lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSc1nnc(-c2cccs2)o1)NCC1CN(Cc2ccccc2)CCO1
InChIKey: AVMMEXNHMBAVLD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 430.56, ALogP 2.91, HBA 8, HBD 1, PSA 80.49, QED 0.55
Compound (SMILES): COc1ccc(CNc2nc(NC(C)=O)nn2-c2ccccc2)cc1
InChIKey: HZKAQQPQVNOLOP-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 337.38, ALogP 2.85, HBA 6, HBD 2, PSA 81.07, QED 0.72
Compound (SMILES): COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NC4CCN(Cc5ccccc5)CC4)cc3)c(=O)c2cc1OC
InChIKey: SEDGWXNYPWSNGT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 528.61, ALogP 3.15, HBA 7, HBD 2, PSA 105.66, QED 0.36
Compound (SMILES): COc1ccc(-n2c(SCC(=O)NCc3ccco3)nnc2-c2c[nH]c3ccccc23)cc1
InChIKey: QNADAPCJQQAVAI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 459.53, ALogP 4.43, HBA 7, HBD 2, PSA 97.97, QED 0.33
Compound (SMILES): CCOc1ccc(NC(=O)C(C)C(Cc2ccc(C)cc2)C(=O)O)cc1
InChIKey: DIKJOESZCPAOQZ-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 355.43, ALogP 3.91, HBA 3, HBD 2, PSA 75.63, QED 0.75
Compound (SMILES): CO/C(O)=C1\C(C)=Nc2nnnn2C1c1ccccc1Cl
InChIKey: PSVDPWPYDNRGQD-ZRDIBKRKSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 305.73, ALogP 2.44, HBA 7, HBD 1, PSA 85.42, QED 0.86
Compound (SMILES): CC1CCC(C(C)C)C(OCC[N+](C)(C)C)C1
InChIKey: XLHNIVJJGBTURC-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 242.43, ALogP 3.17, HBA 1, HBD 0, PSA 9.23, QED 0.67
Compound (SMILES): C[n+]1cc(-c2ccccc2)oc1-c1ccccc1
InChIKey: PYHSOYNJMMGIHW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 236.29, ALogP 3.44, HBA 1, HBD 0, PSA 17.02, QED 0.62
Compound (SMILES): CCOC(=O)c1c(N2CCN(c3ccccc3)CC2)cc(C)nc1C.O=C(O)C(=O)O
InChIKey: IHWQYEPZJNONSV-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 339.44, ALogP 3.2, HBA 5, HBD 0, PSA 45.67, QED 0.8
Compound (SMILES): O.O=C(O)c1ccn2c(C(=O)c3ccccc3)c(-c3ccccc3)cc2c1
InChIKey: KEQDACGKADRZRK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.37, ALogP 4.54, HBA 3, HBD 1, PSA 58.78, QED 0.55
Compound (SMILES): Br.COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: DFFLCVRJWUOGPN-RSAXXLAASA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 355.43, ALogP 3.47, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): CN(C)C(=O)c1coc2nc3ccccc3nc12
InChIKey: UGBAFGRQWAFJMM-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 241.25, ALogP 2.08, HBA 4, HBD 0, PSA 59.23, QED 0.65
Compound (SMILES): CC(Oc1ccc(F)cc1)C(=O)Nc1ccc2ccccc2c1
InChIKey: ULVOENHKZGQYBJ-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 309.34, ALogP 4.38, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): CN1C(=O)C(=CNC2C(=O)C3(C)CCC2C3(C)C)C(=O)N(C)C1=O
InChIKey: UULMCFPTNUQDHR-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 333.39, ALogP 0.9, HBA 5, HBD 1, PSA 86.79, QED 0.6
Compound (SMILES): CC(CC(=O)NC1CCCCC1)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: LAIJVNDXJTYGRF-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 380.47, ALogP 2.02, HBA 5, HBD 2, PSA 101.57, QED 0.81
