lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccccn1)C1(c2cccs2)CCOCC1
InChIKey: NCRDMLIGAPJWAS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 288.37, ALogP 2.83, HBA 4, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): CCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1cc(C)on1
InChIKey: KVRJTDUJPIDLLV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 510.59, ALogP 4.38, HBA 7, HBD 2, PSA 126.91, QED 0.37
Compound (SMILES): O=C(NCCc1cccs1)C1CC(c2cccc([N+](=O)[O-])c2)=NO1
InChIKey: ZPHLMTLVXVUTHN-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 345.38, ALogP 2.51, HBA 6, HBD 1, PSA 93.83, QED 0.64
Compound (SMILES): O=c1n(Cc2ccc(Cl)cc2)c2sc3c(c2c2ncnn12)CCCC3
InChIKey: SRUIZVZXCPBTGE-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 370.87, ALogP 3.69, HBA 6, HBD 0, PSA 52.19, QED 0.54
Compound (SMILES): O=S(=O)(NC1CCCCC1Nc1ccc(Cl)cc1)c1ccccc1
InChIKey: QAYQHUGJUNSNOC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.9, ALogP 4.04, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(Nc2cccc(Cl)c2)n1
InChIKey: HXZDHHOYLRFCQA-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 426.95, ALogP 6.22, HBA 6, HBD 2, PSA 66.91, QED 0.4
Compound (SMILES): CC(C)OC(=O)CC(=O)CSc1nc2c(cc1C#N)CCCC2
InChIKey: ICEFPOBRJPBXFL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.43, ALogP 2.83, HBA 6, HBD 0, PSA 80.05, QED 0.45
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1sc2ccccc2c1Cl
InChIKey: QUBQPBGSTVDMGS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 336.84, ALogP 3.3, HBA 3, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)NCC2CCCN(Cc3ccc(C)o3)C2)cc1
InChIKey: FTUXJDNCSVUYSV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.49, ALogP 2.79, HBA 5, HBD 1, PSA 71.78, QED 0.8
Compound (SMILES): Cc1c(N=C(N)N=C(N)Nc2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIKey: SGPQNPMPUAFFRT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 363.43, ALogP 1.86, HBA 4, HBD 3, PSA 115.72, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)Cn2ccsc2=N)cc1S(=O)(=O)N(C)C.Cl
InChIKey: GBUJHOKKNKGRNF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 354.46, ALogP 1.23, HBA 6, HBD 2, PSA 95.26, QED 0.85
Compound (SMILES): COc1ccc(CCN(C(=O)c2cccc(F)c2)C2CC(=O)N(c3ccccc3)C2=O)cc1
InChIKey: NSDKZJIDRCJDJY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 446.48, ALogP 3.85, HBA 4, HBD 0, PSA 66.92, QED 0.52
Compound (SMILES): O=C1CCC(=O)N1CN(C(=O)c1ccco1)c1ccc(Cl)c(Cl)c1
InChIKey: VWLQGPYTNDBXTA-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 367.19, ALogP 3.34, HBA 4, HBD 0, PSA 70.83, QED 0.78
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc3c(c2)nc2n3CCOC2)cc1
InChIKey: UOGMXZWRJOXTBC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 337.38, ALogP 2.89, HBA 5, HBD 1, PSA 65.38, QED 0.79
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nnc1-c1c[nH]c2ccccc12
InChIKey: BHRYHLFCVREAGN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.53, ALogP 4.19, HBA 7, HBD 2, PSA 94.06, QED 0.4
Compound (SMILES): CC(=O)NC(NC(C)=O)c1ccc(N(C)C)cc1
InChIKey: YYPJDXAXWCIFEK-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 249.31, ALogP 1.02, HBA 3, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): O=C(Nc1ncc(Br)s1)C1CCCN1S(=O)(=O)c1cccc2cccnc12
InChIKey: KSEVNQBJLAZQKM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 467.37, ALogP 3.25, HBA 6, HBD 1, PSA 92.26, QED 0.64
Compound (SMILES): COc1ccccc1NC(=O)C(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12
