lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c(=O)n(C)c1=O
InChIKey: WTDSPTSTADXWHD-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 382.42, ALogP -0.27, HBA 7, HBD 0, PSA 84.62, QED 0.73
Compound (SMILES): O=C(N[C@@H](c1ccccc1)[C@@H]1C[C@H]1C(=O)O)OCc1ccccc1
InChIKey: FVDNWMSILQTEBU-ZACQAIPSSA-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 325.36, ALogP 3.37, HBA 3, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): COc1ccc(OC)c(-c2csc(NC(=O)CSc3ccc([N+](=O)[O-])cc3)n2)c1
InChIKey: UIIUXXJFXUPLSK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 431.5, ALogP 4.47, HBA 8, HBD 1, PSA 103.59, QED 0.32
Compound (SMILES): CSc1ccc(CN2CCC(C(=O)NCc3ccc(C)cc3)CC2)cc1.O=C(O)C(=O)O
InChIKey: DFFYXUJRYUBYNM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.55, ALogP 4.25, HBA 3, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): Cc1csc(NC(=O)CSc2nc3ccccc3c3c2CCCC3)n1
InChIKey: RHHDWOQACJSNHD-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 369.52, ALogP 4.61, HBA 5, HBD 1, PSA 54.88, QED 0.68
Compound (SMILES): Cc1cc(O)nc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1
InChIKey: LSVIKINMUCOCCD-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 358.45, ALogP 3.34, HBA 7, HBD 2, PSA 88, QED 0.54
Compound (SMILES): N#Cc1c(N)nc2c(c1-c1cccs1)CCCC2
InChIKey: FTKATHYCSFVXJI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 255.35, ALogP 3.14, HBA 4, HBD 1, PSA 62.7, QED 0.85
Compound (SMILES): COc1ccc(CCNC(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: DKNOTUCSTWHNFB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.35, ALogP 2.77, HBA 4, HBD 1, PSA 68.54, QED 0.73
Compound (SMILES): Cc1c(C(=O)N(CCc2ccccc2)Cc2ccccc2)cccc1[N+](=O)[O-]
InChIKey: LAZASOWXFCNILK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 374.44, ALogP 4.79, HBA 3, HBD 0, PSA 63.45, QED 0.44
Compound (SMILES): CC(=O)c1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIKey: FENOFBGEJYICNA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 324.38, ALogP 2.98, HBA 4, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): Cc1cc2cc(C)c(NCCNC(=O)c3ccccc3Cl)nc2cc1C
InChIKey: UHDUKABOHGKULO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.88, ALogP 4.66, HBA 3, HBD 2, PSA 54.02, QED 0.64
Compound (SMILES): COc1ccccc1NC(=O)CNC(=O)c1ccc(F)cc1
InChIKey: IVPOSRHZRPKPTH-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 302.31, ALogP 2.2, HBA 3, HBD 2, PSA 67.43, QED 0.89
Compound (SMILES): CCn1c(C)c(CCC(=O)O)c(=O)n2nc(-c3ccccc3OC)cc12
InChIKey: DECKMPWAODWCFT-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 355.39, ALogP 2.52, HBA 6, HBD 1, PSA 85.83, QED 0.73
Compound (SMILES): CC(=O)NCCc1csc(-c2ccccc2)n1
InChIKey: BNHZMUIJAKRPJM-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.34, ALogP 2.49, HBA 3, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(SC)c2)cc1C(=O)N1CCOCC1
InChIKey: VNEGMBJMNOTFOT-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 422.53, ALogP 2.69, HBA 6, HBD 1, PSA 84.94, QED 0.72
Compound (SMILES): CSc1nccc(Oc2cncc(Cl)c2)n1
InChIKey: MIGLWBMXCOXEOS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 253.71, ALogP 3.04, HBA 5, HBD 0, PSA 47.9, QED 0.62
Compound (SMILES): CNC(=O)COC(=O)c1ccc(OCC(=O)Nc2ccccc2OC)c(OC)c1
InChIKey: BEESLILNUQSVEQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 402.4, ALogP 1.62, HBA 7, HBD 2, PSA 112.19, QED 0.61
Compound (SMILES): C=CCSC1=C(C#N)C(c2ccccc2Cl)C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1
InChIKey: NGWHSQAGOZMKNL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 484.95, ALogP 5.49, HBA 6, HBD 2, PSA 73.12, QED 0.42
