lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OCCN2C(=O)c3ccccc3C2=O)cc1
InChIKey: GJYGCKXPXBKUCB-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 297.31, ALogP 2.37, HBA 4, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(=O)N2CCCCC2)cc1
InChIKey: ZAHQFNPENKOCMC-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 282.37, ALogP 1.68, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): O=C(COC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12)NCC1CCCO1
InChIKey: YFARIZPLDNVMNO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.43, ALogP 3.49, HBA 5, HBD 1, PSA 77.52, QED 0.63
Compound (SMILES): CC(C)CC(C(=O)NC(=O)NCc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIKey: UANFAVUKWWTYKV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 393.44, ALogP 2.72, HBA 4, HBD 2, PSA 95.58, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccncc2)c(C)c1.Cl
InChIKey: BGQPMLDWKWPHAR-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 262.33, ALogP 2.5, HBA 3, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): NC(=O)CSc1nnc(COc2ccccc2)n1C1CCCCC1
InChIKey: YODNUSOYXCCVON-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 346.46, ALogP 2.94, HBA 6, HBD 1, PSA 83.03, QED 0.78
Compound (SMILES): COC(=O)c1ccc(Oc2nc(NC(C)C)nc(SC)n2)cc1
InChIKey: FDXQXSCHIZXDIE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 334.4, ALogP 2.99, HBA 8, HBD 1, PSA 86.23, QED 0.64
Compound (SMILES): O=C(CCc1nnc(O)nc1O)N1CCOCC1
InChIKey: VZLJDADYRYXADN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 254.25, ALogP -0.93, HBA 7, HBD 2, PSA 108.67, QED 0.72
Compound (SMILES): Cc1cc(C(=O)Nc2cccc3ccccc23)n(-c2ccccc2)n1
InChIKey: BFOPHTONFPIIPJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.39, ALogP 4.59, HBA 3, HBD 1, PSA 46.92, QED 0.6
Compound (SMILES): Cn1cccc1C(=O)OCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1
InChIKey: YRKQSFXGLDAPGS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 380.45, ALogP 3.3, HBA 6, HBD 1, PSA 78.15, QED 0.69
Compound (SMILES): CC1(C)CC(=O)C(C(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)C1
InChIKey: AXCMWKYXNMGJLB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 391.49, ALogP 2.23, HBA 5, HBD 0, PSA 88.59, QED 0.73
Compound (SMILES): CCn1c(=O)cc(OCC(=O)Nc2cccnc2)c2ccccc21
InChIKey: GZHRDVFMEBQOLH-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 323.35, ALogP 2.43, HBA 5, HBD 1, PSA 73.22, QED 0.78
Compound (SMILES): CCn1nc(C)c(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)c1C
InChIKey: RRWAZOGBVAKLEE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.37, ALogP 2.33, HBA 6, HBD 1, PSA 93.93, QED 0.9
Compound (SMILES): CCOC(=O)C1=C(NC(=S)NC(=O)c2ccccc2)c2ccccc2CC12CCCC2
InChIKey: KOKJHNLVAHSLKW-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 434.56, ALogP 4.38, HBA 4, HBD 2, PSA 67.43, QED 0.55
Compound (SMILES): COc1ccc(C(=O)CSc2nnnn2C)c(OC)c1
InChIKey: RPLGSQUFRRQMNA-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 294.34, ALogP 1.2, HBA 8, HBD 0, PSA 79.13, QED 0.58
Compound (SMILES): O=C(NCCOc1ccccc1)c1nc[nH]n1
InChIKey: ZINLFCBRSAHZFK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 232.24, ALogP 0.61, HBA 4, HBD 2, PSA 79.9, QED 0.74
Compound (SMILES): CC(C)OCC(O)CSc1ccccn1
InChIKey: LBSSOCLMOSAKIJ-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 227.33, ALogP 1.96, HBA 4, HBD 1, PSA 42.35, QED 0.75
Compound (SMILES): COC(CNC(=O)c1cnn2c(C)c(Cc3ccccc3)c(C)nc12)OC
InChIKey: AXWMSZSLTAYPIS-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 368.44, ALogP 2.29, HBA 6, HBD 1, PSA 77.75, QED 0.65
Compound (SMILES): CCCCOCCCNS(=O)(=O)c1ccccc1
InChIKey: XNMNIXSSQPDOKG-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 271.38, ALogP 2.17, HBA 3, HBD 1, PSA 55.4, QED 0.7