InChIKey: BTPHCWAQBDVOLC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 405.45, ALogP 3.09, HBA 5, HBD 1, PSA 80.64, QED 0.5
Compound (SMILES): O=C(NCCc1cccs1)C1CC(c2cccc(F)c2)=NO1
InChIKey: KZRUZVWJMPAJEF-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 318.37, ALogP 2.74, HBA 4, HBD 1, PSA 50.69, QED 0.92
Compound (SMILES): CC1(C)N=C(SCC(=O)Nc2ccc(Cl)cc2)C(c2ccc(Cl)cc2)=N1
InChIKey: FGBGDNROVYGTRP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.34, ALogP 5.3, HBA 4, HBD 1, PSA 53.82, QED 0.75
Compound (SMILES): Cc1cc(C(=O)c2ccc(Cl)cc2)c(NC(=O)CCl)s1
InChIKey: BMKCSOXBJWYBOI-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 328.22, ALogP 4.12, HBA 3, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): COCCCNc1nc2ccccc2nc1NS(=O)(=O)c1cccs1
InChIKey: MNLXGKMHYOCLMH-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 378.48, ALogP 2.94, HBA 7, HBD 2, PSA 93.21, QED 0.59
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2cccs2)c1)c1ccc2c(c1)OCCO2
InChIKey: AXFFBSQAKQPOAN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 380.43, ALogP 4.02, HBA 5, HBD 2, PSA 76.66, QED 0.72
Compound (SMILES): COc1cc2ccccc2cc1-c1nnc(COc2ccccc2)o1
InChIKey: SBNWSDNMCWPQOP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 332.36, ALogP 4.48, HBA 5, HBD 0, PSA 57.38, QED 0.54
Compound (SMILES): Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)NCC1CCCO1
InChIKey: ZWPJRTSNUPPVGB-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 418.52, ALogP 2.15, HBA 5, HBD 2, PSA 93.73, QED 0.65
Compound (SMILES): Cc1nn2c(O)cc(-c3ccc([N+](=O)[O-])cc3)nc2c1-c1ccccc1
InChIKey: YWRFXGOYLYPQAA-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 346.35, ALogP 3.99, HBA 6, HBD 1, PSA 93.56, QED 0.45
Compound (SMILES): Cc1c(N=C2N=C(NC(=O)c3cccs3)c3ccccc32)c(=O)n(-c2ccccc2)n1C
InChIKey: HDIQTPDPEVFBGS-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 441.52, ALogP 3.81, HBA 6, HBD 1, PSA 80.75, QED 0.52
Compound (SMILES): Cn1cccc1C(=O)NC(=O)CSc1nc2ccccc2s1
InChIKey: WBNDJQAEQQGCPK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.42, ALogP 2.68, HBA 6, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)Oc2ccc3c4c(c(=O)oc3c2)CCC4)cc1
InChIKey: DFDYEYULIXRTID-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 469.56, ALogP 3.89, HBA 6, HBD 1, PSA 102.68, QED 0.32
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1cccc(F)c1)c1cccc([N+](=O)[O-])c1
InChIKey: FXCZYEASYBCFHA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 367.36, ALogP 2.14, HBA 5, HBD 1, PSA 109.62, QED 0.62
Compound (SMILES): O=C(NCc1ccc(-n2cccc2)cc1)c1cccc(F)c1
InChIKey: OOHSUFBHBINJPJ-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 294.33, ALogP 3.55, HBA 2, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): Cn1c(=O)c2ncn(CC(=O)NCCC3=CCCCC3)c2n(C)c1=O
InChIKey: XCTFJDSLNRYQFR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 345.4, ALogP 0.44, HBA 7, HBD 1, PSA 90.92, QED 0.8
Compound (SMILES): COC(=O)c1ccc(COC(=O)c2ccccc2OC)cc1
InChIKey: XPBAMLOZKNPUSW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.31, ALogP 2.84, HBA 5, HBD 0, PSA 61.83, QED 0.79
Compound (SMILES): N#CC1=C(SCc2ccccc2)N=C2CCCC(O)=C2C1c1ccc2c(c1)OCO2
InChIKey: DCSXGVRHLZLUAT-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 416.5, ALogP 5.62, HBA 6, HBD 1, PSA 74.84, QED 0.7
Compound (SMILES): CCOc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc4c(cc3nc2O)OCO4)cc1
InChIKey: XRCDTEBQJOQCMO-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 510.62, ALogP 3.6, HBA 8, HBD 2, PSA 88.55, QED 0.44
Compound (SMILES): Cc1cc(C)n(S(=O)(=O)c2ccc3oc(=O)ccc3c2)n1
