lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(C(=O)c1ccco1)c1nc(-c2ccc(OC)cc2)cs1
InChIKey: RTNONUJJVRKMHI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 328.39, ALogP 4.08, HBA 5, HBD 0, PSA 55.57, QED 0.71
Compound (SMILES): COCCCNC(=O)CCCOc1ccccc1
InChIKey: NCZYUBUNQDSKAZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 251.33, ALogP 2, HBA 3, HBD 1, PSA 47.56, QED 0.68
Compound (SMILES): CCC(=O)N1CCN(c2ccc(NC(=O)COc3ccccc3Cl)cc2)CC1
InChIKey: KTTXGCPAHAFTBD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 401.89, ALogP 3.42, HBA 4, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): Cl.Nc1nc(N2CCN(c3ccccn3)CC2)nc2ccccc12
InChIKey: JUWCJRLHVSUDDH-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 306.37, ALogP 1.93, HBA 6, HBD 1, PSA 71.17, QED 0.78
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC(n2nnc3cc(F)ccc32)CC1
InChIKey: RKWUIXWMPSXTHS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.41, ALogP 2.6, HBA 5, HBD 0, PSA 68.09, QED 0.72
Compound (SMILES): Cn1c(=O)c2c(nc(NN=C3CCCC3)n2C)n(C)c1=O
InChIKey: DBJLNECVZIKZNF-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 290.33, ALogP 0.31, HBA 8, HBD 1, PSA 86.21, QED 0.81
Compound (SMILES): O=S(=O)(Nc1cnc2ccccc2c1)N1CCCCCC1
InChIKey: VNNIRCBJKYHFEZ-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 305.4, ALogP 2.77, HBA 3, HBD 1, PSA 62.3, QED 0.95
Compound (SMILES): Clc1cccc(CNCCc2ccc3c(c2)OCO3)c1.O=C(O)C(=O)O
InChIKey: FAZJXORMDKSZIL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.76, ALogP 3.4, HBA 3, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(OC)cc2)s1
InChIKey: CBCLIHJNAKLTOA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 247.32, ALogP 2.78, HBA 3, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): CC(Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1)c1ccccc1
InChIKey: BLOSZOWUKOEJEQ-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 351.43, ALogP 4.31, HBA 5, HBD 2, PSA 63.25, QED 0.73
Compound (SMILES): CCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=O)N2CCc2cccs2)cc1
InChIKey: AJKPQSIYEFPXAE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 493.59, ALogP 4.56, HBA 6, HBD 1, PSA 88.18, QED 0.42
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)NCc2ccncc2)c1C
InChIKey: AXSUOJQSNACTBN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 304.42, ALogP 2.79, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): Cc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2ccoc2)cc1
InChIKey: IPVHWOSWRVBKFJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 332.36, ALogP 3.3, HBA 6, HBD 1, PSA 90, QED 0.78
Compound (SMILES): CC(=O)OCC(=O)Nc1ccccc1C
InChIKey: ZHWDCRPJNVKOLJ-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 207.23, ALogP 1.5, HBA 3, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2ccccc2OCC(=O)OC)cc1
InChIKey: BBKAJNAGIAWKAH-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 356.42, ALogP 3.34, HBA 5, HBD 1, PSA 67.87, QED 0.73
Compound (SMILES): CC1(C(=O)N2CCN(Cc3ccccc3Cl)CC2)CC1(Cl)Cl
InChIKey: VTLMRORELIEFTG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.7, ALogP 3.57, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CCCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(Cl)ccc3C)n2)s1
InChIKey: SUJPMPMXQFHKGP-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 449.05, ALogP 7.19, HBA 6, HBD 2, PSA 66.91, QED 0.34
Compound (SMILES): Cc1ccc2cc(CCNC(=O)c3ccc4c(c3)OCO4)c(O)nc2c1C
InChIKey: QMCDFPLNCBOQDA-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 364.4, ALogP 3.26, HBA 5, HBD 2, PSA 80.68, QED 0.74
Compound (SMILES): Cc1cc(=O)n(-c2ccc(Cl)cc2)c(=O)[nH]1
InChIKey: HYRKJXNJFRMWLO-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 236.66, ALogP 1.49, HBA 3, HBD 1, PSA 54.86, QED 0.82
Compound (SMILES): C=C(C)Cn1c(CCCNC(=O)CC)nc2ccccc21
