lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-c2nnc(CCC(=O)NC(c3ccccc3)c3ccccc3)o2)no1
InChIKey: GVHPCMUGUCVSIN-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 388.43, ALogP 3.87, HBA 6, HBD 1, PSA 94.05, QED 0.52
Compound (SMILES): Cc1sc2ncnc(NCCCn3ccnc3)c2c1C
InChIKey: XHPOHDRVYPMQSQ-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. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 287.39, ALogP 3.01, HBA 6, HBD 1, PSA 55.63, QED 0.73
Compound (SMILES): O=C(NCCCCc1ccccc1)c1ccccc1Cl
InChIKey: PASSATCGUDYQEA-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 287.79, ALogP 4.09, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CC1CCCCC1NS(=O)(=O)c1ccc(S(=O)(=O)NCc2ccncc2)cc1
InChIKey: VPEXBQDMDLLQHD-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  1430 nM (pChEMBL 5.84499979019165)
Descriptors: MW 423.56, ALogP 2.42, HBA 5, HBD 2, PSA 105.23, QED 0.71
Compound (SMILES): COc1ccccc1OCCCn1cc(C(=O)C2CC2)c2ccccc21
InChIKey: YFMVIUDWABJJCF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.43, ALogP 4.71, HBA 4, HBD 0, PSA 40.46, QED 0.44
Compound (SMILES): O=C(CCN1CCN(c2ccc(Cl)cc2)CC1)Nc1nccs1
InChIKey: GNGWQVDOLRTWEC-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 350.88, ALogP 2.95, HBA 5, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): O=C(O)CCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: UARMCZINRRNOQP-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 251.33, ALogP 1.79, HBA 2, HBD 2, PSA 66.4, QED 0.8
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCc3nnc(-c4ccc(C)cc4)o3)n2CC)cc1
InChIKey: JOHZKHMYVYJHKE-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 512.66, ALogP 4.65, HBA 9, HBD 0, PSA 107.01, QED 0.28
Compound (SMILES): CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCCN2CCOCC2)s1
InChIKey: MJCCBBQHUXOGLW-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 480.03, ALogP 2.17, HBA 9, HBD 1, PSA 105.67, QED 0.61
Compound (SMILES): COc1ccc(-c2nc(NC(=O)C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)sc2C)cc1
InChIKey: DWICAEKWPOLBHD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 465.53, ALogP 3.89, HBA 7, HBD 1, PSA 89.99, QED 0.61
Compound (SMILES): COC(=O)C1=C(Nc2ccc(C)cc2)C=C(C)C(C(=O)OC)C1c1ccc(F)cc1
InChIKey: NBRAHZGCBSZXDC-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 409.46, ALogP 4.51, HBA 5, HBD 1, PSA 64.63, QED 0.74
Compound (SMILES): CCOc1ccc(C2C=C(c3ccccc3)Nc3nnnn32)cc1
InChIKey: LZCUZWNNFPAJLV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 319.37, ALogP 3.13, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): Cc1cccc(CCNC(=O)C2CCCN(S(=O)(=O)c3c[nH]cn3)C2)c1
InChIKey: QNFKSBCQOIEINA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 376.48, ALogP 1.48, HBA 4, HBD 2, PSA 95.16, QED 0.8
Compound (SMILES): c1c2c(cc3sc(N4CCCCC4)nc13)OCCO2
InChIKey: WKJKDHHHALERFT-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 276.36, ALogP 3.06, HBA 5, HBD 0, PSA 34.59, QED 0.8
Compound (SMILES): O=C(Cn1c(=O)sc2ccccc21)Nc1ccccc1C(=O)O
InChIKey: PWWSVIPEGABCJG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.35, ALogP 2.4, HBA 5, HBD 2, PSA 88.4, QED 0.77