InChIKey: SSXYEYCSJSGFED-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 304.33, ALogP 1.84, HBA 6, HBD 0, PSA 82.17, QED 0.67
Compound (SMILES): C=Cn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: KPBSCUQCXRNOGT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 277.28, ALogP -0.64, HBA 7, HBD 1, PSA 85.15, QED 0.79
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nnc(Cn3cnc([N+](=O)[O-])n3)n2CC)cc1
InChIKey: KRTWKXRUUDCYPZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.47, ALogP 1.98, HBA 11, HBD 1, PSA 142.89, QED 0.29
Compound (SMILES): Cc1cc(C(F)(F)F)nc(SCC(=O)NC2CC3CCC2C3)n1
InChIKey: DHFWSWKGFIYSBO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 345.39, ALogP 3.2, HBA 4, HBD 1, PSA 54.88, QED 0.67
Compound (SMILES): O=C(CN1CCN(Cc2ccc(F)cc2Cl)C1=O)NCCc1ccc(Cl)cc1
InChIKey: QQVCBMXHOVSLAO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 424.3, ALogP 3.73, HBA 2, HBD 1, PSA 52.65, QED 0.74
Compound (SMILES): Cc1ccc(-c2csc(N(CCc3ccccc3)C(=O)COc3ccccc3)n2)cc1
InChIKey: GWHOZYNRJGBXGU-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 428.56, ALogP 5.77, HBA 4, HBD 0, PSA 42.43, QED 0.36
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2ccc3c(c2)OCO3)cc1
InChIKey: BTMWJCGDBMWKQP-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.42, ALogP 2.67, HBA 6, HBD 0, PSA 82.14, QED 0.57
Compound (SMILES): Cn1cnnc1SCC(=O)NN1C(=O)NC(C)(c2ccccc2)C1=O
InChIKey: MPJFLMAFMSYTRU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.4, ALogP 0.41, HBA 7, HBD 2, PSA 109.22, QED 0.59
Compound (SMILES): CCOc1ccccc1CNC(c1ccccc1)c1ccccc1.Cl
InChIKey: WXAZQWYIEUNPQD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.43, ALogP 4.96, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): O=C1/C(=C\c2ccco2)SC(=S)N1c1ccccc1
InChIKey: VXHVBXJIAJRGCB-FMIVXFBMSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 287.37, ALogP 3.69, HBA 4, HBD 0, PSA 33.45, QED 0.62
Compound (SMILES): NC(=O)COc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CC2CCCO2)cc1
InChIKey: RGFIBOJJHMMWEH-UHFFFAOYSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of Hsp70. (Class of assay: confirmatory) [Related pubchem assays: 583 ]
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.45, ALogP 2.38, HBA 6, HBD 1, PSA 112.07, QED 0.64
Compound (SMILES): CCCN(CCC)CCCNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1cccs1
InChIKey: LBZNISJHOUHTHI-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 487.67, ALogP 4.3, HBA 6, HBD 1, PSA 71.11, QED 0.45
Compound (SMILES): CC(C)Cn1c(=O)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccccc3)nc21
InChIKey: PMYAJVMTEVYTMS-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 363.34, ALogP 3.43, HBA 4, HBD 1, PSA 67.75, QED 0.78
Compound (SMILES): O=C1/C(=C\c2ccc3c(c2)OCO3)N2CCC1CC2
InChIKey: NGNUATHUAAONSD-KPKJPENVSA-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 257.29, ALogP 2.05, HBA 4, HBD 0, PSA 38.77, QED 0.72
Compound (SMILES): COc1ccccc1Nc1nc(NCc2ccco2)c2ccccc2n1.Cl
InChIKey: DOFAFQUCSSSKBT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.39, ALogP 4.59, HBA 6, HBD 2, PSA 72.21, QED 0.53
Compound (SMILES): COc1ccc(C(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1OC
InChIKey: NMPDXYBFWKGUIG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 424.46, ALogP 5.75, HBA 5, HBD 1, PSA 84.49, QED 0.43
Compound (SMILES): Cc1cc(C)cc(NCc2cc(=O)oc3cc(-c4ccccc4)c(O)cc23)c1
InChIKey: AIFRPVKWQQABQV-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 371.44, ALogP 5.39, HBA 4, HBD 2, PSA 62.47, QED 0.47