InChIKey: DQKOOYLHYLCXRJ-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 285.39, ALogP 3.07, HBA 3, HBD 1, PSA 46.92, QED 0.63
Compound (SMILES): CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CSc1nc[nH]n1
InChIKey: JRKDQGNFXYQKBA-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 394.5, ALogP 3.5, HBA 8, HBD 2, PSA 96.97, QED 0.47
Compound (SMILES): Cc1cccc(Cn2c(N3CCCCC3C)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIKey: YPZKFRFSXKJAMU-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 367.45, ALogP 2.16, HBA 6, HBD 1, PSA 75.92, QED 0.77
Compound (SMILES): CC1CCc2c(sc3nc(CN4CCOCC4)nc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)c23)C1
InChIKey: GWEGVOYITKNCGH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 503.61, ALogP 3.36, HBA 9, HBD 1, PSA 127.56, QED 0.4
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccccc1)N1CCC(Cc2ccccc2)CC1
InChIKey: LVRFUAPSRKZULH-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 386.52, ALogP 2.84, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1)OCCCCCOC(=O)Nc1ccccc1
InChIKey: IZQHOEGDCCQHGK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 342.4, ALogP 4.65, HBA 4, HBD 2, PSA 76.66, QED 0.68
Compound (SMILES): CCOC(=O)c1nnn(-c2nn3nnnc3c3ccccc23)c1C
InChIKey: DITSYIUNSPMANF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 324.3, ALogP 0.74, HBA 10, HBD 0, PSA 112.98, QED 0.51
Compound (SMILES): O=C(Cn1nnc2ccccc2c1=O)NCc1ccc(Cl)cc1
InChIKey: KDUYAAXCFNHEKY-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 328.76, ALogP 1.76, HBA 5, HBD 1, PSA 76.88, QED 0.79
Compound (SMILES): CN(C)CCCN(C(=O)c1ccc([N+](=O)[O-])s1)c1nc2cc3c(cc2s1)OCCO3.Cl
InChIKey: MZESGFNDZDQCQL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 448.53, ALogP 3.64, HBA 9, HBD 0, PSA 98.04, QED 0.4
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cc2ccc(OC)cc2nc1O)N1CCCCC1
InChIKey: XMZPAKWBFPSJPZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.52, ALogP 3.66, HBA 8, HBD 1, PSA 89.19, QED 0.66
Compound (SMILES): c1ccc2c3c([nH]c2c1)C(C1CCCCC1)N(Cc1ncc[nH]1)CC3
InChIKey: FGRGUJPSVCNTFV-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 334.47, ALogP 4.57, HBA 2, HBD 2, PSA 47.71, QED 0.74
Compound (SMILES): O=C(NC(=S)N1CCN(C/C=C/c2ccccc2)CC1)c1cccnc1
InChIKey: XBITVTVVSRRDDS-VMPITWQZSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 366.49, ALogP 2.43, HBA 4, HBD 1, PSA 48.47, QED 0.84
Compound (SMILES): Cc1cc(C)cc(Oc2ccc(C(F)(F)F)cc2C#N)c1
InChIKey: ONIWXOCOHSBSFH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 291.27, ALogP 4.99, HBA 2, HBD 0, PSA 33.02, QED 0.78
Compound (SMILES): CCOC(=O)c1sc(=S)n(-c2ccccc2)c1N(C(C)=O)C(C)=O
InChIKey: XNEXLEGCYIIAHF-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 364.45, ALogP 3.34, HBA 7, HBD 0, PSA 68.61, QED 0.61
Compound (SMILES): CCC(CC)NCc1ccc2c(c1)c1ccccc1n2CC.O=C(O)C(=O)O
InChIKey: KRROFFVBTOKGBM-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 294.44, ALogP 5.09, HBA 2, HBD 1, PSA 16.96, QED 0.67
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)CSCc1ccc(Br)cc1
InChIKey: CDVCHDIWUBTFFB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.28, ALogP 4.24, HBA 5, HBD 1, PSA 81.47, QED 0.54
Compound (SMILES): Cc1cccc(N=C(S)N(C)C2(c3ccccc3Cl)CCCCC2=O)c1
InChIKey: RUXLBGQXSUGYKU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 386.95, ALogP 5.54, HBA 2, HBD 1, PSA 32.67, QED 0.43
Compound (SMILES): Cc1ccc(N(CC(=O)Nc2ccc(C)cn2)S(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIKey: KOBBFLXGIPAZKY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.53, ALogP 2.88, HBA 6, HBD 1, PSA 97.19, QED 0.65
Compound (SMILES): Cc1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(C)cn3)n2)nc1
InChIKey: JSUVUBSWOGXRIT-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 349.35, ALogP 2.93, HBA 7, HBD 0, PSA 91.27, QED 0.67
