lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: IADFAFOPOQUPQF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 487.89, ALogP 4.22, HBA 7, HBD 2, PSA 102.05, QED 0.46
Compound (SMILES): O=C(/C(=C/Nc1ccc(Br)cc1)C(=O)C(F)(F)F)c1ccco1
InChIKey: VKBLDFOAOXETBU-FLIBITNWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.14, ALogP 4.35, HBA 4, HBD 1, PSA 59.31, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCCO1
InChIKey: IZJFTBAEMFDANC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 283.33, ALogP 3.6, HBA 3, HBD 1, PSA 47.56, QED 0.93
Compound (SMILES): O=C(NCCc1ccccc1)c1cccc(Br)c1
InChIKey: HMWLHGJHPSGMEB-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 304.19, ALogP 3.42, HBA 1, HBD 1, PSA 29.1, QED 0.92
Compound (SMILES): CCOc1cc(C=C(C#N)C#N)ccc1Oc1ccc([N+](=O)[O-])cn1
InChIKey: VCKYFYTVTZMHOD-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 336.31, ALogP 3.61, HBA 7, HBD 0, PSA 122.07, QED 0.45
Compound (SMILES): CCOC(=O)NCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIKey: QDGWLSKGZJEANN-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 264.28, ALogP 0.5, HBA 4, HBD 1, PSA 75.71, QED 0.59
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1c1ccncc1
InChIKey: YJRRAUYBGKRWRK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 240.26, ALogP 1.39, HBA 3, HBD 0, PSA 50.27, QED 0.55
Compound (SMILES): COc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1S(=O)(=O)N1CCCC1
InChIKey: HLIGXQLHCRBGRZ-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 400.46, ALogP 2.61, HBA 5, HBD 2, PSA 104.39, QED 0.69
Compound (SMILES): Nc1ccc2c(c1)OC1(CCCCC1)O2
InChIKey: ZGUHEEOHWIVGOA-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 205.26, ALogP 2.7, HBA 3, HBD 1, PSA 44.48, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1)N1CCCC2(CCN(C(=O)c3ccco3)CC2)C1
InChIKey: XCUXPMQNTCLPEE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.45, ALogP 3.83, HBA 3, HBD 1, PSA 65.79, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1C
InChIKey: ZBHIHTHPCYWFAI-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 473.55, ALogP 2, HBA 6, HBD 2, PSA 121.88, QED 0.57
Compound (SMILES): CCOC(=O)c1c(N2C(=O)C3CC(C)=C(C)CC3C2=O)sc(C)c1C
InChIKey: IKNZKDSAYXMKKQ-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 361.46, ALogP 3.78, HBA 5, HBD 0, PSA 63.68, QED 0.47
Compound (SMILES): CN(CCc1ccccn1)C(=O)CC1C(=O)NCCN1Cc1cccc(F)c1
InChIKey: CXGPUKRHVMKCPF-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 384.46, ALogP 1.61, HBA 4, HBD 1, PSA 65.54, QED 0.79
Compound (SMILES): CC(=O)c1ccccc1OC(=O)COc1ccc(Cl)cc1C
InChIKey: FEFQSVMGROHMQN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.76, ALogP 3.84, HBA 4, HBD 0, PSA 52.6, QED 0.48
Compound (SMILES): O=C(CSc1ncc(-c2ccc(F)cc2)n1Cc1ccco1)Nc1ccc2c(c1)OCO2
InChIKey: BXIFJVOWLWCIBY-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 451.48, ALogP 4.79, HBA 7, HBD 1, PSA 78.52, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)CC2C(=O)NC3CCCCC3N2C(=O)c2ccc(F)cc2)cc1
InChIKey: CVAXXIZYLRVQGF-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 439.49, ALogP 3.11, HBA 4, HBD 2, PSA 87.74, QED 0.75
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)N1CCN(CC(O)c2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: BYNCDQWTVLSINX-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 371.46, ALogP 1.6, HBA 5, HBD 1, PSA 84.64, QED 0.86
Compound (SMILES): O=C(O)[C@@H]1CCCN(S(=O)(=O)c2cccc3cccnc23)C1
InChIKey: JPKWLUMWMBWVLL-GFCCVEGCSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 320.37, ALogP 1.72, HBA 4, HBD 1, PSA 87.57, QED 0.93