Compound (SMILES): COc1ccc(N2C(N)=C(C#N)C(c3ccsc3)C3=C2CCCC3=O)c(OC)c1
InChIKey: OBZOOKHPAKQGNT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 407.5, ALogP 4.07, HBA 7, HBD 1, PSA 88.58, QED 0.82
Compound (SMILES): CC(C)c1c(O)c2c(n(-c3ccccc3)c1=O)CCCC2
InChIKey: OBTGYWKIIXKBPO-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 283.37, ALogP 3.55, HBA 3, HBD 1, PSA 42.23, QED 0.92
Compound (SMILES): O=C(COC(=O)CC1CC2CCC1C2)NC(=O)NC1CCCC1
InChIKey: JAVHWSZUKYOSCI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.41, ALogP 2.12, HBA 4, HBD 2, PSA 84.5, QED 0.76
Compound (SMILES): CC(=O)NC1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1
InChIKey: IJGQCFHLBGFRHI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.43, ALogP 3.68, HBA 3, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): N=C(NOC(=O)Cc1ccc(Cl)cc1)c1cccnc1
InChIKey: UCEJNSFVFURQLO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.72, ALogP 2.35, HBA 4, HBD 2, PSA 75.07, QED 0.52
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C(=O)C2(NC(=O)c1ccc(Cl)cc1Cl)C(F)(F)F
InChIKey: SXQFLFJTDKXVJD-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 515.32, ALogP 5.3, HBA 4, HBD 1, PSA 79.62, QED 0.6
Compound (SMILES): O=C(NCc1ccccc1)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PYLCNFCWIRRMKR-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 378.88, ALogP 2.81, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): Cc1c(Br)c(C(=O)NNC(=O)c2cccs2)nn1C
InChIKey: QKGLJWGZSXNREZ-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 343.21, ALogP 1.63, HBA 5, HBD 2, PSA 76.02, QED 0.81
Compound (SMILES): COc1ccc(OC)c(NC(=O)Nc2ccc3c(c2)OCO3)c1
InChIKey: VJJBKJXKLTWXIO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.31, ALogP 3.08, HBA 5, HBD 2, PSA 78.05, QED 0.91
Compound (SMILES): O=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2)Nc1nc(-c2ccccc2)cs1.[Cl-]
InChIKey: WATJPXUJLWKQQY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.96, ALogP 4.8, HBA 4, HBD 1, PSA 50.8, QED 0.46
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)CC1
InChIKey: FBNUWWBNFSCLBF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 467.6, ALogP 3.63, HBA 7, HBD 1, PSA 81.39, QED 0.55
Compound (SMILES): CC1(C)Cc2noc(N)c2C(C)(C)N1O.Cl
InChIKey: XGKMSUQQKRWNJX-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 211.26, ALogP 1.52, HBA 5, HBD 2, PSA 75.52, QED 0.68
Compound (SMILES): COc1cc(/C=C2\N=C(C)OC2=O)cc(Cl)c1OC(C)=O
InChIKey: SEKJLTFPFVDLAG-WZUFQYTHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 309.71, ALogP 2.59, HBA 6, HBD 0, PSA 74.19, QED 0.49
Compound (SMILES): O=C1NC(c2ccc(Cl)c([N+](=O)[O-])c2)Nc2ccccc21
InChIKey: QXSNGLOPGJMYRX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 303.71, ALogP 3.1, HBA 4, HBD 2, PSA 84.27, QED 0.66
Compound (SMILES): CC(NC(=O)CCCC1CCCCC1)c1ccc(S(N)(=O)=O)cc1
InChIKey: GVOBIHTVXTXIBQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 352.5, ALogP 3.26, HBA 3, HBD 2, PSA 89.26, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)c2ccc(N3C(=O)C4CC=C(Cl)CC4C3=O)cc2)cc1
InChIKey: UKSVXYLYVBMSKG-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 410.86, ALogP 3.97, HBA 4, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): O=C(Cc1cccs1)Nc1cccc(-c2nc3cc4ccccc4cc3[nH]2)c1
InChIKey: WDMAQKCZDYHJEN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.48, ALogP 5.63, HBA 3, HBD 2, PSA 57.78, QED 0.42
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1
InChIKey: KATIPTFKORGCOF-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 457.53, ALogP 3.57, HBA 5, HBD 0, PSA 70.16, QED 0.53