Compound (SMILES): NC(=O)C(CC(=O)O)NC(=O)[C@@H]1CCCCNc2c(I)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CO)C(=O)NCC(=O)N1
InChIKey: YTAMWQZDYJWUAY-LWEDLAQUSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 677.41, ALogP -2.07, HBA 10, HBD 8, PSA 272.19, QED 0.09
Compound (SMILES): COc1ccccc1CNC(=O)Cn1cccc1C(=O)c1ccccc1
InChIKey: WLNZHWUUVHFYSQ-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 348.4, ALogP 3.04, HBA 4, HBD 1, PSA 60.33, QED 0.67
Compound (SMILES): Cc1ccc(OCc2ccc(C(=O)O)o2)c([N+](=O)[O-])c1
InChIKey: BJTZIXCMABHKFK-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 277.23, ALogP 2.77, HBA 5, HBD 1, PSA 102.81, QED 0.67
Compound (SMILES): CC(CCc1ccccc1)NS(=O)(=O)c1ccccc1Cl
InChIKey: BISZAKSDMWXECZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 323.85, ALogP 3.64, HBA 2, HBD 1, PSA 46.17, QED 0.88
Compound (SMILES): O=c1c2c3c(sc2nc2n1CCCCC2)CCC3
InChIKey: HLZWGJYXRXTJKN-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 260.36, ALogP 2.67, HBA 4, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): NC(=O)c1cc(S(=O)(=O)Nc2cccc(F)c2)co1
InChIKey: DFGKGKATJDSEOH-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 284.27, ALogP 1.32, HBA 4, HBD 2, PSA 102.4, QED 0.88
Compound (SMILES): O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccc(Br)o1
InChIKey: UBCWLUPKKJRPFH-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 369.65, ALogP 4.55, HBA 3, HBD 1, PSA 45.48, QED 0.86
Compound (SMILES): O=C(CSc1ncc(S(=O)(=O)c2ccccc2)c(O)n1)Nc1ccccc1Cl
InChIKey: JFUWDJIJFITURH-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 435.91, ALogP 3.4, HBA 7, HBD 2, PSA 109.25, QED 0.45
Compound (SMILES): CCOC(=O)c1sc2nc(CC(=O)OC)nc(NCCN3CCOCC3)c2c1C
InChIKey: HIGYJHHQUFMJPB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.51, ALogP 1.64, HBA 10, HBD 1, PSA 102.88, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc3c(-c4cccc(F)c4)nnn3c3ccccc23)cc1
InChIKey: MNTUYXXJPMNDHJ-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 462.51, ALogP 3.39, HBA 7, HBD 2, PSA 115.27, QED 0.4
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(CNC(=O)c3cccs3)o2)o1
InChIKey: UTXWWBZFNLNRDW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 379.42, ALogP 2.73, HBA 9, HBD 1, PSA 107.46, QED 0.49
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1CCCC(=O)NC(C)c1ccccc1
InChIKey: VBOQJDGMDZVLGP-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 316.36, ALogP 2.76, HBA 5, HBD 1, PSA 90.06, QED 0.63
Compound (SMILES): Cc1cc(C)cc(NC(=O)/C=C/c2ccc([N+](=O)[O-])s2)c1
InChIKey: IAIBLICIGSHEOL-HWKANZROSA-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 302.36, ALogP 3.93, HBA 4, HBD 1, PSA 72.24, QED 0.53
Compound (SMILES): O=C(C1=C[C@H](C2CC2)C[C@H](OCCCCO)O1)N1CCOCC1
InChIKey: BSVUUOAXCHCBPT-GOEBONIOSA-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 325.41, ALogP 1.29, HBA 5, HBD 1, PSA 68.23, QED 0.71
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cc2cc(OC)ccc2nc1O)N1CCc2ccccc21
InChIKey: KDJVJLPLLJKXDP-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 444.54, ALogP 4.23, HBA 8, HBD 1, PSA 89.19, QED 0.48
Compound (SMILES): Cc1cc(O)c(C2(O)C(=O)Nc3cc(Br)ccc32)cc1C
InChIKey: PRUMRORLNVGOFZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.2, ALogP 2.96, HBA 3, HBD 3, PSA 69.56, QED 0.74
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)o1
InChIKey: ZTQOJVOHGPVCBR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.52, ALogP 3.19, HBA 6, HBD 1, PSA 105.4, QED 0.68
Compound (SMILES): Cc1ccccc1OCCNC(=O)CNC(=O)c1ccccc1O
InChIKey: UEQASVPVOVLJHI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.37, ALogP 1.63, HBA 4, HBD 3, PSA 87.66, QED 0.67
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)N2CCCC2)nnc1-c1ccccc1
InChIKey: NLQFQVLZUSXPHJ-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 394.5, ALogP 3.66, HBA 6, HBD 0, PSA 60.25, QED 0.6
