lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1cc(C(=O)NCCCN2CCCC2)c(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21
InChIKey: WCHXLTHUCTUJJR-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 522.67, ALogP 2.98, HBA 6, HBD 1, PSA 91.72, QED 0.46
Compound (SMILES): COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)C1c1cccnc1
InChIKey: VVSJGWKRJNXKKF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 424.5, ALogP 3.73, HBA 6, HBD 1, PSA 88.96, QED 0.46
Compound (SMILES): CCc1cc2c(CN3CCN(CC)CC3)cc(=O)oc2cc1O
InChIKey: PKIGYMMVHJFWHY-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 316.4, ALogP 2.2, HBA 5, HBD 1, PSA 56.92, QED 0.88
Compound (SMILES): COc1ccccc1CCNC(=O)c1c(C)nn(CC(C)C)c1Cl
InChIKey: NAQFZDZWXACFNV-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 349.86, ALogP 3.48, HBA 4, HBD 1, PSA 56.15, QED 0.83
Compound (SMILES): c1ccn2c(CNc3ncnc4sccc34)nnc2c1
InChIKey: IUDBCJKXQPNARQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 282.33, ALogP 2.35, HBA 7, HBD 1, PSA 68, QED 0.62
Compound (SMILES): CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OC(=O)c4ccco4)cc3)C(=N)N21
InChIKey: ZINXXQDHBXQAQK-UBQQHRPYSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 458.48, ALogP 2.51, HBA 9, HBD 1, PSA 142.46, QED 0.32
Compound (SMILES): N=c1occ(C(=O)c2cc(F)ccc2O)cc1C(=O)NC1CCCCC1
InChIKey: WBJNYAWMVKFICP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 358.37, ALogP 2.9, HBA 5, HBD 3, PSA 103.39, QED 0.73
Compound (SMILES): O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: MYNSQDLETAOVJE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 478.64, ALogP 5.28, HBA 3, HBD 1, PSA 43.78, QED 0.52
Compound (SMILES): CCN(CC)Cc1cc(NC2=NS(=O)(=O)c3ccccc32)ccc1OC(=O)c1ccccc1.Cl
InChIKey: ULVZYTVDOSIEEZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 463.56, ALogP 4.31, HBA 6, HBD 1, PSA 88.07, QED 0.42
Compound (SMILES): Cc1cccc2[nH]c3c(N4CC=C(c5ccc(F)cc5)CC4)ncnc3c12
InChIKey: IRCFFIDIJYAKGX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 358.42, ALogP 4.85, HBA 3, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2cncc(Br)c2)c1
InChIKey: UGHPSGHYSHXLSK-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 446.33, ALogP 3.92, HBA 4, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)cc1
InChIKey: VFQDDYXCRYCRRK-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 383.41, ALogP 4.34, HBA 5, HBD 1, PSA 81.18, QED 0.53
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(N)n2)o1
InChIKey: VODMZOFVPVXYQT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 309.76, ALogP 4.42, HBA 4, HBD 1, PSA 75.84, QED 0.76
Compound (SMILES): CC(C)C(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccccc1
InChIKey: LPXZGDXPFOYJSG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.44, ALogP 3.23, HBA 6, HBD 0, PSA 84.66, QED 0.7
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(-c3cc4ccccc4cc3O)n2Cc2ccco2)cc1
InChIKey: CUTFPBUFSPOAJZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 471.54, ALogP 5.43, HBA 8, HBD 1, PSA 90.38, QED 0.24
Compound (SMILES): Cc1cccc(C(=O)Nc2oc(-c3ccccc3)cc2C#N)c1
InChIKey: HWQAEYAMQKAULZ-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 302.33, ALogP 4.38, HBA 3, HBD 1, PSA 66.03, QED 0.78
Compound (SMILES): CCOc1ccc(N2C(=O)CC(NCCc3ccncc3)C2=O)cc1