Compound (SMILES): Cc1ccc(Nc2c([N+](=O)[O-])cc(C(=O)N3CC(=O)Nc4ccccc43)cc2[N+](=O)[O-])c(C)c1
InChIKey: XOVADVAXGGIXIU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 461.43, ALogP 4.46, HBA 7, HBD 2, PSA 147.72, QED 0.42
Compound (SMILES): CC(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(c1cccs1)N1CCCC1
InChIKey: NQILPIQPLYPTRC-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 374.47, ALogP 4, HBA 5, HBD 2, PSA 87.51, QED 0.59
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c(=O)n(C)c1=O
InChIKey: QWXALQQFVCXCNF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 484.92, ALogP 0.14, HBA 10, HBD 1, PSA 150.77, QED 0.45
Compound (SMILES): Cc1cccc(-n2c(S)nnc2-c2ccoc2C)c1
InChIKey: FOUOBJFPZCFJDV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 271.35, ALogP 3.43, HBA 5, HBD 1, PSA 43.85, QED 0.73
Compound (SMILES): COc1cc2ccccc2cc1C(=O)Nc1nc(C)c(C(C)=O)s1
InChIKey: VUDYKKWKNHZOCQ-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 340.4, ALogP 4.07, HBA 5, HBD 1, PSA 68.29, QED 0.73
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCCC(=O)N2CCN(c3ncccn3)CC2)cc1
InChIKey: LMPPXXUPUDUKQY-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 419.51, ALogP 0.89, HBA 7, HBD 1, PSA 104.73, QED 0.68
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(CC(=O)O)cc2)c1
InChIKey: YBEDOLCKIZVLTG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.31, ALogP 2.97, HBA 3, HBD 3, PSA 87.66, QED 0.79
Compound (SMILES): CCOc1cc(C2NC(=O)NC(C)=C2C(=O)OCC2CCCCC2)ccc1O
InChIKey: HYBGEWUQKRWTTP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 388.46, ALogP 3.54, HBA 5, HBD 3, PSA 96.89, QED 0.65
Compound (SMILES): Cc1nc(N)nc(S)c1CCC(=O)O
InChIKey: JJOFZKIXHUDVKL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 213.26, ALogP 0.67, HBA 5, HBD 3, PSA 89.1, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)NNC(=O)C3CC3)CC2)cc1Cl
InChIKey: XCFQZPPGJITIGG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 399.9, ALogP 1.61, HBA 4, HBD 2, PSA 95.58, QED 0.75
Compound (SMILES): Oc1nc2ccccc2nc1-c1c[nH]c2ccccc12
InChIKey: JBTOKKDMHISPBA-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 261.28, ALogP 3.48, HBA 3, HBD 2, PSA 61.8, QED 0.55
Compound (SMILES): Cn1nc(-c2ccc(N3CCCCC3)c(NC(=O)c3ccco3)c2)c2ccccc2c1=O
InChIKey: MLCDLCUZTDXWOD-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 428.49, ALogP 4.44, HBA 6, HBD 1, PSA 80.37, QED 0.52
Compound (SMILES): O=C(CSc1nnc(Cn2nnc(-c3ccccc3)n2)n1-c1ccccc1)Nc1ccc(F)cc1
InChIKey: IXRCZXGTPRWZAC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 486.54, ALogP 3.84, HBA 9, HBD 1, PSA 103.41, QED 0.33
Compound (SMILES): O=C(NC(c1ccccc1)c1c(O)ccc2ccccc12)c1ccccc1Cl
InChIKey: VCSPTDWYLJBNPY-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 387.87, ALogP 5.72, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): CCC(C)NC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ccccc4OC)CC3)c2c1=O
InChIKey: NRPIDVUUQLHQGA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 533.68, ALogP 2.2, HBA 9, HBD 1, PSA 113.84, QED 0.47
Compound (SMILES): COc1ccc(C(=O)N2CC3(C)C4CCC3(C)C2(C#N)C4)cc1OC
InChIKey: LPPVWMDNFLZLBE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 340.42, ALogP 3.25, HBA 4, HBD 0, PSA 62.56, QED 0.85
Compound (SMILES): COc1ccc(CCN=C(N)NS(=O)(=O)c2cccs2)cc1OC
InChIKey: FPDMRJZACKFKTP-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 369.47, ALogP 1.6, HBA 6, HBD 2, PSA 103.01, QED 0.57
Compound (SMILES): CCCCc1nc2ccccc2c(C(=O)O)c1C
InChIKey: AWGDXIMSCLMKBZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 243.31, ALogP 3.58, HBA 2, HBD 1, PSA 50.19, QED 0.89
Compound (SMILES): O=S(=O)(c1ccc(-c2nnc(S)o2)cc1)N1CCCCC1
InChIKey: VLORFMFXTLCQOY-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 325.42, ALogP 2.2, HBA 6, HBD 1, PSA 76.3, QED 0.88
Compound (SMILES): O=C(NC(C(Cl)Cl)N1CCOCC1)c1ccccc1
InChIKey: MKJKVBNEMGZKAD-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 303.19, ALogP 1.88, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): CCCCSc1nc(O)c2c(n1)CCC2
InChIKey: SDQFKDFGDPUANU-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to identify inhibitors of Matrix Metalloprotease-13 (MMP-13). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1931, AID570, AID734, AID735, AID769] Panel member name: MMP-8 [IC50 Assay]
Measurement: IC50 > 39840 nM (pChEMBL 4.400000095367432)
Descriptors: MW 224.33, ALogP 2.56, HBA 4, HBD 1, PSA 46.01, QED 0.48
Compound (SMILES): NC(=O)N(CCC(=O)O)c1ccccc1
InChIKey: FFQLMOLDTSZBCK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 208.22, ALogP 1.05, HBA 2, HBD 2, PSA 83.63, QED 0.78
Compound (SMILES): CCCCSc1nc2c(cnn2-c2ccccc2)c(=O)n1N
InChIKey: HCSOTTKPZBOGLQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.4, ALogP 2.19, HBA 7, HBD 1, PSA 78.73, QED 0.34
Compound (SMILES): Cc1ccc(CN(C)C(=O)COC(=O)C2CC3CCCC(C2)C3=O)c(C)c1
InChIKey: BTPMNKKGWKFXDU-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 371.48, ALogP 3.2, HBA 4, HBD 0, PSA 63.68, QED 0.75
Compound (SMILES): Cc1nnc(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)s1
InChIKey: YKZWIEYSZCRRJU-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 331.35, ALogP 2.28, HBA 7, HBD 1, PSA 94.32, QED 0.74
Compound (SMILES): COc1ccccc1CN(Cc1nc(O)c2ccccc2n1)C(=O)Nc1ccccc1
InChIKey: CGGXLKOBUDLYMC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.47, ALogP 4.58, HBA 5, HBD 2, PSA 87.58, QED 0.48
Compound (SMILES): CC(C)CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(c4cccc(Oc5ccccc5)c4)C(=O)[C@H]3CC[C@@H]12
InChIKey: SZZJXBASWOBABK-ATHFUHPSSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 492.57, ALogP 3.76, HBA 7, HBD 2, PSA 108.66, QED 0.47
Compound (SMILES): COc1ccc(C(=O)Cn2c(=O)c(-c3cc(C)ccc3NC(C)=O)nc3ccccc32)cc1
InChIKey: CDJCZVXCQDJALK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 441.49, ALogP 4.22, HBA 6, HBD 1, PSA 90.29, QED 0.45
Compound (SMILES): O=C(OC(C(=O)NC1CCCCC1)c1ccccn1)c1cccs1
InChIKey: UVTZJOSSSZHSFN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.44, ALogP 3.49, HBA 5, HBD 1, PSA 68.29, QED 0.84
Compound (SMILES): Cc1ccc(-c2c(C#N)c(S)nc3c2CCCC3)o1
InChIKey: FQUJEOMGLGTDIW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 270.36, ALogP 3.69, HBA 4, HBD 1, PSA 49.82, QED 0.8
Compound (SMILES): O=C(Nc1ccc(Br)cn1)C1CCCN1S(=O)(=O)c1ccccc1
InChIKey: FCJPENHGBFGEKU-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 410.29, ALogP 2.64, HBA 4, HBD 1, PSA 79.37, QED 0.84
Compound (SMILES): Nc1cccc(OCc2nc(N)nc(N)c2-c2ccc(Cl)cc2)c1
InChIKey: VENIPBHVOLIRGW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 341.8, ALogP 3.12, HBA 6, HBD 3, PSA 113.07, QED 0.63
Compound (SMILES): COc1ccc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(N3CCCCC3)o2)cc1
InChIKey: MFYICHLFVIPZGF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 412.51, ALogP 4.48, HBA 6, HBD 0, PSA 72.64, QED 0.62
Compound (SMILES): Cc1ccc(-c2c(C)sc(NC(=O)C3C4CCC(O4)C3C(=O)O)c2C(=O)OC(C)C)cc1
InChIKey: IMDMMHSHFQTNPS-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening assay (M1AAP inhibitors).)]