Compound (SMILES): COc1ccc(OC2C(=O)N(c3ccc(C)c(C)c3)C2c2ccc(OC)c(OC)c2)cc1
InChIKey: PEIZQMVJGVIQOG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.5, ALogP 4.86, HBA 5, HBD 0, PSA 57.23, QED 0.5
Compound (SMILES): CC(C)CNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(F)cc2F)cc1
InChIKey: WJZHVJKWQZXCFJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 398.43, ALogP 2.92, HBA 4, HBD 2, PSA 84.5, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)OCc1cncs1
InChIKey: DEQFNEZUYTWTQI-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 268.73, ALogP 3.55, HBA 4, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): CC(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2ccc(=O)oc2c1
InChIKey: FZUOSNNASUJLMW-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 333.34, ALogP 2.61, HBA 6, HBD 1, PSA 94.84, QED 0.53
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccc(Br)cc2)o1)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: BUZCWELQCJCKPT-QGOAFFKASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 460.33, ALogP 5.46, HBA 3, HBD 2, PSA 81.82, QED 0.3
Compound (SMILES): CC(=O)c1ccc(OCC(O)COc2ccc(C(C)=O)cc2)cc1
InChIKey: JLEZFEXCHDKALY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 328.36, ALogP 2.91, HBA 5, HBD 1, PSA 72.83, QED 0.75
Compound (SMILES): COc1cccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)c1OC
InChIKey: UCXZYSYHXNSSLT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 368.44, ALogP 2.28, HBA 7, HBD 1, PSA 91.82, QED 0.87
Compound (SMILES): CCNC(=O)NCCc1c[nH]c2ccc(Cl)cc12
InChIKey: FCXALUBHQLDVNP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 265.74, ALogP 2.68, HBA 1, HBD 3, PSA 56.92, QED 0.78
Compound (SMILES): O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1cccnc1
InChIKey: VMOUWTLLSIRJEP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.35, ALogP 3.88, HBA 6, HBD 1, PSA 80.91, QED 0.53
Compound (SMILES): COc1ccc(C(=O)NCc2c(CC(C)C)oc(C)c2C(=O)O)cc1
InChIKey: GBRCPEAJORKSSP-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 345.4, ALogP 3.42, HBA 4, HBD 2, PSA 88.77, QED 0.8
Compound (SMILES): CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCOc2ccccc2)CC1
InChIKey: ZGBHMFCSYZVGQJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 384.44, ALogP 0.25, HBA 8, HBD 1, PSA 88.39, QED 0.68
Compound (SMILES): CCOC(=O)C1C(=O)OC2(CCCCC2)C1C(=O)OCC
InChIKey: ILNXAWKNNQLIDU-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 298.33, ALogP 1.6, HBA 6, HBD 0, PSA 78.9, QED 0.45
Compound (SMILES): CCCCN(C(=O)c1cccc(C)c1)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIKey: LYUAJPYPPFRJBY-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 358.44, ALogP 2.28, HBA 5, HBD 2, PSA 101.19, QED 0.79
Compound (SMILES): CCOC(=O)C(NC(C)=O)(N1CCOCC1)C(F)(F)F
InChIKey: XYUOPOWSAKWWMC-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 298.26, ALogP 0.28, HBA 5, HBD 1, PSA 67.87, QED 0.75
Compound (SMILES): CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccccc2N2CCOCC2)c1
InChIKey: BQUHBUQTHYJVTN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 399.52, ALogP 3.44, HBA 5, HBD 2, PSA 62.83, QED 0.75
Compound (SMILES): COc1ccc(C(=O)OCC[N+]2(C)CCOCC2)cc1.[I-]
InChIKey: YREYRUWLAILOSQ-UHFFFAOYSA-M
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 280.34, ALogP 1.33, HBA 4, HBD 0, PSA 44.76, QED 0.6
Compound (SMILES): CC(Sc1nnc2ccccn12)C(=O)Nc1ccc2c(c1)OCO2
InChIKey: ZSMSWYGAHFUAEV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 342.38, ALogP 2.58, HBA 7, HBD 1, PSA 77.75, QED 0.73
Compound (SMILES): CC1CCCC(NCC(=O)Nc2ccc(C(N)=O)cc2)C1C
InChIKey: QGYCWXHMMROHGB-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 303.41, ALogP 2.14, HBA 3, HBD 3, PSA 84.22, QED 0.78
Compound (SMILES): Cl.c1ccc(CNc2nc(NCc3ccccc3)c3ccccc3n2)cc1