InChIKey: SETCZEZFZNXBMN-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 339.4, ALogP 1.94, HBA 5, HBD 1, PSA 71.53, QED 0.78
Compound (SMILES): CC(C)CCNC(=O)NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1
InChIKey: XJJZJGLIVVMNRP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 524.64, ALogP 1.73, HBA 8, HBD 2, PSA 134.35, QED 0.47
Compound (SMILES): CC(C)Oc1ccc(CCc2nnc(S)n2Cc2ccccc2)cc1
InChIKey: YLAQBSIIONCHJC-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.49, ALogP 4.19, HBA 5, HBD 1, PSA 39.94, QED 0.65
Compound (SMILES): CCOc1ccc(N(CC(=O)NCC2CCCO2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIKey: NWXORBXLWRXZCO-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 = 10 nM (pChEMBL 8)
Descriptors: MW 478.57, ALogP 2.59, HBA 7, HBD 1, PSA 103.4, QED 0.53
Compound (SMILES): C=CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: GHYKGSRSTVMMLM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 457.54, ALogP 3.38, HBA 9, HBD 1, PSA 120.02, QED 0.15
Compound (SMILES): CC(=O)c1ccc(-n2c(SCC(=O)c3c[nH]c4ccccc34)nc3ccccc3c2=O)cc1
InChIKey: JXPZAZXMHFXFIL-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 453.52, ALogP 5.04, HBA 6, HBD 1, PSA 84.82, QED 0.22
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1nc2nc(C)cc(C)n2n1
InChIKey: YDCSMBLJSFTNKC-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 440.5, ALogP 2.63, HBA 9, HBD 1, PSA 103.11, QED 0.6
Compound (SMILES): CN(C)S(=O)(=O)N1CCC(Oc2cccc(C(=O)NC3CCCCC3)c2)CC1
InChIKey: ZPJVMDJEVCLQGV-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 409.55, ALogP 2.4, HBA 4, HBD 1, PSA 78.95, QED 0.78
Compound (SMILES): Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)NCc2ccccc2Cl)C1
InChIKey: ACYQRIXNMZKIMW-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 410.93, ALogP 2.4, HBA 4, HBD 2, PSA 95.16, QED 0.79
Compound (SMILES): N#C/C(=C\c1c(N2CCCCCC2)nc2ccccn2c1=O)C(=O)NCc1ccco1
InChIKey: FHQPGCXCGOPMNI-SAPNQHFASA-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 417.47, ALogP 2.89, HBA 7, HBD 1, PSA 103.64, QED 0.51
Compound (SMILES): O=C(Nc1ccc(F)cc1F)N1CCCN(c2ccc([N+](=O)[O-])cn2)CC1
InChIKey: DOMPCLBHCVUSMH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 377.35, ALogP 3.01, HBA 5, HBD 1, PSA 91.61, QED 0.66
Compound (SMILES): CN(C)c1ccc(C=C2C(=O)OC(C)(C(C)(C)C)OC2=O)cc1
InChIKey: VWECTSAKONBFJW-KAMYIIQDSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 317.39, ALogP 3, HBA 5, HBD 0, PSA 55.84, QED 0.48
Compound (SMILES): CCc1nc(Nc2ccc(F)cc2)c2oc3ccccc3c2n1.Cl
InChIKey: OYGOSMITXOBORG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 307.33, ALogP 4.82, HBA 4, HBD 1, PSA 50.95, QED 0.59
Compound (SMILES): Cc1nn(-c2ccc(N3CCCCC3)nn2)c(C)c1CCC(=O)Nc1cc(F)ccc1F
InChIKey: HDBKDFDDOGBMHH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 440.5, ALogP 4.12, HBA 6, HBD 1, PSA 75.94, QED 0.62
Compound (SMILES): CC(C)CC(COCc1cccc(Cl)c1)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CCC1=O
InChIKey: WBYGYBCBKFJNGN-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 510.98, ALogP 5.66, HBA 3, HBD 0, PSA 49.85, QED 0.46
Compound (SMILES): CCOc1ccccc1C1C(C#N)=C(N)Nc2onc(-c3ccccc3)c21
InChIKey: XYTDLUGDHRJOKJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.4, ALogP 3.99, HBA 6, HBD 2, PSA 97.1, QED 0.73
Compound (SMILES): COc1ccnc2c1c(=O)n(Cc1cccc(Cl)c1)c(=O)n2C