Compound (SMILES): CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)C1N=Nc1cccc(O)c1
InChIKey: PNRJHXQNMQTJEC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 391.46, ALogP 4.7, HBA 7, HBD 1, PSA 90.51, QED 0.65
Compound (SMILES): COc1ccc(-c2cc(=O)oc(-c3cccc(C)c3)n2)cc1
InChIKey: CCNBWGCKWLVCEM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 293.32, ALogP 3.69, HBA 4, HBD 0, PSA 52.33, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1OC(F)F)c1cc2c(s1)CCC2
InChIKey: DKZWTKQMLMQNRR-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 309.34, ALogP 4.09, HBA 3, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): CC(C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(c1ccccc1)S(C)(=O)=O
InChIKey: DSUWHOWCJSAOTN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 467.57, ALogP 1.5, HBA 6, HBD 1, PSA 113.09, QED 0.66
Compound (SMILES): O=C(c1ccccc1)C1CCN(C(=O)c2cccs2)CC1
InChIKey: WRTGTGCLLZPFPF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.39, ALogP 3.48, HBA 3, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): C=CCN(c1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1)S(C)(=O)=O
InChIKey: ZMJCVJDNQJCQQG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 374.42, ALogP 2.62, HBA 5, HBD 1, PSA 84.94, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3ccccc3s2)cc1
InChIKey: WBIIPEDQLRNFKQ-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 299.36, ALogP 3.95, HBA 4, HBD 2, PSA 63.25, QED 0.77
Compound (SMILES): CC(OCC(O)CN(C)CCOc1ccccc1)c1ccc(Cl)cc1
InChIKey: OCSMUQVEZDDREZ-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 363.89, ALogP 3.79, HBA 4, HBD 1, PSA 41.93, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCc2ccccc2Cl)o1
InChIKey: WTLRYMVEKXDCER-AWEZNQCLSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.91, ALogP 5.09, HBA 6, HBD 0, PSA 68.46, QED 0.67
Compound (SMILES): CCOC(=O)CNc1nc(Oc2ccc(=O)n(C)n2)nc(N(CC)CC)n1
InChIKey: BPCGEMSIRGQDIM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 377.41, ALogP 0.58, HBA 11, HBD 1, PSA 124.36, QED 0.62
Compound (SMILES): N#Cc1c(NC(=O)Cn2cnc3ccccc3c2=O)oc(-c2ccccc2)c1-c1ccccc1
InChIKey: XWHYBRUATHBROV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 446.47, ALogP 4.83, HBA 6, HBD 1, PSA 100.92, QED 0.42
Compound (SMILES): Cc1ccc(N=C(S)NC(NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)c(C)c1
InChIKey: JHIPASCAAQGZNS-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 444.82, ALogP 5.25, HBA 2, HBD 3, PSA 53.49, QED 0.2
Compound (SMILES): O=[N+]([O-])C(=C1SCCS1)C(=C(Cl)Cl)N1CCCCC1
InChIKey: VQNWAVUXHMIYNU-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 341.29, ALogP 4.04, HBA 5, HBD 0, PSA 46.38, QED 0.57
Compound (SMILES): COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(CSC)o2)cc1
InChIKey: PVVBSCOCLDVQBS-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 444.54, ALogP 1.47, HBA 9, HBD 1, PSA 123.86, QED 0.52
Compound (SMILES): COc1ccc(OC)c(C(c2nnnn2C(C)(C)C)N2CCc3ccccc3C2)c1.Cl
InChIKey: HPZFKTMWYGILLO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.52, ALogP 3.59, HBA 7, HBD 0, PSA 65.3, QED 0.64
Compound (SMILES): O=C(Cc1ccccc1)NCC[S+]([O-])c1ccc(Cl)cc1
InChIKey: QHHSPKCKLQDIDS-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 321.83, ALogP 2.81, HBA 2, HBD 1, PSA 52.16, QED 0.83
Compound (SMILES): CSCC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCc2cccc(F)c2)o1
InChIKey: YLGJXMOBLCCNBQ-AWEZNQCLSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 413.54, ALogP 4.82, HBA 7, HBD 1, PSA 77.25, QED 0.62
Compound (SMILES): CC(C)c1ccc(C2N3CC4([N+](=O)[O-])CN2CC([N+](=O)[O-])(C3)C4(C)C)cc1