Compound (SMILES): COc1ccc(CN(C(S)=Nc2ccccc2)C2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1
InChIKey: YPBXENGGNJZRIX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 479.99, ALogP 5.1, HBA 4, HBD 1, PSA 62.21, QED 0.23
Compound (SMILES): CN(CCc1ccccc1)C(=O)CCc1nnc(Cc2ccc3c(c2)OCO3)o1
InChIKey: INDDKOMUNSBEMB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 393.44, ALogP 3.02, HBA 6, HBD 0, PSA 77.69, QED 0.59
Compound (SMILES): NNC(=O)CSCc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: ZGTUSQDWNQACDF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 313.84, ALogP 2.69, HBA 5, HBD 2, PSA 68.01, QED 0.51
Compound (SMILES): O=C(CCl)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIKey: YWNGXOWLIBYOQM-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 330.84, ALogP 2.43, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): CN(C)CCCNCC(=O)Nc1ccccc1N1CCOCC1.O=C(O)C(=O)O
InChIKey: DHIPDNDOKVPQCX-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 320.44, ALogP 1, HBA 5, HBD 2, PSA 56.84, QED 0.7
Compound (SMILES): C(#Cc1ccccc1)C[N+]1(CC#Cc2cccc3ccccc23)CCCC1.[Br-]
InChIKey: DTRBKCYEEVFOSZ-UHFFFAOYSA-M
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 350.49, ALogP 4.85, HBA 0, HBD 0, PSA 0, QED 0.46
Compound (SMILES): CCOc1ccc(-n2cc(C(=O)Nc3cccc(OC)c3)c3cc(OC)c(OC)cc3c2=O)cc1
InChIKey: VBVCFTSZVXDGOF-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 474.51, ALogP 4.67, HBA 7, HBD 1, PSA 88.02, QED 0.4
Compound (SMILES): Cc1cc(C)nc(N2CCCC(C(=O)Nc3cc(F)ccc3C)C2)n1
InChIKey: IQSQRDAOUPQSCU-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 342.42, ALogP 3.4, HBA 4, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): CCN=C(S)NNC(=O)c1ccc(OC)cc1
InChIKey: JBARFDFYKOYIFJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 253.33, ALogP 1.24, HBA 3, HBD 3, PSA 62.72, QED 0.33
Compound (SMILES): Cc1nn(C)c(C(=O)ON=C(N)c2ccc(C(C)(C)C)cc2)c1[N+](=O)[O-]
InChIKey: RVHMCOFYKSIFJV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 359.39, ALogP 2.41, HBA 7, HBD 1, PSA 125.64, QED 0.29
Compound (SMILES): O=C(CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1ccccc1F
InChIKey: ZBIZCHSVQKULCF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.38, ALogP 3.53, HBA 5, HBD 1, PSA 109.62, QED 0.32
Compound (SMILES): Cc1ccc(C(c2nnnn2C2CCCC2)N2CCN3CCCC3C2)cc1
InChIKey: GJOAQQLYESHVNR-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 366.51, ALogP 2.97, HBA 6, HBD 0, PSA 50.08, QED 0.83
Compound (SMILES): COc1cc2nc(C3CCC3)n(NC(=O)c3ccco3)c(=O)c2cc1OC
InChIKey: JXFPEOWLSVESKJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.38, ALogP 2.66, HBA 7, HBD 1, PSA 95.59, QED 0.74
Compound (SMILES): Cc1nc(NC(=O)/C=C/c2ccccc2)sc1C(=O)Nc1ccc(Cl)cc1
InChIKey: IBSHTCOEQNPGPV-KPKJPENVSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.89, ALogP 5.01, HBA 4, HBD 2, PSA 71.09, QED 0.59
Compound (SMILES): Cc1ccc2oc(C(=O)N(C)Cc3ccon3)c(C)c2c1
InChIKey: WRBQJYVZZAZNRP-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 284.31, ALogP 3.31, HBA 4, HBD 0, PSA 59.48, QED 0.74