InChIKey: ZQKHHKUBJIHHDX-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 331.76, ALogP 1.81, HBA 6, HBD 0, PSA 66.12, QED 0.73
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCOCC2)c1)c1cccnc1
InChIKey: HUWLCLNSSPHGMR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 311.34, ALogP 1.81, HBA 4, HBD 1, PSA 71.53, QED 0.94
Compound (SMILES): CC1(C)Cc2c(C#N)c(N3CCOCC3)nc(Cc3ccccc3)c2CO1
InChIKey: SLYSTUIBVVGQRW-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 363.46, ALogP 3.23, HBA 5, HBD 0, PSA 58.38, QED 0.84
Compound (SMILES): Nc1nc(Nc2ccccc2F)nc(NCc2ccco2)c1[N+](=O)[O-]
InChIKey: AKRQVKLRGXQTBE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.31, ALogP 3.05, HBA 8, HBD 3, PSA 132.14, QED 0.46
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CN(C)Cc1cccs1
InChIKey: XSUNMBFMBQBKBJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.83, ALogP 3.48, HBA 4, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCN(c3cccc(Cl)c3)CC2)c1
InChIKey: AYEIJIOEFAOTHA-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 447.94, ALogP 3.43, HBA 6, HBD 1, PSA 71.11, QED 0.56
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1cc(OC)c(O)c([N+](=O)[O-])c1
InChIKey: WVHUNAFKZPSXQU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 413.39, ALogP 2.64, HBA 7, HBD 3, PSA 140.03, QED 0.38
Compound (SMILES): [Br-].c1sc2[n+](c1C13CC4CC(CC(C4)C1)C3)CCS2
InChIKey: UIRFWLFYUVPSHM-UHFFFAOYSA-M
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 278.47, ALogP 3.61, HBA 2, HBD 0, PSA 3.88, QED 0.71
Compound (SMILES): CCCc1cc(O)n2nc(C)cc2n1
InChIKey: NVFIPUMGWUAIPS-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 191.23, ALogP 1.7, HBA 4, HBD 1, PSA 50.42, QED 0.79
Compound (SMILES): CCOc1ccc(C(=O)Nc2cccc(C(C)=O)c2)cc1[N+](=O)[O-]
InChIKey: AYZDPOUDBQTXLU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.32, ALogP 3.45, HBA 5, HBD 1, PSA 98.54, QED 0.5
Compound (SMILES): COCCCNC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)c2ccccc21
InChIKey: VSDVYDUKJVIAAR-QGOAFFKASA-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 478.48, ALogP 2.6, HBA 6, HBD 2, PSA 109.74, QED 0.29
Compound (SMILES): COc1ccccc1OCC(=O)NNC(=O)C(=O)N1CCCC1
InChIKey: YCKOSJVEBVGCRO-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 321.33, ALogP -0.16, HBA 5, HBD 2, PSA 96.97, QED 0.59
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1nnc(C2=COCCO2)o1
InChIKey: ZFGAHJBFQSUVMQ-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 = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 337.72, ALogP 2.09, HBA 7, HBD 1, PSA 95.71, QED 0.89
Compound (SMILES): CSc1ccc(CCNC(=O)c2ccc(C[S+]([O-])Cc3ccc(Cl)cc3)o2)cc1
InChIKey: YFOFIEJXZFILTC-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 448.01, ALogP 5.08, HBA 4, HBD 1, PSA 65.3, QED 0.37
Compound (SMILES): CCNc1nc(Cl)nc(Sc2nc(C)cc(C)n2)n1
InChIKey: OBMHBKARSUYTAO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 296.79, ALogP 2.51, HBA 7, HBD 1, PSA 76.48, QED 0.87
Compound (SMILES): Cc1nc(NC(=O)CC(C)C)sc1-c1csc(Nc2ccc(Cl)cc2Cl)n1
InChIKey: UEPAFTSBLNBLOK-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 441.41, ALogP 6.61, HBA 6, HBD 2, PSA 66.91, QED 0.45
Compound (SMILES): CN1CCN(C(=O)/C(=C\c2ccccc2)c2ccccc2)CC1