Compound (SMILES): COc1ccc(-c2ccc([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)c(F)c2)cc1C
InChIKey: ATOQMFFMCNHTCK-WFGXUNSGSA-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 455.57, ALogP 6.72, HBA 2, HBD 0, PSA 29.54, QED 0.4
Compound (SMILES): O=C(CN(Cc1ccco1)S(=O)(=O)c1cccs1)Nc1ccccc1C(F)(F)F
InChIKey: JZSPMHHXWCUNRT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 444.46, ALogP 4.19, HBA 5, HBD 1, PSA 79.62, QED 0.59
Compound (SMILES): C=CCn1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2cccs2)c1
InChIKey: REDODOAASOUDEO-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 397.49, ALogP 3.35, HBA 6, HBD 0, PSA 82.83, QED 0.37
Compound (SMILES): COc1ccc2cc3cc(C(=O)N4CCCCC4C)oc3nc2c1
InChIKey: CPDMZTBCEHUJEQ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 324.38, ALogP 4, HBA 4, HBD 0, PSA 55.57, QED 0.71
Compound (SMILES): C=CCN1CCN(C(c2cccc(OC)c2OC)c2nnnn2CCC(C)C)CC1.Cl
InChIKey: UYVXXXFOHGBROY-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  1678.7 nM (pChEMBL 5.775000095367432)
Descriptors: MW 414.55, ALogP 2.63, HBA 8, HBD 0, PSA 68.54, QED 0.55
Compound (SMILES): Cc1cccc(N2C(=O)CC(Cn3nc(C)cc3C)C2=O)c1
InChIKey: KSABQUKVFNKSBE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.36, ALogP 2.39, HBA 4, HBD 0, PSA 55.2, QED 0.82
Compound (SMILES): CC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1F
InChIKey: YQOKZFJYIQVYFU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 454.48, ALogP 3.1, HBA 6, HBD 1, PSA 93.01, QED 0.59
Compound (SMILES): COc1cc(C(=O)O)ccc1OCc1ccncc1
InChIKey: ZNQJGQATCFPJFL-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 259.26, ALogP 2.37, HBA 4, HBD 1, PSA 68.65, QED 0.89
Compound (SMILES): Cc1nn(CC(=O)NN=C(S)Nc2ccccc2)c(C)c1[N+](=O)[O-]
InChIKey: SEFNTVLUXLAZLP-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 348.39, ALogP 1.84, HBA 6, HBD 3, PSA 114.45, QED 0.25
Compound (SMILES): CSCC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1C)c1nc2ccccc2[nH]1
InChIKey: BNHVEZWGPYIFAZ-INIZCTEOSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 384.46, ALogP 4, HBA 5, HBD 2, PSA 100.92, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIKey: WQZJAUZFXHFNQP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.73, ALogP 3.46, HBA 4, HBD 2, PSA 101.34, QED 0.66
Compound (SMILES): O=C1NC(=O)C(=Cc2cn(CCOc3ccc4c(c3)OCO4)c3ccccc23)C(=O)N1
InChIKey: SUBNKBCWUDDWHQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 419.39, ALogP 2.2, HBA 7, HBD 2, PSA 107.89, QED 0.48
Compound (SMILES): CCOc1ccc(C2=NN=C(c3cccs3)Nc3ccc(OCC)cc32)cc1
InChIKey: XBSITUDHRGZYHA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 391.5, ALogP 5.17, HBA 6, HBD 1, PSA 55.21, QED 0.63
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)ccc1O
InChIKey: RYBBZFHEKOTILB-GDNBJRDFSA-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 401.47, ALogP 3.43, HBA 6, HBD 2, PSA 87.07, QED 0.59
Compound (SMILES): CN(CCO)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(=O)N3Cc1cccs1
InChIKey: PVNAOUXHOXKPSI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 409.48, ALogP 1.25, HBA 9, HBD 3, PSA 145.39, QED 0.57