Compound (SMILES): Cl.c1ccc(Cn2nnnc2C(c2cccs2)N2CCc3ccccc3C2)cc1
InChIKey: XAAMSZBEHLPMPA-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 387.51, ALogP 3.93, HBA 6, HBD 0, PSA 46.84, QED 0.52
Compound (SMILES): Cc1nc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2c(C)c(C)sc2n1
InChIKey: SBEYSIJPNYXBAR-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 420.54, ALogP 3.27, HBA 6, HBD 0, PSA 66.4, QED 0.65
Compound (SMILES): CCCNC(=O)CC1C(=O)N(Cc2ccccc2)C(C)c2nc3ccccc3n21
InChIKey: FGDVYQDCRJZACF-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 390.49, ALogP 3.6, HBA 4, HBD 1, PSA 67.23, QED 0.7
Compound (SMILES): C=CCn1c(SCC(=O)N(CC)CC)nc(O)cc1=O
InChIKey: MJPFZOSUDJLUHE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 297.38, ALogP 1.1, HBA 6, HBD 1, PSA 75.43, QED 0.46
Compound (SMILES): Nc1nnc(SCC(=O)OCc2ccccc2)s1
InChIKey: OTTAIULLBSNMGX-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 281.36, ALogP 1.96, HBA 7, HBD 1, PSA 78.1, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1
InChIKey: BEJLDXPVCCMHDA-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 = 281838.3 nM (pChEMBL 3.549999952316284)
Descriptors: MW 437.52, ALogP 4.31, HBA 4, HBD 3, PSA 104.37, QED 0.53
Compound (SMILES): COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CN1CCC(C(N)=O)(N2CCCCC2)CC1
InChIKey: SLPYQPIHQHCARC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 471.56, ALogP 1.71, HBA 7, HBD 3, PSA 129.99, QED 0.52
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCN(S(=O)(=O)N2CCOCC2)CC1
InChIKey: SVPVHLRTPFJUHP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.53, ALogP 0.72, HBA 5, HBD 0, PSA 87.23, QED 0.72
Compound (SMILES): CCOC(=O)c1c(C)n[nH]c1NCc1ccccc1
InChIKey: OULOTGUILQWKBM-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 259.31, ALogP 2.51, HBA 4, HBD 2, PSA 67.01, QED 0.81
Compound (SMILES): O=C(NC(=S)Nc1cnc2ccccc2c1)c1ccccc1
InChIKey: MKSUYNQRSDJFFK-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 307.38, ALogP 3.36, HBA 3, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): Cc1nc(C)c(-c2csc(NCc3ccccc3)n2)s1
InChIKey: NNJQVTFINZWWKM-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 301.44, ALogP 4.5, HBA 5, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(C(=O)c2ccccc2)o1
InChIKey: JYCKMCBXJUPXNX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.33, ALogP 3.77, HBA 4, HBD 1, PSA 68.54, QED 0.73
Compound (SMILES): CC(CCc1ccccc1)NC(=O)CSc1nccc(O)n1
InChIKey: GFCKSUNAXLENLC-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 317.41, ALogP 2.41, HBA 5, HBD 2, PSA 75.11, QED 0.61
Compound (SMILES): O=C(NNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1
InChIKey: AZXLQAJKHVDNDR-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 456.35, ALogP 2.86, HBA 4, HBD 2, PSA 95.58, QED 0.69
Compound (SMILES): COc1cccc(-n2c(SCC(=O)NCc3ccco3)nnc2-c2c[nH]c3ccccc23)c1
InChIKey: UWOSXGQISJAREN-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 459.53, ALogP 4.43, HBA 7, HBD 2, PSA 97.97, QED 0.33
Compound (SMILES): O=C(CN1CCN(c2ccccn2)CC1)Nc1ccccc1F
InChIKey: BZFHBAKYUDMBHE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 314.36, ALogP 1.98, HBA 4, HBD 1, PSA 48.47, QED 0.94
Compound (SMILES): C=CCS(=O)(=O)N1CCCC(N2CCN(c3ccccc3OC)CC2)C1
InChIKey: NIHYCAMRKJLSIR-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 379.53, ALogP 1.8, HBA 5, HBD 0, PSA 53.09, QED 0.71
Compound (SMILES): CNC(=O)c1ccc(-n2cccn2)nc1
InChIKey: NYBUHUVLZPUVRB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 202.22, ALogP 0.63, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): CCOC(=O)c1cnc(SCC(=O)Nc2cc(OC)cc(OC)c2)nc1N