InChIKey: XFBYOLHFKOMHBG-MNDPQUGUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.41, ALogP 3, HBA 2, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): CCOc1ccc(CCNC(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)cc1OCC
InChIKey: LAYCFTPJHQWFTE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 485.61, ALogP 2.83, HBA 9, HBD 1, PSA 98.06, QED 0.5
Compound (SMILES): COc1ccccc1N(C(=O)Cn1nnc2ccccc21)C(C(=O)NCc1ccco1)c1ccc(C)o1
InChIKey: MSRRYNUKYVZIBK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 499.53, ALogP 4.03, HBA 8, HBD 1, PSA 115.63, QED 0.33
Compound (SMILES): Cc1cc(C2C(=O)c3ccccc3C2=O)c(C)c(C)c1C
InChIKey: DODGDMYLLXYUBT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 278.35, ALogP 4.08, HBA 2, HBD 0, PSA 34.14, QED 0.74
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCN(c3ccccc3F)CC2)c1
InChIKey: ZFXPEMKWJXGIRD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 431.49, ALogP 2.92, HBA 6, HBD 1, PSA 71.11, QED 0.59
Compound (SMILES): Sc1nnc(Cc2ccccc2)n1Cc1ccco1
InChIKey: KXLVXORPOHNALY-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 271.35, ALogP 2.8, HBA 5, HBD 1, PSA 43.85, QED 0.74
Compound (SMILES): Cc1cc(C)c(C#N)c(OCC(=O)c2ccc(Br)cc2)n1
InChIKey: KYSGIYCYZXKHIP-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 345.2, ALogP 3.59, HBA 4, HBD 0, PSA 62.98, QED 0.79
Compound (SMILES): CCCCc1cc(=O)oc2c(CN(C)C)c(O)ccc12
InChIKey: MUSUVMDVWQVBIN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 275.35, ALogP 2.9, HBA 4, HBD 1, PSA 53.68, QED 0.85
Compound (SMILES): CC(C)(C)C1CCc2onc(C(=O)NC3CCCC3)c2C1
InChIKey: OQZNORUVPPWKJU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.41, ALogP 3.5, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): CC(C)CC(=O)NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1
InChIKey: DSMQBLKTRDEDRG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.49, ALogP 3.86, HBA 4, HBD 3, PSA 70.23, QED 0.71
Compound (SMILES): CC(C)[C@@H](CO)NC(=O)c1ccc2c3n(nc2c1)-c1ccc(Cl)cc1CO3
InChIKey: PTNKBYKNLUSAGD-QGZVFWFLSA-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 385.85, ALogP 3.32, HBA 5, HBD 2, PSA 76.38, QED 0.72
Compound (SMILES): O=C(CSc1nnc(COc2ccccc2F)n1-c1ccccc1)NCc1ccco1
InChIKey: JARWQZQUDJQSIP-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 438.48, ALogP 3.99, HBA 7, HBD 1, PSA 82.18, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)N[C@H](C(=O)OCc2cc(=O)oc3cc(C)ccc23)C(C)C)cc1
InChIKey: NELWUDQBQHFYHU-QFIPXVFZSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 407.47, ALogP 3.91, HBA 5, HBD 1, PSA 85.61, QED 0.49
Compound (SMILES): CC1CN(C(=O)CSc2ncnc3sccc23)CC(C)O1
InChIKey: OCQCMNWIQRZMKJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 323.44, ALogP 2.42, HBA 6, HBD 0, PSA 55.32, QED 0.64
Compound (SMILES): O=C(O)C1OC2OC3(CCCCC3)OC2C2OC3(CCCCC3)OC12
InChIKey: DKIDUEFGXKKXNI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.4, ALogP 2.32, HBA 6, HBD 1, PSA 83.45, QED 0.77
Compound (SMILES): O=C(NC(=S)NC1CCCCCC1)c1cncc(Br)c1
InChIKey: OYAAPTSTSSOGLX-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 356.29, ALogP 3.17, HBA 3, HBD 2, PSA 54.02, QED 0.63
Compound (SMILES): Cc1ccc(C2(c3noc(CN(C)CC4CCCCO4)n3)CCCC2)cc1
InChIKey: MFFCIWMTGJFLPR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 369.51, ALogP 4.24, HBA 5, HBD 0, PSA 51.39, QED 0.76
Compound (SMILES): COc1ccccc1N(CC(=O)Nc1c(C)cccc1C)S(C)(=O)=O