Compound (SMILES): O=c1c2cc3c(cc2[nH]c(=S)n1CCN1CCOCC1)OCO3
InChIKey: NVOTTYYMEIBPJA-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 335.39, ALogP 1.12, HBA 7, HBD 1, PSA 68.72, QED 0.85
Compound (SMILES): Cl.OC(CNC1CCCC1)COc1c(F)cc(Br)cc1F
InChIKey: PURXMIVOMIXSTN-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 350.2, ALogP 3, HBA 3, HBD 2, PSA 41.49, QED 0.83
Compound (SMILES): CCCCCCCCCCCC(=O)NC(C(=O)O)C(O)c1ccccc1
InChIKey: ITWIIXBTXPJQJZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.5, ALogP 4.21, HBA 3, HBD 3, PSA 86.63, QED 0.43
Compound (SMILES): COc1ccc(OP(C)(=O)Nc2ccc(Br)cc2)cc1
InChIKey: ZOTVQTSUPIMBPG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 356.16, ALogP 4.77, HBA 3, HBD 1, PSA 47.56, QED 0.78
Compound (SMILES): Nc1cnc(Nc2ccc(Br)cc2)nc1N.O=S(=O)(O)O
InChIKey: QFEOESQFIYPIFW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 280.13, ALogP 2.15, HBA 5, HBD 3, PSA 89.85, QED 0.78
Compound (SMILES): Nn1cnc2scc(-c3cccs3)c2c1=O
InChIKey: SANCXYPUUBVPJF-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 249.32, ALogP 1.9, HBA 6, HBD 1, PSA 60.91, QED 0.67
Compound (SMILES): COc1cccc2c(=O)n(CC(=O)N3CCN(c4ccccc4)CC3)ccc12
InChIKey: MQHGTNRTNYANNT-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 377.44, ALogP 2.36, HBA 5, HBD 0, PSA 54.78, QED 0.7
Compound (SMILES): Cc1c(N=Nc2ccc(N(C)C)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: RYZZYWRGQJBHQF-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 335.41, ALogP 3.97, HBA 6, HBD 0, PSA 54.89, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCC(C(N)=O)CC3)n2Cc2c(F)cccc2Cl)n(C)c1=O
InChIKey: FPKJXJHXHLQYAQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 462.91, ALogP 0.97, HBA 8, HBD 1, PSA 108.15, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)NCCCNCCCNC(=O)c2ccc(C)nc2)cn1
InChIKey: ZCBHSROFDOTUIM-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 369.47, ALogP 1.62, HBA 5, HBD 3, PSA 96.01, QED 0.55
Compound (SMILES): O=C(CCCCl)OCc1cn(-c2ccc(Cl)cc2)nn1
InChIKey: VUUFPFUMGQHCFU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 314.17, ALogP 2.98, HBA 5, HBD 0, PSA 57.01, QED 0.61
Compound (SMILES): Cc1ccc(C)c(Cn2nc(-c3ccccc3)ccc2=O)c1
InChIKey: LEFHWCCQIDGLFO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 290.37, ALogP 3.58, HBA 3, HBD 0, PSA 34.89, QED 0.74
Compound (SMILES): CCOC(=O)C1CCCN(c2nc3c(C)cccn3c(=O)c2/C=C(\C#N)C(=O)NCc2ccco2)C1
InChIKey: LTWHQPOXHJTUBD-CPNJWEJPSA-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 489.53, ALogP 2.6, HBA 9, HBD 1, PSA 129.94, QED 0.3
Compound (SMILES): CCc1ccc(NC(=S)NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1
InChIKey: RCYZILHTLXPJSW-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 399.9, ALogP 4.99, HBA 4, HBD 2, PSA 67.16, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccccc1F
InChIKey: ZQFHPKDQVURWCO-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 428.51, ALogP 2.81, HBA 5, HBD 1, PSA 92.78, QED 0.76
Compound (SMILES): Cc1ccc(N2CC(C(=O)Nc3ncc([N+](=O)[O-])s3)CC2=O)cc1
InChIKey: WIVBWTCSGYLKIE-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 346.37, ALogP 2.35, HBA 6, HBD 1, PSA 105.44, QED 0.68