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccccc2CCc2ccccc2)CC1
InChIKey: DHYSUPDPNHFETI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.46, ALogP 3.39, HBA 3, HBD 0, PSA 49.85, QED 0.82
Compound (SMILES): Cc1[nH]c2ccccc2c1SCC(=O)N1CCCc2ccccc21
InChIKey: GERJLWAXQAEOJQ-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 336.46, ALogP 4.55, HBA 2, HBD 1, PSA 36.1, QED 0.71
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3cc(C)ccc3[nH]2)c1C
InChIKey: NMJVAIFSMMLHFD-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 341.44, ALogP 3.99, HBA 4, HBD 2, PSA 78.61, QED 0.54
Compound (SMILES): CCCCn1c2c(c(=N)c3ccccc31)CCC2.I
InChIKey: XGQSLIMKQSADBL-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 240.35, ALogP 3.41, HBA 2, HBD 1, PSA 28.78, QED 0.85
Compound (SMILES): O=C(NCC1CCCO1)C1c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2
InChIKey: AEBZWSYXKVQGPW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.43, ALogP 2.41, HBA 5, HBD 1, PSA 77.1, QED 0.84
Compound (SMILES): COc1cc(/C=C2/C(=N)N3C=CSC3=NC2=O)ccc1OCCCOc1cc(C)ccc1C
InChIKey: LKYBOTWSOCNPPH-RSPUHVBCSA-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 463.56, ALogP 4.94, HBA 6, HBD 1, PSA 84.21, QED 0.44
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)/C=C/c2ccc(Cl)cc2)n1
InChIKey: UHRMQURUMJSXKJ-VMPITWQZSA-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 350.83, ALogP 3.55, HBA 5, HBD 1, PSA 68.29, QED 0.64
Compound (SMILES): Br.Cc1ccc2nc(-c3ccc(N4C(=N)SC5CS(=O)(=O)CC54)cc3)sc2c1
InChIKey: SZPVLPIDXRFYRD-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 415.57, ALogP 3.93, HBA 6, HBD 1, PSA 74.12, QED 0.69
Compound (SMILES): Cc1cccc(NC(=O)CC(C)(C)C)c1
InChIKey: YBVVQBIKBNJSIY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 205.3, ALogP 3.37, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): O=C(c1ccc(-c2ccccc2)c(F)c1)C1CCCN(CCO)C1
InChIKey: BWRNFHHKDWTLQV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.4, ALogP 3.38, HBA 3, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): COc1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(-n3cnnn3)cc2)cc1
InChIKey: SJFCCVGPOXJLAZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 436.5, ALogP 2.46, HBA 8, HBD 0, PSA 103.1, QED 0.42
Compound (SMILES): CSc1ncccc1C(=O)Nc1nc(C(C)(C)C)cs1
InChIKey: UKBMLEVYQQWZNT-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 307.44, ALogP 3.81, HBA 5, HBD 1, PSA 54.88, QED 0.88
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1ccccc1F
InChIKey: QVIBJVOVYSNFOT-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 298.34, ALogP 4.2, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cc3cc(OC)c(OC)cc3[nH]2)C1
InChIKey: UONDEABHLDTSGG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 360.41, ALogP 2.6, HBA 5, HBD 1, PSA 80.86, QED 0.83
Compound (SMILES): COc1ccc(NC(=S)N(Cc2ccc(Cl)cc2)Cc2ccc(C(=O)O)cc2)cc1Cl
InChIKey: XNADYNRIGIOCJT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 475.4, ALogP 6.1, HBA 3, HBD 2, PSA 61.8, QED 0.4
Compound (SMILES): O=C(COC(=O)c1cccnc1O)NCC1CCCO1