InChIKey: FKVTZMQDWWBUSP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.45, ALogP 2.72, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): O=C(NCc1ccccc1F)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RUYBSNAHDWTZNR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 396.87, ALogP 2.95, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): CC(=O)c1cc(C#N)c(N(C)Cc2ccccc2)nc1C
InChIKey: JBTWKOOVWKWJTB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 279.34, ALogP 3.1, HBA 4, HBD 0, PSA 56.99, QED 0.81
Compound (SMILES): O=C1C=C(O)CC(c2ccc(Cl)cc2)C1
InChIKey: DLZDPGBOQGNSNO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 222.67, ALogP 3.23, HBA 2, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: BZKUGAANGKAGNW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 494, ALogP 3.07, HBA 8, HBD 2, PSA 129.2, QED 0.33
Compound (SMILES): OCCN1CCN(C(=S)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: LBOZHQUNGDNWNA-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 319.26, ALogP 2.28, HBA 3, HBD 1, PSA 26.71, QED 0.86
Compound (SMILES): C/C(=C\c1ccccc1)C(=O)Nc1nccs1
InChIKey: NMSJVSMDGGLYBX-MDZDMXLPSA-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 244.32, ALogP 3.19, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): O=C(O)CNc1nc(-c2ccccc2)nc2c1oc1ccccc12
InChIKey: XXIMMYBCFAYQEV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.32, ALogP 3.54, HBA 5, HBD 2, PSA 88.25, QED 0.6
Compound (SMILES): O=S(=O)(NCCNc1nccc(C(F)(F)F)n1)c1ccccc1
InChIKey: PCJQEMPEWPDVAB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 346.33, ALogP 1.89, HBA 5, HBD 2, PSA 83.98, QED 0.78
Compound (SMILES): COC(=O)c1sc(=S)n(-c2ccccc2OC)c1N
InChIKey: XENUAPLJFBWCHJ-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 296.37, ALogP 2.65, HBA 7, HBD 1, PSA 66.48, QED 0.7
Compound (SMILES): O=C(COc1ncnc2ccc(Br)cc12)NCc1ccc2c(c1)OCO2
InChIKey: FBIIJSNGQNRLQZ-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 416.23, ALogP 2.82, HBA 6, HBD 1, PSA 82.57, QED 0.69
Compound (SMILES): Cc1cc(C)cc(CN2C(=O)NC3(CCCCCC3)C2=O)c1
InChIKey: RXPMLRXLLQESMF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 300.4, ALogP 3.45, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): O=C(/C=C/c1ccc(OCCCF)cc1)Nc1ccnc(-c2cccnc2)n1
InChIKey: WAGXXOADNJFZNO-RMKNXTFCSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.41, ALogP 3.93, HBA 5, HBD 1, PSA 77, QED 0.47
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSC2=C(C#N)C(c3ccco3)C3=C(O)CCCC3=N2)c1
InChIKey: OIHALDHBRDERFX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 465.53, ALogP 4.94, HBA 8, HBD 2, PSA 117.08, QED 0.59
Compound (SMILES): CC(C)Cn1c(=O)c(C(=O)NCc2ccc3c(c2)OCO3)c(O)c2ccccc21
InChIKey: WFTYISSGVVXAGF-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 394.43, ALogP 3.02, HBA 6, HBD 2, PSA 89.79, QED 0.69
Compound (SMILES): O=C1NC2(CCCCC2)C(=O)N1CC(=O)N(Cc1ccccc1)c1ccccc1
InChIKey: WDRSYVQNPZOLQQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 391.47, ALogP 3.47, HBA 3, HBD 1, PSA 69.72, QED 0.79
Compound (SMILES): O=C(CNC(=O)c1sc2ccccc2c1Cl)NC1CC1
InChIKey: XQHMOUUSWJSBSN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.79, ALogP 2.56, HBA 3, HBD 2, PSA 58.2, QED 0.91
Compound (SMILES): Cc1noc(C)c1COC(=O)CCOc1ccccc1
InChIKey: VJFMXWCHMBOXGQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 275.3, ALogP 2.8, HBA 5, HBD 0, PSA 61.56, QED 0.76