InChIKey: CZNPSVSZGZCIKI-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 392.44, ALogP 1.98, HBA 9, HBD 2, PSA 125.66, QED 0.39
Compound (SMILES): CCOC(=O)n1c(=O)n(C)c2ccc(Cl)cc21
InChIKey: JRKIASFRFMNFMC-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 254.67, ALogP 2, HBA 5, HBD 0, PSA 53.23, QED 0.78
Compound (SMILES): O=C(NNC(=O)c1ccccc1O)c1ccc(Br)cc1
InChIKey: MZTDUHYESAJYHN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.16, ALogP 2.23, HBA 3, HBD 3, PSA 78.43, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)Nn2c(C)ccc2C)cc1
InChIKey: WXBXRUPJOWGUKN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 264.35, ALogP 2.35, HBA 3, HBD 1, PSA 51.1, QED 0.92
Compound (SMILES): COc1ccc(C)cc1N(CC(=O)Nc1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIKey: OCLJGMYTOWLJQC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 406.46, ALogP 2.18, HBA 6, HBD 1, PSA 94.17, QED 0.79
Compound (SMILES): O=C(O)c1ccc(O)c(N2C(=O)Nc3ccccc3N2O)c1
InChIKey: MLWXMBUSYSRCCT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 301.26, ALogP 2.25, HBA 5, HBD 4, PSA 113.34, QED 0.68
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)C2c2ccc(C)o2)c1C
InChIKey: DCNVTVDGZBNHNZ-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 443.5, ALogP 2.85, HBA 7, HBD 2, PSA 116.08, QED 0.48
Compound (SMILES): CCCOc1ccccc1/C=C1\SC(N2CCCCC2)=NC1=O
InChIKey: BNHDPYYOSDNRBF-SSZFMOIBSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.45, ALogP 3.93, HBA 4, HBD 0, PSA 41.9, QED 0.78
Compound (SMILES): CCOc1nc2cnccc2n(CC(=O)Nc2c(C)cccc2CC)c1=O
InChIKey: SCMSDYJMTLUMKX-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 366.42, ALogP 2.7, HBA 6, HBD 1, PSA 86.11, QED 0.72
Compound (SMILES): Cc1ccc2c([N+](=O)[O-])cccc2n1
InChIKey: XJHADKRGUJCHOO-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 188.19, ALogP 2.45, HBA 3, HBD 0, PSA 56.03, QED 0.51
Compound (SMILES): Cc1cc(C)c(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(C)c1
InChIKey: ZKPYSZINGAYBRR-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 427.46, ALogP 3.15, HBA 7, HBD 1, PSA 111.01, QED 0.43
Compound (SMILES): Nc1ccc(C(=O)Nc2cccc3ncccc23)cc1
InChIKey: PPUHHAUWKRGWDU-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.3, ALogP 3.07, HBA 3, HBD 2, PSA 68.01, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)C2CN(C)CC2C(=O)c2ccc(C)cc2)cc1
InChIKey: DHOWIUDKAWCXFP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 321.42, ALogP 3.55, HBA 3, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): CSCC(C)N1CCC(N2CCC(C(=O)NCc3ccccn3)CC2)CC1
InChIKey: AQALSBPACQYNOC-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 390.6, ALogP 2.63, HBA 5, HBD 1, PSA 48.47, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1ccc(CN2CCOCC2)cc1
InChIKey: VRUPBUVZLPMGLT-XBXARRHUSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 450.39, ALogP 4.35, HBA 4, HBD 2, PSA 53.6, QED 0.52
Compound (SMILES): O=C(CSc1ccc2ccccc2c1)Nc1nc2ccccc2[nH]1
InChIKey: MPBKSISDPKDPER-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.42, ALogP 4.45, HBA 3, HBD 2, PSA 57.78, QED 0.54
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1OC
InChIKey: UYALHBAJRAJZHH-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 356.42, ALogP 2.72, HBA 5, HBD 1, PSA 60.03, QED 0.86
Compound (SMILES): CSc1ccccc1NC(=O)CN(C)CC(=O)Nc1c(F)cccc1F.O=C(O)C(=O)O
InChIKey: WNXFGVZJCRWIFA-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 379.43, ALogP 3.2, HBA 4, HBD 2, PSA 61.44, QED 0.73
Compound (SMILES): Cc1cccc(/C=C/C(=O)c2cc(Br)ccc(=O)c2O)c1
InChIKey: ZPIGNPRACDNTMC-FNORWQNLSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 345.19, ALogP 3.72, HBA 3, HBD 1, PSA 54.37, QED 0.68
Compound (SMILES): CC(C)c1ccc(C2C3=C(O)OCC3=Nc3cc4c(cc32)OCO4)cc1