InChIKey: WAVZGILHWGSMTD-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: PUBCHEM_BIOASSAY: Dose response biochemical high throughput screening assay for inhibitors of the p97 ATPase. (Class of assay: confirmatory) [Related pubchem assays: 1481, 1517 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.43, ALogP 4.85, HBA 4, HBD 2, PSA 49.84, QED 0.53
Compound (SMILES): CCN(CC)C(=O)COc1cc(C)cc2oc(=O)c3c(c12)CCCC3
InChIKey: NWFVGLSUJKTNEJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 343.42, ALogP 3.23, HBA 4, HBD 0, PSA 59.75, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(-n2nnnc2SCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: PIWGFIRPIDLJSF-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 455.5, ALogP 1.29, HBA 9, HBD 1, PSA 126.46, QED 0.55
Compound (SMILES): CCOc1ccc(CCNc2nc3c(c(=O)n(C)c(=O)n3C)n2CC)cc1OCC
InChIKey: ZJPCTDRIGNPIEK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 415.49, ALogP 1.91, HBA 9, HBD 1, PSA 92.31, QED 0.57
Compound (SMILES): Cc1nc(-c2ccc(NC(=O)c3ccccc3)cc2)cs1
InChIKey: JNGXZFTYKGXDPW-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 8180 nM (pChEMBL 5.090000152587891)
Descriptors: MW 294.38, ALogP 4.37, HBA 3, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): O=C(NCc1ccco1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIKey: FGJIBAIBTSCNLH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.36, ALogP 3.11, HBA 5, HBD 1, PSA 88.62, QED 0.67
Compound (SMILES): CC(OC(=O)C1CCC1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIKey: QZXCIGFIBKLMMU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 366.39, ALogP 3.76, HBA 5, HBD 1, PSA 68.29, QED 0.82
Compound (SMILES): O=C(CN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1ccc(O)cc1C(=O)O
InChIKey: JUUAEHAKSHSTGH-NTUHNPAUSA-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 404.43, ALogP 2.52, HBA 7, HBD 3, PSA 120.08, QED 0.4
Compound (SMILES): COc1ccc(N2C(S)=C(C#N)C(=O)NC2c2ccco2)cc1
InChIKey: LBVCPVJJTNENHT-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 327.37, ALogP 2.59, HBA 6, HBD 2, PSA 78.5, QED 0.85
Compound (SMILES): NC(=NOC(=O)c1ccccc1F)c1nonc1N
InChIKey: FSLATCHICDGBRD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 265.2, ALogP 0.27, HBA 7, HBD 2, PSA 129.62, QED 0.35
Compound (SMILES): CCOc1ccc(CNC(=O)CCc2cn(C)c3ccccc23)cc1OC
InChIKey: ORQIEWGWGAETNC-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 366.46, ALogP 3.83, HBA 4, HBD 1, PSA 52.49, QED 0.66
Compound (SMILES): CCCCC(CC(C)O)c1nnc(S)n1-c1ccccc1
InChIKey: KLIVYBXUYVJJHP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 305.45, ALogP 3.6, HBA 5, HBD 2, PSA 50.94, QED 0.77
Compound (SMILES): CC(O)CNc1cnccn1
InChIKey: YZIKOHNWTJXHCB-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 153.18, ALogP 0.27, HBA 4, HBD 2, PSA 58.04, QED 0.65
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)NCc2ccccc2OC)c1C
InChIKey: JQRTVWGDPQQGNO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 330.38, ALogP 2.75, HBA 4, HBD 2, PSA 80.42, QED 0.8
Compound (SMILES): O=C(CNc1ccc2ccccc2c1)NNC1=NCCC1
InChIKey: APJLVPXFLCTIJX-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 282.35, ALogP 2.06, HBA 4, HBD 3, PSA 65.52, QED 0.76
Compound (SMILES): CN1/C(=C\C(S)=Nc2ccccc2)C(C)(C)c2ccccc21
InChIKey: PPYWMUJUBCIVKS-LGMDPLHJSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.45, ALogP 4.96, HBA 2, HBD 1, PSA 15.6, QED 0.47
Compound (SMILES): O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1cccc(F)c1)NCCc1ccccc1
InChIKey: XQHLNEDFIKNPHE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 454.53, ALogP 3.39, HBA 5, HBD 2, PSA 91.4, QED 0.49
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN(c2cc(O)nnc2-c2ccccc2)CC1
InChIKey: PZLLMDJZXGYYMI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 378.41, ALogP 2.95, HBA 5, HBD 1, PSA 69.56, QED 0.76