Compound (SMILES): COc1ccc2c(CC(=O)OCC(=O)NC(N)=O)coc2c1
InChIKey: WOZZPDWSCIEWST-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 306.27, ALogP 0.72, HBA 6, HBD 2, PSA 120.86, QED 0.79
Compound (SMILES): CC(C)(CSc1ccccn1)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: VIQUKHUSUPYEKA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 356.9, ALogP 3.58, HBA 4, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)[C@H](C)NC(N)=O)cc1S(=O)(=O)Nc1cc(C)ccc1Br
InChIKey: CBPXEZYQWWFQAN-NSHDSACASA-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 485.36, ALogP 2.56, HBA 5, HBD 4, PSA 139.62, QED 0.48
Compound (SMILES): COc1ccc(C(=S)N2CCOCC2)cc1OC(=O)c1ccccc1
InChIKey: CMRLAGXQOFIAGQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 357.43, ALogP 2.92, HBA 5, HBD 0, PSA 48, QED 0.48
Compound (SMILES): CC1CN(CCCCSc2ccccc2)CC(C)O1.Cl
InChIKey: ATZPRAIULMSCLI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.45, ALogP 3.67, HBA 3, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): CC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1c1ccc(N(C)C)cc1
InChIKey: FEBIDPUEQHGRES-KRWDZBQOSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 33809 nM (pChEMBL 4.46999979019165)
Descriptors: MW 362.43, ALogP 3.12, HBA 4, HBD 0, PSA 57.69, QED 0.84
Compound (SMILES): CC(C)(C)CN1CCN(CCCc2ccccc2)C(CCO)C1
InChIKey: SHLFHKUQXZDDCX-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 318.5, ALogP 3.03, HBA 3, HBD 1, PSA 26.71, QED 0.84
Compound (SMILES): Cc1cc(O)ccc1NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2
InChIKey: DFGKPMCPHHGNKD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.39, ALogP 3.22, HBA 4, HBD 3, PSA 95.5, QED 0.63
Compound (SMILES): CCCCCc1nc2ccccc2c(=O)n1-c1ccccc1[N+](=O)[O-]
InChIKey: QNXYBPNWCLRSAV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.38, ALogP 4.03, HBA 5, HBD 0, PSA 78.03, QED 0.39
Compound (SMILES): CC1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NCc2cccs2)C1=O
InChIKey: KCQGGFUBBWQJDA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 377.85, ALogP 2.48, HBA 4, HBD 2, PSA 78.51, QED 0.79
Compound (SMILES): Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1c(-c2ccccc2)noc1C
InChIKey: WKUDUCBTMFRAIA-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 420.9, ALogP 5.42, HBA 5, HBD 1, PSA 72.95, QED 0.47
Compound (SMILES): O=S(=O)(c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1)N1CCOCC1
InChIKey: RBCXGHQAOXVRLB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 446.53, ALogP 1.15, HBA 8, HBD 0, PSA 84.44, QED 0.68
Compound (SMILES): COc1ccc(CNC(=O)Nc2ccccc2)cc1
InChIKey: DOWGYLFFXJEASR-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 256.31, ALogP 3.02, HBA 2, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): N=C(NOC(=O)c1ccccc1)c1cccnc1
InChIKey: RGGZDIAGXCTSKI-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 241.25, ALogP 1.77, HBA 4, HBD 2, PSA 75.07, QED 0.48
Compound (SMILES): O=C(Nc1cccnc1)c1cc(-c2ccc(F)cc2)on1
InChIKey: HYUDIUNXTKZPDR-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 283.26, ALogP 3.13, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): CC12CCC(C(=O)NCc3ccccc3Cl)(C(Br)C1=O)C2(C)C
InChIKey: DGRQQFSPTYGWLX-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 398.73, ALogP 4.12, HBA 2, HBD 1, PSA 46.17, QED 0.78