InChIKey: CEEOYVKWLOWJQL-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 374.44, ALogP 2.51, HBA 6, HBD 0, PSA 92.76, QED 0.59
Compound (SMILES): Cc1ccccc1OCC(=O)NCc1ccccc1
InChIKey: RRZSDKFSSNIRSV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 255.32, ALogP 2.69, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): Nc1nc2ccc(O)cc2s1
InChIKey: VLNVTNUTGNBNBY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 166.21, ALogP 1.58, HBA 4, HBD 2, PSA 59.14, QED 0.62
Compound (SMILES): COc1ccc(C(=O)NNC(=O)c2cc(C)[nH]n2)cc1
InChIKey: AMZMAEUTFNYBIR-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 274.28, ALogP 0.8, HBA 4, HBD 3, PSA 96.11, QED 0.72
Compound (SMILES): CS(=O)(=O)N1N=C(c2cccs2)CC1c1ccc(F)cc1
InChIKey: SIKDQMNOJPZVJV-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 = 354813.4 nM (pChEMBL 3.450000047683716)
Descriptors: MW 324.4, ALogP 3, HBA 4, HBD 0, PSA 49.74, QED 0.87
Compound (SMILES): COc1ccc(C)cc1NC(=O)NCc1ccc(F)cc1
InChIKey: MQLTVJBYFWVXRZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 288.32, ALogP 3.46, HBA 2, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1cccnc1Cl
InChIKey: KZADOFQZBILKRJ-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 333.82, ALogP 3.68, HBA 4, HBD 0, PSA 56.26, QED 0.62
Compound (SMILES): Cc1ccc(-n2nc(-c3ccco3)cc2C(=O)NCc2cccnc2)cc1
InChIKey: CCPMHMQIGLZQJR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.4, ALogP 3.77, HBA 5, HBD 1, PSA 72.95, QED 0.59
Compound (SMILES): O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCN(c2ccccn2)CC1
InChIKey: AMCTWTPMEZKMMF-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 463, ALogP 3.26, HBA 5, HBD 0, PSA 73.82, QED 0.7
Compound (SMILES): COCCNCC1C(Oc2ccc(Cl)cc2)C(=O)N1c1ccccc1C.Cl
InChIKey: VVVBEGCMXMZACT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.87, ALogP 3.05, HBA 4, HBD 1, PSA 50.8, QED 0.57
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc3[nH]c(COc4ccc5ccccc5c4)nc3c2)cc1
InChIKey: ZSFLWXBXMUCGLO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 459.53, ALogP 5.1, HBA 5, HBD 2, PSA 93.31, QED 0.35
Compound (SMILES): Cc1ccc(CCNC(=O)C2CCCN(C(=O)c3cc4sccc4n3C)C2)cc1
InChIKey: CSEUHNGUHPYJQA-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 409.56, ALogP 3.76, HBA 4, HBD 1, PSA 54.34, QED 0.7
Compound (SMILES): COc1cccc(-n2ccnc2SCC(=O)N2CCCc3ccccc32)c1
InChIKey: PKPXZQCXOLPDDF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.49, ALogP 3.95, HBA 5, HBD 0, PSA 47.36, QED 0.63
Compound (SMILES): CCCC(=O)C1=C(Nc2ccc(OC)cc2OC)CC(C)(C)CC1=O
InChIKey: FVUGNWXCLJWBFP-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 345.44, ALogP 4.13, HBA 5, HBD 1, PSA 64.63, QED 0.75
Compound (SMILES): COCC(=O)Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12
InChIKey: VWJSKICDWRRKPJ-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 368.35, ALogP 3, HBA 6, HBD 2, PSA 99.03, QED 0.72
Compound (SMILES): COc1ccc(Br)cc1CSC(=N)N.Cl
InChIKey: WXFSBDSJZXWQOX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 275.17, ALogP 2.58, HBA 3, HBD 2, PSA 59.1, QED 0.66
Compound (SMILES): O=C(NCc1ccco1)C(c1ccccc1)N(CC1CCCO1)C(=O)Cn1nnc2ccccc21
InChIKey: CSQWSUFDBYXQPI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 473.53, ALogP 3.09, HBA 7, HBD 1, PSA 102.49, QED 0.4
Compound (SMILES): O=C(COc1cccnc1[N+](=O)[O-])N1CCc2ccccc2C1
InChIKey: ARVBCCUZBCUACH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 313.31, ALogP 1.95, HBA 5, HBD 0, PSA 85.57, QED 0.64
Compound (SMILES): CCOC(=O)C1=C(CN2CCCCCC2)NC(=O)NC1c1ccc2c(c1)OCO2
InChIKey: DAEUMICVFIDSQQ-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 401.46, ALogP 2.46, HBA 6, HBD 2, PSA 89.13, QED 0.74