InChIKey: GTJXSGVJWOCVBK-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 280.28, ALogP 0.24, HBA 6, HBD 2, PSA 97.75, QED 0.75
Compound (SMILES): COC(=O)c1ccccc1-n1c(C)nc(=O)c(-c2ccccc2)c1C
InChIKey: AKUPYOLERXJZTK-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 334.38, ALogP 3.3, HBA 5, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): Cn1c(=O)c2c(O)cc(=O)n(-c3ccccc3)c2n(C)c1=O
InChIKey: WUYOIBOBJDOTID-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 299.29, ALogP 0.09, HBA 7, HBD 1, PSA 86.23, QED 0.69
Compound (SMILES): CCCn1c(N)c(N(CCOC)C(=O)c2cccc(Cl)c2)c(=O)[nH]c1=O
InChIKey: AQNMVWOYGOZPSQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.83, ALogP 1.48, HBA 6, HBD 2, PSA 110.42, QED 0.76
Compound (SMILES): CC(OC(=O)c1ccc([N+](=O)[O-])s1)C(=O)Nc1ncc(Cl)cc1Cl
InChIKey: DIBFLKMIZGLNLP-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 390.2, ALogP 3.54, HBA 7, HBD 1, PSA 111.43, QED 0.47
Compound (SMILES): CCCCCCCCCCCNC(=O)c1ccoc1C
InChIKey: HYIIOWZELBDILQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 279.42, ALogP 4.85, HBA 2, HBD 1, PSA 42.24, QED 0.59
Compound (SMILES): CCCCOc1ccccc1C1NC(=O)NC(C)=C1C(=O)OCCOC
InChIKey: AZLPTJSCGFKASU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 362.43, ALogP 2.68, HBA 5, HBD 2, PSA 85.89, QED 0.52
Compound (SMILES): CC(=O)n1c2c(c3ccccc31)OC(N)=C(C#N)C2c1cccc(Cl)c1Cl.CCO
InChIKey: ZVDYZQXCLGYQKW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 398.25, ALogP 4.83, HBA 5, HBD 1, PSA 81.04, QED 0.64
Compound (SMILES): O=C(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: SBRXPLBCEZMBKQ-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 417.4, ALogP 2.73, HBA 8, HBD 0, PSA 125.05, QED 0.24
Compound (SMILES): CC1CCCC(NC(=O)COC(=O)COc2ccc(Cl)cc2)C1C
InChIKey: OKCMHICLASMMRR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 353.85, ALogP 3.2, HBA 4, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): CCOc1cc2[nH]c(=S)n(CCC(=O)NCc3ccco3)c(=O)c2cc1OCC
InChIKey: GDLLQXCASMAJKB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 417.49, ALogP 3.16, HBA 7, HBD 2, PSA 98.49, QED 0.52
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccco2)sc(C)c1C
InChIKey: QCYOVBFDTZOTSB-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 497.6, ALogP 4.57, HBA 10, HBD 1, PSA 112.14, QED 0.26
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccco2)c2c1cc(O)c1ccccc12
InChIKey: YNVPNAKUHCVQSM-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 349.39, ALogP 4.63, HBA 5, HBD 1, PSA 64.6, QED 0.55
Compound (SMILES): Cc1cccc(-n2ncc3c2CCCC3NC(=O)CCCN2CCCCC2=O)c1C
InChIKey: ZJWDBNATFIWISH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 408.55, ALogP 3.78, HBA 4, HBD 1, PSA 67.23, QED 0.79
Compound (SMILES): COC(=O)c1sc(-c2ccc(C(C)(C)C)cc2)cc1NC(=O)CCC(=O)O
InChIKey: NCOTYTQEFDETTH-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 389.47, ALogP 4.3, HBA 5, HBD 2, PSA 92.7, QED 0.72
Compound (SMILES): CCOc1ccc(C2=NN=C(c3cccs3)Nc3ccc(OC)cc32)cc1OCC
InChIKey: UZLVZJKIIGTUBX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 421.52, ALogP 5.18, HBA 7, HBD 1, PSA 64.44, QED 0.57