Compound (SMILES): CC1C/C(=C\c2cccnc2)C(=O)/C(=C/c2cccnc2)C1
InChIKey: LTEXLUXFVUIUEF-ODPUSEOTSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 290.37, ALogP 3.94, HBA 3, HBD 0, PSA 42.85, QED 0.79
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)cc1
InChIKey: IQNIULGDPIKWCG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 411.48, ALogP 3.34, HBA 6, HBD 1, PSA 90.29, QED 0.7
Compound (SMILES): CC(C)n1cc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccccc2)cn1
InChIKey: YGSUDNGQVXAVEG-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 377.49, ALogP 4.09, HBA 5, HBD 1, PSA 64.74, QED 0.74
Compound (SMILES): COCCOC(=O)c1c(C)oc2ccc(OCC=C(C)C)cc12
InChIKey: WHKZZGXHFMWEMQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.37, ALogP 3.89, HBA 5, HBD 0, PSA 57.9, QED 0.44
Compound (SMILES): CCc1nc2ccccc2c(NC(=O)CN2CCC(C)CC2)c1C.O=C(O)C(=O)O
InChIKey: WFVOYYHXFMKLNQ-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 325.46, ALogP 3.78, HBA 3, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): COC(=O)c1ccc(CNC(=O)/C=C/c2cc([N+](=O)[O-])ccc2OC(F)F)cc1
InChIKey: FHZVSFILTOQWQM-RMKNXTFCSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 406.34, ALogP 3.31, HBA 6, HBD 1, PSA 107.77, QED 0.31
Compound (SMILES): O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCc2ccccc2C1
InChIKey: VOIIXCMYFKIUDC-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 414.53, ALogP 2.23, HBA 4, HBD 0, PSA 66.92, QED 0.75
Compound (SMILES): C=CCn1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O
InChIKey: VCPXFEMBRDEMJB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 296.4, ALogP 3.93, HBA 4, HBD 0, PSA 34.89, QED 0.69
Compound (SMILES): COc1ccc(Oc2ccc3c(C(F)(F)F)cc(C(F)(F)F)nc3n2)cc1
InChIKey: NZQYRRMNESEMHS-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 388.27, ALogP 5.47, HBA 4, HBD 0, PSA 44.24, QED 0.56
Compound (SMILES): CCOc1cccc(NC(=O)CSc2sc3c(O)cc(O)nc3c2C#N)c1
InChIKey: NWMTVWDYZIJUCY-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 401.47, ALogP 3.71, HBA 8, HBD 3, PSA 115.47, QED 0.54
Compound (SMILES): Cc1ccc(N2CC(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)CC2=O)cc1
InChIKey: MWJDWBXKECJTEJ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 382.37, ALogP 2.68, HBA 6, HBD 0, PSA 106.82, QED 0.33
Compound (SMILES): COc1cc(-c2[nH]ncc2CN2CCN(c3cccc(C)n3)CC2)cc(OC)c1OC
InChIKey: CFUYFMUJTFNQDM-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 423.52, ALogP 3.13, HBA 7, HBD 1, PSA 75.74, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: ORGGPYVADXNQRI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 387.38, ALogP 2.72, HBA 3, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1nnn(Cc2cccc(F)c2)c1N
InChIKey: LNJAFQVCSBSVGP-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 355.37, ALogP 2.62, HBA 6, HBD 2, PSA 95.06, QED 0.73
Compound (SMILES): C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2scc(-c3ccccc3)c2c1=O
InChIKey: JPPCEDYDADQZDW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 491.59, ALogP 4.45, HBA 8, HBD 1, PSA 82.45, QED 0.22
Compound (SMILES): CCOc1ccc(NC(=O)C(C)O)c(NS(=O)(=O)c2ccc(CCNC(C)=O)cc2)c1
InChIKey: SNDXLAPIQDEAGW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 449.53, ALogP 1.88, HBA 6, HBD 4, PSA 133.83, QED 0.44
Compound (SMILES): COc1cc(-c2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)o2)cc(OC)c1OC
InChIKey: RFCZWBCNUXZXFX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 507.59, ALogP 5.68, HBA 9, HBD 0, PSA 86.92, QED 0.29