Compound (SMILES): O=C(NCCc1ccccn1)c1cccnc1Oc1ccc(Cl)cc1
InChIKey: WPZLKABJPHOMLU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 353.81, ALogP 3.89, HBA 4, HBD 1, PSA 64.11, QED 0.73
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(CO)o2)cc1
InChIKey: DMKQQSCPXCUMKK-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 246.26, ALogP 2.62, HBA 4, HBD 1, PSA 59.67, QED 0.84
Compound (SMILES): O=C(NNc1ncnc2c1cnn2-c1ccc(F)cc1)c1cccs1
InChIKey: PRHBZXKPTNQHLI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.37, ALogP 2.77, HBA 7, HBD 2, PSA 84.73, QED 0.55
Compound (SMILES): Cc1ccc(C2(C(F)(F)F)N=C3Sc4cc(C)cc(C)c4N3C(=O)N2)cc1
InChIKey: FWXVJRUSBCSPOO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 391.42, ALogP 5.02, HBA 3, HBD 1, PSA 44.7, QED 0.74
Compound (SMILES): COc1ccc(NC(S)=NNC(=O)Cn2nc([N+](=O)[O-])cc2C)cc1
InChIKey: IYGAFNCDLOTHIO-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 364.39, ALogP 1.54, HBA 7, HBD 3, PSA 123.68, QED 0.23
Compound (SMILES): COc1ccc2oc(=O)c(-c3nnc(NCc4ccco4)s3)cc2c1
InChIKey: FGEUBEAAGNLPJP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 355.38, ALogP 3.53, HBA 8, HBD 1, PSA 90.39, QED 0.55
Compound (SMILES): CCOc1ccc(C(=O)Nc2nc(C)c(C(=O)OC)s2)cc1
InChIKey: JEKMQQJXACTRKL-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 320.37, ALogP 2.89, HBA 6, HBD 1, PSA 77.52, QED 0.86
Compound (SMILES): CCCNc1oc(-c2cccc3ccccc23)nc1C#N
InChIKey: VDJBEDQSQAIJLA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 277.33, ALogP 4.19, HBA 4, HBD 1, PSA 61.85, QED 0.78
Compound (SMILES): CC(=C\C(=O)O)/C(=C/c1ccccc1)C(=O)O
InChIKey: MPVJIYIIVIHOMK-BGZVTZOUSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 232.24, ALogP 2.19, HBA 2, HBD 2, PSA 74.6, QED 0.62
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)c1cc(-c2ccccn2)c(N2CCOCC2)s1
InChIKey: UXPZZGHVSYVHDK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.33, ALogP 5.18, HBA 5, HBD 0, PSA 42.43, QED 0.55
Compound (SMILES): Cc1cccc(C(=O)NNC(=O)c2c(-c3ccccc3Cl)noc2C)c1O
InChIKey: ADAXUYSMOAZWKV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 385.81, ALogP 3.39, HBA 5, HBD 3, PSA 104.46, QED 0.6
Compound (SMILES): O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)N(Cc1ccccc1)c1ccc(F)cc1
InChIKey: NVKUTBBIRARUSM-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 458.52, ALogP 5.68, HBA 5, HBD 1, PSA 75.02, QED 0.32
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1OC
InChIKey: ZNAVFKTWAYLACV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.4, ALogP 3.48, HBA 5, HBD 2, PSA 89.8, QED 0.65
Compound (SMILES): Cc1ccc(Nc2nc(C(=O)N3CCC(C(=O)NCCN4CCOCC4)CC3)cs2)cc1
InChIKey: UDBAETZUBBTMEY-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 457.6, ALogP 2.5, HBA 7, HBD 2, PSA 86.8, QED 0.66
Compound (SMILES): CCOc1nc(S(=O)(=O)c2ccc(C)cc2)c(Cl)s1
InChIKey: JXWWYENWIHHCNH-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 317.82, ALogP 3.34, HBA 5, HBD 0, PSA 56.26, QED 0.87
Compound (SMILES): O=C(NCCc1ccccc1)c1cccs1
InChIKey: SVHHJXHDSWNWNG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 231.32, ALogP 2.72, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=C(Nc1cccnc1)c1c(O)c2cccc3c2n(c1=O)CC3
InChIKey: KJESCRMXEKTEKR-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 > 23100 nM (pChEMBL 4.636000156402588)
Descriptors: MW 307.31, ALogP 1.91, HBA 5, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZMVOSXWFIBSYRX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 481, ALogP 4.28, HBA 5, HBD 1, PSA 92.78, QED 0.54
Compound (SMILES): COc1cccc2cc(C(=O)CS(=O)(=O)c3ccc(Cl)cc3)c(=O)oc12