Compound (SMILES): N#C/C(C(=O)N1CCOCC1)=C1/SC(Cc2ccc(F)cc2)C(=O)N1c1ccccc1
InChIKey: MFMIZLNNCNMVPN-NMWGTECJSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 437.5, ALogP 3.11, HBA 5, HBD 0, PSA 73.64, QED 0.54
Compound (SMILES): COc1cc(CNc2[nH]cnc3c4cc(C)ccc4nc2-3)cc(OC)c1
InChIKey: FWZLYSSBSAFPMD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.41, ALogP 4, HBA 5, HBD 2, PSA 72.06, QED 0.57
Compound (SMILES): CC/C(Nc1ccc2c(c1)CCC2)=C1/C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O
InChIKey: XPFIVBJYHFICDL-FMQUCBEESA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 405.45, ALogP 3.54, HBA 5, HBD 2, PSA 87.74, QED 0.59
Compound (SMILES): COc1cccc(NC(=O)CSc2nc3c4ccccc4nc-3c(O)n2C)c1
InChIKey: YIOPTZBNHNXBBT-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 394.46, ALogP 3.52, HBA 7, HBD 2, PSA 89.27, QED 0.4
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(-c3ccc4nnc(C)n4n3)c2)cc1OC
InChIKey: CLTSQCRWIYLINC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 403.44, ALogP 3.3, HBA 7, HBD 1, PSA 90.64, QED 0.53
Compound (SMILES): Cc1ccc(-c2nc(CSCC(=O)NCc3cccnc3)c(C)o2)cc1
InChIKey: SBTNHMJDUXPJLD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 367.47, ALogP 3.9, HBA 5, HBD 1, PSA 68.02, QED 0.69
Compound (SMILES): CC(C(=O)N1CCc2ccccc21)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: HOCLLEVHSTVUCG-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 403.45, ALogP 3.81, HBA 3, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): Cc1ccc(N2C(=O)CC(c3ccsc3)C3=C2CC(C)(C)CC3=O)cc1
InChIKey: MERYMFYEUXWOLK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.5, ALogP 5.22, HBA 3, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): N#CC(C#N)=C1C=CC=CN1/C(=C\c1ccco1)C(=O)c1ccc(Br)cc1
InChIKey: MTILOECLHXZTCA-NDENLUEZSA-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 418.25, ALogP 4.95, HBA 5, HBD 0, PSA 81.03, QED 0.4
Compound (SMILES): COc1cc(Br)c(/C=C/c2ccc3cccc(O)c3n2)cc1OC
InChIKey: SUSANMYHNRVLDN-VQHVLOKHSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 386.25, ALogP 4.89, HBA 4, HBD 1, PSA 51.58, QED 0.69
Compound (SMILES): CCS(=O)(=O)n1nc(NCc2cccc(OC)c2)nc1NCc1cccc(OC)c1
InChIKey: VNHNLDOLDGQVNS-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 431.52, ALogP 2.72, HBA 9, HBD 2, PSA 107.37, QED 0.5
Compound (SMILES): CCOc1ccccc1NC(=O)CN(C)S(=O)(=O)c1c[nH]cn1
InChIKey: WSLPRJFGPPXVIS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.39, ALogP 1.07, HBA 5, HBD 2, PSA 104.39, QED 0.79
Compound (SMILES): CC1(C)CN(c2ccccc2)N(C(=O)c2ccc(C#N)cc2)C1=O
InChIKey: NETRYQGGLSJJOC-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 319.36, ALogP 2.99, HBA 4, HBD 0, PSA 64.41, QED 0.8
Compound (SMILES): CC1=CN2C(=NC(=O)CC2(C)C(=O)N(CC(=O)NC2CCCC2)c2cc(C)cc(C)c2)C=C1
InChIKey: MPUKSSRUGATSAU-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 448.57, ALogP 3.56, HBA 4, HBD 1, PSA 82.08, QED 0.75
Compound (SMILES): CCCS(=O)(=O)Nc1c(C(=O)O)[nH]c2ccc(OC)cc12