Compound (SMILES): O=[N+]([O-])c1cccc(N[S+]([O-])C23CC4CC(CC(C4)C2)C3)c1
InChIKey: NIOORYSMSMLENJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 320.41, ALogP 3.64, HBA 4, HBD 1, PSA 78.23, QED 0.52
Compound (SMILES): CC(Nc1ccc(N2CCOCC2)cc1)C(=O)N1c2ccccc2CC1C
InChIKey: VAWLSLVJJUAXEX-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 365.48, ALogP 3.3, HBA 4, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): N=C(NOC(=O)c1ccco1)c1ccccn1
InChIKey: CTKCNLHHQSMOFA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 231.21, ALogP 1.36, HBA 5, HBD 2, PSA 88.21, QED 0.46
Compound (SMILES): C=CCSc1nc(C)c2cc(C)cc(C)c2n1
InChIKey: VKCNSTJRMFHNPN-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 244.36, ALogP 3.83, HBA 3, HBD 0, PSA 25.78, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(Cc2c[nH]cn2)C(=O)O)cc1
InChIKey: VZPHXKVSMQQSEI-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.35, ALogP 0.69, HBA 4, HBD 3, PSA 112.15, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(C)nn(-c4ccccc4)c3Cl)CC2)cc1
InChIKey: YMAIFZYAQRVVEO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 474.97, ALogP 2.99, HBA 6, HBD 0, PSA 84.74, QED 0.57
Compound (SMILES): Cc1ccn(CCC(=O)N2CCCC(CCC(=O)N3CCN(c4ccccn4)CC3)C2)n1
InChIKey: QRPCVAMFXRGWFN-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 438.58, ALogP 2.34, HBA 6, HBD 0, PSA 74.57, QED 0.66
Compound (SMILES): Cc1ccc(CSc2nc(O)c3c[nH]nc3n2)cc1
InChIKey: AENPTZYQGNLETQ-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 272.33, ALogP 2.66, HBA 5, HBD 2, PSA 74.69, QED 0.57
Compound (SMILES): CCNc1nc(NCC)n2c(SC(C(=O)Nc3cc(C)ccc3OC)c3ccccc3)nnc2n1
InChIKey: FPMPVYIHXWUZSY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 492.61, ALogP 4.17, HBA 10, HBD 3, PSA 118.36, QED 0.28
Compound (SMILES): CCOc1ccc(Cn2c3ccc(OC)cc3c3nc4ccccc4nc32)cc1OC
InChIKey: RFEIWHMQKOIPCS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 413.48, ALogP 5.2, HBA 6, HBD 0, PSA 58.4, QED 0.38
Compound (SMILES): COc1ccccc1CNC(=O)c1cc2c(s1)CS(=O)(=O)C2
InChIKey: GPWARRGGWLOQPP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 337.42, ALogP 2.12, HBA 5, HBD 1, PSA 72.47, QED 0.93
Compound (SMILES): CC(C)(CN1CCN(c2ccccc2)CC1)NS(=O)(=O)c1ccccc1
InChIKey: GVHZDMRBDLOKDN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 373.52, ALogP 2.57, HBA 4, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): CCCn1nc2cc(C(=O)NC3CCCc4ccccc43)ccc2c1OCC
InChIKey: GEXAMASDRWURCE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.49, ALogP 4.65, HBA 4, HBD 1, PSA 56.15, QED 0.68
Compound (SMILES): COc1cc(O)c(C(CCN2CCCC(C)C2)c2ccc3c(c2)OCO3)c(OC)c1
InChIKey: MGXRZPBUKHOSJG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 413.51, ALogP 4.39, HBA 6, HBD 1, PSA 60.39, QED 0.73
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1nc2nc(C)cc(C)n2n1
InChIKey: ADBBZTKZPAZSBR-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 325.33, ALogP 1.78, HBA 7, HBD 1, PSA 98.48, QED 0.74
Compound (SMILES): O=C(O)Cc1cc2c(s1)CCCCC2
InChIKey: RNQWKOBGLXVDNI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 210.3, ALogP 2.64, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): S=C(NCc1ccccc1)N1CCn2cccc2C1c1ccncc1