InChIKey: FFEYSTNGUPIRLX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.82, ALogP 3.11, HBA 6, HBD 0, PSA 90.65, QED 0.49
Compound (SMILES): COc1ccc(CCc2nc(-c3ccc(-n4cccc4)cc3)no2)cc1
InChIKey: NORFQZJFEUVXFP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.4, ALogP 4.32, HBA 5, HBD 0, PSA 53.08, QED 0.52
Compound (SMILES): CC(=O)Oc1ccc(CC(C(=O)O)N2C(=O)c3ccccc3C2=O)cc1
InChIKey: HUCSXSUSZNLBDK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.33, ALogP 1.9, HBA 5, HBD 1, PSA 100.98, QED 0.5
Compound (SMILES): Cc1ccc(OCCCC(=O)Nc2nccs2)cc1
InChIKey: DCRDHGMVXLIBOR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 276.36, ALogP 3.25, HBA 4, HBD 1, PSA 51.22, QED 0.82
Compound (SMILES): COc1ccc2cnnc(O)c2c1OC
InChIKey: RMKSXDYWMIAVBW-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 206.2, ALogP 1.35, HBA 5, HBD 1, PSA 64.47, QED 0.8
Compound (SMILES): CNc1ncc(C(=O)c2ccccc2)s1
InChIKey: ACIORWSBZIKYKH-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 218.28, ALogP 2.42, HBA 4, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): Cc1cc(C)nc(NC(=O)CSc2nc3ccccc3s2)n1
InChIKey: AOYHJTKPERTRGO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 330.44, ALogP 3.43, HBA 6, HBD 1, PSA 67.77, QED 0.74
Compound (SMILES): Cc1oc(-c2ccc(F)cc2)nc1CN(Cc1ccccn1)CC1CCCO1
InChIKey: QIGOWXGFIUHTLG-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 381.45, ALogP 4.37, HBA 5, HBD 0, PSA 51.39, QED 0.61
Compound (SMILES): CCCNC(=O)c1ccc(-c2nc3ccccc3s2)s1
InChIKey: NLBAIDWNPBICRH-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 302.42, ALogP 4.16, HBA 4, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): Cc1sc(NC(=O)c2cccs2)c(C(=O)OC(C)C)c1C
InChIKey: JSGVQDPOHUTVCT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.44, ALogP 4.24, HBA 5, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): O=C(CCc1ccccc1)NNC(=O)COc1ccc(Br)cc1
InChIKey: SHHHJMSBSKEXAR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 377.24, ALogP 2.61, HBA 3, HBD 2, PSA 67.43, QED 0.76
Compound (SMILES): CC(=O)c1ccc(Oc2cc(C)nc(N3CCOCC3)n2)cc1
InChIKey: OGLQRHNNTLAZKV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 313.36, ALogP 2.62, HBA 6, HBD 0, PSA 64.55, QED 0.81
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2n[nH]c(-c3ccccc3)n2)nc1
InChIKey: LKVAWRWPFQPZAP-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 299.31, ALogP 2.93, HBA 6, HBD 1, PSA 97.6, QED 0.59
Compound (SMILES): Brc1cc2c(cc1Cn1c(-c3cncs3)nc3ccccc31)OCO2
InChIKey: IKGCBPOXGKYDPP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 414.28, ALogP 4.7, HBA 6, HBD 0, PSA 49.17, QED 0.49
Compound (SMILES): CCn1nnc2cc(C(=O)NCC(c3ccccc3OC)N(C)C)ccc21
InChIKey: QCPUBLUBEZBVQE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 367.45, ALogP 2.49, HBA 6, HBD 1, PSA 72.28, QED 0.69
Compound (SMILES): COc1cccc(C(=O)NC(C)c2ccc(Br)cc2)c1
InChIKey: RDWPKVAFOKMJTK-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 334.21, ALogP 3.95, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): O=C(COC(=O)CNC(=O)c1ccccc1)Nc1cccc(Br)c1
InChIKey: JUNGXOITJWJIKQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 391.22, ALogP 2.36, HBA 4, HBD 2, PSA 84.5, QED 0.74
Compound (SMILES): CC(C)CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OC(=O)c4ccco4)cc3)C(=N)N21
InChIKey: JDTFMHKECIOAJK-QNPDVEALSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 486.53, ALogP 3.15, HBA 9, HBD 1, PSA 142.46, QED 0.29
Compound (SMILES): Cl.NS(=O)(=O)c1ccc(CCNCc2cc(Br)ccc2OCc2ccccc2F)cc1
InChIKey: CANUJHZTPLJNEI-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 493.4, ALogP 4.15, HBA 4, HBD 2, PSA 81.42, QED 0.44