InChIKey: JKVLWOCBSHQBGO-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 312.35, ALogP 2.03, HBA 4, HBD 3, PSA 108.49, QED 0.76
Compound (SMILES): O=C(CNCc1ccco1)Nc1ccc(N2CCCCCC2)cc1.O=C(O)C(=O)O
InChIKey: NRNQBQFKCLNMQH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 327.43, ALogP 3.39, HBA 4, HBD 2, PSA 57.51, QED 0.85
Compound (SMILES): CCc1ccccc1NC(=O)CN(C)C(=O)CSc1nc2ccccc2s1
InChIKey: QMDKWUWJPNDHQC-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 399.54, ALogP 4.05, HBA 5, HBD 1, PSA 62.3, QED 0.61
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1)c1cccnc1
InChIKey: YTUMXSPPXWLPLC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 507.4, ALogP 4.28, HBA 6, HBD 2, PSA 100.63, QED 0.52
Compound (SMILES): O=C(O)c1[nH]c2ccccc2c1C(c1cc(Cl)cc([N+](=O)[O-])c1O)c1c(C(=O)O)[nH]c2ccccc12
InChIKey: SHGNRLBRVBRCMJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 505.87, ALogP 5.49, HBA 5, HBD 5, PSA 169.55, QED 0.15
Compound (SMILES): CCOc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1
InChIKey: RZQYEDXCRJEOCT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 505.57, ALogP 3.48, HBA 6, HBD 2, PSA 110.11, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1C
InChIKey: UNUVJFMMLVCOQB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 401.55, ALogP 1.34, HBA 4, HBD 0, PSA 78, QED 0.76
Compound (SMILES): COC(=O)c1ccccc1N=Nc1c(C)n[nH]c1C
InChIKey: NHZQLANCKJVMBX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 258.28, ALogP 3.23, HBA 5, HBD 1, PSA 79.7, QED 0.68
Compound (SMILES): Nc1c(C(=O)N2CCOCC2)sc2nc3c(cc12)CCC3
InChIKey: HEQQCBFMDVAFQV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 303.39, ALogP 1.84, HBA 5, HBD 1, PSA 68.45, QED 0.87
Compound (SMILES): Cc1c(NC(=O)COC(=O)c2cc(-c3cccc4ccccc34)nc3ccccc23)c(=O)n(-c2ccccc2)n1C
InChIKey: IXXOQDVJHVALDF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 542.6, ALogP 5.65, HBA 7, HBD 1, PSA 95.22, QED 0.27
Compound (SMILES): COc1ccc(N2CCN(C(=O)CN(c3cccc(OC)c3)S(=O)(=O)c3ccccc3)CC2)cc1
InChIKey: KBCGATBLWXAOSP-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 495.6, ALogP 3.25, HBA 6, HBD 0, PSA 79.39, QED 0.48
Compound (SMILES): CCOC(=O)/C(C#N)=C\c1cc(C)n(-c2ccccc2)c1C
InChIKey: IKQDYQGUNZNQGO-WJDWOHSUSA-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 294.35, ALogP 3.56, HBA 4, HBD 0, PSA 55.02, QED 0.49
Compound (SMILES): COc1ccc2nc(O)c(CN(Cc3cccs3)S(=O)(=O)c3c(C)ccc4nsnc34)cc2c1
InChIKey: QJSLRPRLHYKHKP-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 512.64, ALogP 4.71, HBA 9, HBD 1, PSA 105.51, QED 0.34
Compound (SMILES): O=C(COc1cccc2cccnc12)N1CCc2ccccc21
InChIKey: BZYGBRRUVLWNOE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.35, ALogP 3.2, HBA 3, HBD 0, PSA 42.43, QED 0.75
Compound (SMILES): OC1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
InChIKey: KFAXTFDCCLNUNM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 283.37, ALogP 3.44, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc2c(cc1Br)OCO2
InChIKey: PUPUGFQHKXCTGO-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 397.23, ALogP 2.71, HBA 5, HBD 1, PSA 77.1, QED 0.79