InChIKey: LCYWNLKUSCPDOH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 348.48, ALogP 3.36, HBA 3, HBD 1, PSA 33.09, QED 0.74
Compound (SMILES): O=C(NCCOc1ccccc1)C1CCCN1C(=O)c1cccs1
InChIKey: OQHCJNSBSCGJIN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.44, ALogP 2.55, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCCC(C(=O)N2CCN(c3ccccc3)CC2)C1
InChIKey: RUQWBYBKSBSBIP-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 411.93, ALogP 3.54, HBA 3, HBD 0, PSA 43.86, QED 0.78
Compound (SMILES): Cc1cc(C(=O)NN=C(S)NCc2ccccc2)cs1
InChIKey: JWRCEYSZPPFJRB-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 305.43, ALogP 2.78, HBA 3, HBD 3, PSA 53.49, QED 0.35
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1C
InChIKey: ZNUGKFDEZLVDFZ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.37, ALogP -0.15, HBA 9, HBD 2, PSA 146.25, QED 0.54
Compound (SMILES): O=C1CC(c2ccco2)Cc2nc(Nc3ccc(F)cc3)ncc21
InChIKey: AZLJIZJEUGZCCO-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 323.33, ALogP 3.87, HBA 5, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): CCN(CC)c1ccc2cc(C(=O)Nc3cccnc3N3CCOCC3)c(=O)oc2c1
InChIKey: WCEPAYJWWZSGES-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.49, ALogP 3.12, HBA 7, HBD 1, PSA 87.91, QED 0.61
Compound (SMILES): N=C(NOC(=O)c1ccc(Cl)cc1Cl)c1ccncc1
InChIKey: PDMAPXGYLPUQKK-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 310.14, ALogP 3.08, HBA 4, HBD 2, PSA 75.07, QED 0.51
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2cc(=O)c3ccccc3o2)c1
InChIKey: QZJJUYXFOCJRIT-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 498.61, ALogP 2.83, HBA 7, HBD 1, PSA 103.17, QED 0.53
Compound (SMILES): CC(C)(CO)NS(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)NC(C)(C)CO)ccc1-2
InChIKey: MGCNNIGEMOYYGR-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 497.6, ALogP 0.99, HBA 8, HBD 5, PSA 165.39, QED 0.23
Compound (SMILES): CC(C)CC1NC(=O)N(CC(=O)Nc2ccc3c(c2)CCC3)C1=O
InChIKey: VMFJDNMDOWEDPR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 329.4, ALogP 2.08, HBA 3, HBD 2, PSA 78.51, QED 0.81
Compound (SMILES): CC(=O)C1(O)C(C)CC2C3CCC4CC(O)CCC4(C)C3=CCC21C
InChIKey: RTLDIGDDKDWOPF-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 346.51, ALogP 3.88, HBA 3, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): CCCCC1CCC(C(=O)N2CCOCC2)CC1
InChIKey: BTSUPKORGUPERM-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 253.39, ALogP 2.84, HBA 2, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCOc1ccc2nc3c(O)n(CCc4ccc(OC)cc4)cnc-3c2c1
InChIKey: GWPJNUWBGCVNLL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 363.42, ALogP 3.89, HBA 6, HBD 1, PSA 69.4, QED 0.56
Compound (SMILES): CSc1nc2ccccc2n1Cc1c(Cl)cccc1Cl
InChIKey: UZIBNSRUALWDQE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 323.25, ALogP 5.11, HBA 3, HBD 0, PSA 17.82, QED 0.62
Compound (SMILES): O=C1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)NCCC3=CCCCC3)ccc2N1
InChIKey: UDTKBHNQZXRYAD-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 481.62, ALogP 3.47, HBA 4, HBD 3, PSA 104.37, QED 0.48