InChIKey: AJSCWYGPGGESPI-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.39, ALogP 4.56, HBA 5, HBD 1, PSA 60.28, QED 0.86
Compound (SMILES): C#CCOC(=O)c1ccccc1C(=O)N(CC)CC
InChIKey: CQAKKCMGIBYDKI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 259.3, ALogP 1.96, HBA 3, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): Clc1ccc(-c2nnsc2SCc2ccccc2)cc1
InChIKey: AKOLVTAMCWOGHR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.85, ALogP 5.15, HBA 4, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): O=C(Nc1ccc(O)c(C(=O)O)c1)c1cccc(NC(=O)c2ccco2)c1
InChIKey: HTJWLEGCECXGSQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.33, ALogP 3.19, HBA 5, HBD 4, PSA 128.87, QED 0.51
Compound (SMILES): CCOC(=O)n1c(SCC(N)=O)nc2ccccc21
InChIKey: WDRGLUQNHPFXCJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 279.32, ALogP 1.62, HBA 6, HBD 1, PSA 87.21, QED 0.86
Compound (SMILES): Fc1cc(Cl)ccc1N=C(S)NCCN1CCOCC1
InChIKey: YYLUQKSYMSAENG-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 317.82, ALogP 2.32, HBA 3, HBD 2, PSA 36.86, QED 0.51
Compound (SMILES): O=C(c1cc(COc2ccc(F)cc2F)on1)N1C[C@H]2CC[C@H]1C2
InChIKey: SIUHJBMIPQVZGB-JQWIXIFHSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 334.32, ALogP 3.16, HBA 4, HBD 0, PSA 55.57, QED 0.86
Compound (SMILES): COC(=O)CSC1=C(C#N)C(c2ccccc2OC)C(C(=O)OC)C(=O)N1
InChIKey: GHOGZMABNBYCRE-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 390.42, ALogP 1.34, HBA 8, HBD 1, PSA 114.72, QED 0.57
Compound (SMILES): CCCn1c(C)cc(C(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)c1C
InChIKey: IJYFUFMFHILFTE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 393.49, ALogP 4.36, HBA 6, HBD 0, PSA 66.12, QED 0.44
Compound (SMILES): C=CCNc1oc(-c2cccc3ccccc23)nc1C#N
InChIKey: HSHVTKVVHVMJSJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 275.31, ALogP 3.96, HBA 4, HBD 1, PSA 61.85, QED 0.73
Compound (SMILES): CCCCc1ccc(NC(=O)Nc2cnccn2)cc1
InChIKey: QOOHIUQBSHRKNT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 270.34, ALogP 3.46, HBA 3, HBD 2, PSA 66.91, QED 0.87
Compound (SMILES): C=CCOc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)n1C
InChIKey: GXBWONZPJWEOLO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 360.8, ALogP 1.7, HBA 7, HBD 0, PSA 71.05, QED 0.65
Compound (SMILES): N=C(NOC(=O)Nc1ccccc1)c1cccc(C(F)(F)F)c1
InChIKey: XAWJCQBENLYXHC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 323.27, ALogP 3.78, HBA 3, HBD 3, PSA 74.21, QED 0.45
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)Cn1c(CCC(=O)O)ccc1-c1ccccc1
InChIKey: CAMSLWYTMDDOQJ-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 396.87, ALogP 4.77, HBA 3, HBD 2, PSA 71.33, QED 0.6
Compound (SMILES): CCCn1nnc(NC(=O)c2ccc3c(c2)OCO3)n1
InChIKey: JDJRJWBRTDACII-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 275.27, ALogP 1.06, HBA 7, HBD 1, PSA 91.16, QED 0.9
Compound (SMILES): N#CC1=C(N)NC(SCc2ccc(F)cc2)=C(C#N)C12CCCCC2
InChIKey: JJMCWTNJJONPRD-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.45, ALogP 4.04, HBA 5, HBD 2, PSA 85.63, QED 0.86
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccco2)c1)c1ccc2c(c1)OCO2
InChIKey: JPBMOXZZZJGDSS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.33, ALogP 3.51, HBA 5, HBD 2, PSA 89.8, QED 0.75
Compound (SMILES): Nc1nc(-c2ccc(C(=O)O)cc2)cs1
InChIKey: DGZPYJBDYGAEBE-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 220.25, ALogP 2.09, HBA 4, HBD 2, PSA 76.21, QED 0.81
Compound (SMILES): CC(=O)Cc1ccccc1OCC(=O)O
InChIKey: JNEYTRRUROUDSN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 208.21, ALogP 1.28, HBA 3, HBD 1, PSA 63.6, QED 0.79
Compound (SMILES): CCC(CC)C(=O)Nc1cc(Cl)ccc1C
