424.57, ALogP 3.98, HBA 5, HBD 0, PSA 49.85, QED 0.54
Compound (SMILES): O=C(Nc1cccnc1Cl)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: JEMAMIZUXRYNRO-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 393.9, ALogP 3.55, HBA 4, HBD 1, PSA 79.37, QED 0.81
Compound (SMILES): Cc1cc(-c2nnc(CCC(=O)N(CC3CCC3)CC3CCCO3)o2)no1
InChIKey: PBTFSPVXGALCDV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 374.44, ALogP 2.77, HBA 7, HBD 0, PSA 94.49, QED 0.7