Compound (SMILES): O=C(Nc1cc(Sc2ccccn2)cc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1
InChIKey: GJIQRTKBWPFDJQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 396.38, ALogP 4.3, HBA 7, HBD 1, PSA 128.27, QED 0.49
Compound (SMILES): COc1ccccc1CNC(=O)CC1C(=O)NCCN1C1Cc2ccccc2C1
InChIKey: LYOMBVGRHSJAIQ-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 393.49, ALogP 1.67, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): Cc1csc2sc(-c3ccnc(SCC(=O)NCc4ccccc4)n3)c(C)c12
InChIKey: BEPAWDAAQCAFBH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425.6, ALogP 5.45, HBA 6, HBD 1, PSA 54.88, QED 0.33
Compound (SMILES): O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: IPPOKPFIFNQJJW-XCVCLJGOSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 459.54, ALogP 2.21, HBA 5, HBD 0, PSA 70.16, QED 0.64
Compound (SMILES): Cc1cc(Cl)ccc1N=C(S)N(CCCN1CCOCC1)Cc1cccs1
InChIKey: FQIWAURKIPJKEI-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 424.04, ALogP 4.85, HBA 4, HBD 1, PSA 28.07, QED 0.39
Compound (SMILES): CCCn1c2ccccc2c2cnn(CC(=O)NCCCN3C(C)CCCC3C)c(=O)c21
InChIKey: NXGXAXBRCLUEFB-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 437.59, ALogP 3.53, HBA 6, HBD 1, PSA 72.16, QED 0.55
Compound (SMILES): CCc1cccc(CC)c1NC(=O)CSc1nnc(C2CC2)n1C
InChIKey: OHYLCNHSTXZIIF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 344.48, ALogP 3.55, HBA 5, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): COc1ccc(Cl)c(NC(=O)Cn2nnc(-c3ccccc3N)n2)c1
InChIKey: OSAIEPFCLDRTRH-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 358.79, ALogP 2.22, HBA 7, HBD 2, PSA 107.95, QED 0.68
Compound (SMILES): O=C1Cc2ccccc2C(=O)N1OCc1ccc(Cl)cc1Cl
InChIKey: XIEYCNIGBOBJHN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.17, ALogP 3.65, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): CSc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(SC)s2)cc1
InChIKey: ZJNTWTZKDYBZBX-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 16420 nM (pChEMBL 4.789999961853027)
Descriptors: MW 445.55, ALogP 4.36, HBA 9, HBD 1, PSA 96.53, QED 0.34
Compound (SMILES): CC(Oc1ccccc1)c1nnc(SCC(=O)NC2CC2)n1C
InChIKey: YJYZWVHRZGOYTM-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 332.43, ALogP 2.33, HBA 6, HBD 1, PSA 69.04, QED 0.79
Compound (SMILES): COC(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc([N+](=O)[O-])c1
InChIKey: NDGOFPBWPXOGBJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 435.46, ALogP 2.71, HBA 7, HBD 2, PSA 144.71, QED 0.4
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3c4ccccc4nc-3c2O)cc1
InChIKey: BTNJYCXXIQOZGD-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 444.52, ALogP 4.54, HBA 7, HBD 2, PSA 93.18, QED 0.3
Compound (SMILES): CC(=O)c1c(NC(=O)C(C)C)nc(C)nc1-c1ccccc1
InChIKey: VRJKTQQAMTXYSK-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 297.36, ALogP 3.25, HBA 4, HBD 1, PSA 71.95, QED 0.88
Compound (SMILES): N#CCc1c(C#N)c(N)nc(N2CCN(c3ccc(F)cc3)CC2)c1C#N
InChIKey: OVPXXZVAKBLIPX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.38, ALogP 1.94, HBA 7, HBD 1, PSA 116.76, QED 0.89