InChIKey: JEIACRICTDRCTF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 239.75, ALogP 4.02, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): Cc1ccc(SCC(=O)c2cc(C)c(OC(=S)N(C)C)c(C)c2)cc1
InChIKey: AHQVFZJRJUXVIC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 373.54, ALogP 4.81, HBA 4, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): Cc1n[nH]c2c1C(c1cccc(O)c1)C1=C(O)CC(C)(C)CC1=N2
InChIKey: LLKQEBREARMLHO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 323.4, ALogP 4.27, HBA 4, HBD 3, PSA 81.5, QED 0.73
Compound (SMILES): C=C(C)CSc1nc2cc(Br)c(C)[nH]c-2n1
InChIKey: NLAHYMGQRZQKQK-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 298.21, ALogP 3.65, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): Cc1cc(C(F)(F)F)nn1CC(=O)N(C)c1ccccc1
InChIKey: CQSTUQBSUVBJIK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.28, ALogP 2.87, HBA 3, HBD 0, PSA 38.13, QED 0.87
Compound (SMILES): CC(C)CCC1(CCNC(C)c2cccs2)CCOC(C)(C)C1
InChIKey: NUYURMBOCIDFQI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.57, ALogP 5.8, HBA 3, HBD 1, PSA 21.26, QED 0.65
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2ccccc2OC)c1
InChIKey: RTARXUAXNQFDGD-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 431.56, ALogP 3.58, HBA 5, HBD 1, PSA 78.95, QED 0.69
Compound (SMILES): COc1ccc(/C=C/C(O)=C(\C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)cc1OC
InChIKey: FVVJWYSZZNNKCQ-HHYHAGCXSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 459.51, ALogP 3.63, HBA 9, HBD 1, PSA 105.66, QED 0.32
Compound (SMILES): COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cncc(Br)c1
InChIKey: ZKQBUERBQISHDU-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 402.25, ALogP 2.84, HBA 4, HBD 2, PSA 84.08, QED 0.64
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C\c1cn(CCC#N)nc1-c1ccc(Cl)cc1
InChIKey: FKQIRCPLQHRCIX-STZFKDTASA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 415.88, ALogP 4.92, HBA 5, HBD 0, PSA 74.28, QED 0.55
Compound (SMILES): O=C(N/C(=C/c1ccc(Br)cc1)C(=O)N1CCOCC1)c1ccco1
InChIKey: NBAQMXUFKQCQSW-NTCAYCPXSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.25, ALogP 2.67, HBA 4, HBD 1, PSA 71.78, QED 0.79
Compound (SMILES): Cc1cc(O)nc(N2CCc3ccccc3C2)n1
InChIKey: GVOCFAINBIGULA-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 241.29, ALogP 2.05, HBA 4, HBD 1, PSA 49.25, QED 0.83
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2nnc(N=C(S)Nc3ccccc3)s2)c1
InChIKey: FFCQBANGSZWTMH-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 415.5, ALogP 3.84, HBA 7, HBD 3, PSA 97.73, QED 0.32
Compound (SMILES): CC(=O)NC1(C(F)(F)F)NC(=O)N(CC(C)C)C1=O
InChIKey: DSNMOTGTZWRBEU-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 281.23, ALogP 0.59, HBA 3, HBD 2, PSA 78.51, QED 0.74
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)Nc3ncc(Cl)cc3Cl)nc3ccccc32)cc1
InChIKey: YULXOLBQMJTMLE-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 443.36, ALogP 5.77, HBA 5, HBD 1, PSA 59.81, QED 0.4
Compound (SMILES): Clc1ccc(-c2ccnc(-n3cccc3)n2)s1
InChIKey: FVCAAUADNSOSIV-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 261.74, ALogP 3.65, HBA 4, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): CCO[C@@H]1OC(C(=O)NCc2ccccc2)=C[C@H](c2ccc3c(c2)OCO3)[C@H]1CCCO
InChIKey: UIKKXOQTYWGZBS-UMEGOILYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 439.51, ALogP 3.48, HBA 6, HBD 2, PSA 86.25, QED 0.62
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1c2c(nc3ccccc13)CCC2
InChIKey: NCWFYERZCOEEFZ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 437.52, ALogP 3, HBA 5, HBD 1, PSA 88.6, QED 0.68
Compound (SMILES): CC12CC3CC(C)(C1)CC(C(=O)NC(=S)N1CCOCC1)(C3)C2
InChIKey: ZHGZBTLLWHQADW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 336.5, ALogP 2.72, HBA 3, HBD 1, PSA 41.57, QED 0.75