Measurement: IC50 > 73456 nM (pChEMBL 4.133999824523926)
Descriptors: MW 457.55, ALogP 4.41, HBA 6, HBD 2, PSA 101.93, QED 0.62
Compound (SMILES): O=C(Nc1ccnc(-c2cccnc2)n1)c1cccc(Cl)c1Cl
InChIKey: DHSKQXVQBJNEDH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 345.19, ALogP 4.1, HBA 4, HBD 1, PSA 67.77, QED 0.78
Compound (SMILES): COc1ccc(-c2nc3scc(CCNS(=O)(=O)c4ccc(C)cc4)n3n2)cc1
InChIKey: QRXVQYVUYIEOSV-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 428.54, ALogP 3.3, HBA 7, HBD 1, PSA 85.59, QED 0.49
Compound (SMILES): O=C(c1ccncc1)N1CCC[C@@]2(CCN(c3ccccn3)C2)C1
InChIKey: YIKSKSKJSPXAKN-IBGZPJMESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 322.41, ALogP 2.61, HBA 4, HBD 0, PSA 49.33, QED 0.85
Compound (SMILES): COc1ccc(C(CNC(=O)c2ccco2)N2CCCCC2)cc1
InChIKey: MOYBXWQGYPIVPR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.41, ALogP 3.25, HBA 4, HBD 1, PSA 54.71, QED 0.88
Compound (SMILES): O=c1oc2ccccc2c(N2CCCCC2)c1CN1CCCC1
InChIKey: PPBJWIWNHCYDBJ-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 312.41, ALogP 3.38, HBA 4, HBD 0, PSA 36.69, QED 0.81
Compound (SMILES): COc1ccc(OC(=O)Cc2cccc3ccccc23)cc1
InChIKey: XEEIHSHMAPNMEY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.33, ALogP 4, HBA 3, HBD 0, PSA 35.53, QED 0.54
Compound (SMILES): CCOc1ccc(NC(S)=Nc2ccccc2C2(C)CC2)cc1
InChIKey: PLFBGNURODFHKR-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 326.47, ALogP 5.17, HBA 2, HBD 2, PSA 33.62, QED 0.45
Compound (SMILES): O=C(Nc1ncc(Cc2ccc(Cl)cc2Cl)s1)c1ccc([N+](=O)[O-])cc1
InChIKey: UOYZSRHHOJICOD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 408.27, ALogP 5.2, HBA 5, HBD 1, PSA 85.13, QED 0.46
Compound (SMILES): COc1cccc(Nc2nc(C)cc(C)c2C#N)c1
InChIKey: KLXFUSPPQJNBJT-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 253.31, ALogP 3.32, HBA 4, HBD 1, PSA 57.94, QED 0.91
Compound (SMILES): COc1cccc(-c2nc3n(n2)C(c2cccs2)C(C(=O)Nc2cccnc2)=C(C)N3)c1
InChIKey: WBPDXWPQNAKMID-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 444.52, ALogP 4.34, HBA 8, HBD 2, PSA 93.96, QED 0.48
Compound (SMILES): CCc1cc2c(=O)n3c(nc2s1)-c1[nH]c2ccc(OC)cc2c1CC3
InChIKey: WHWPYHHVMOJZSV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 351.43, ALogP 3.73, HBA 5, HBD 1, PSA 59.91, QED 0.6
Compound (SMILES): COc1ccc(OC)c(CNc2ccc(F)c(Cl)c2)c1
InChIKey: UNTPRLQUSWFZKY-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 295.74, ALogP 4.11, HBA 3, HBD 1, PSA 30.49, QED 0.9
Compound (SMILES): CC(Sc1ccccc1)C(=O)NN=C1CCCCCCC1
InChIKey: JQCNEBGMKRFZSC-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 304.46, ALogP 4.38, HBA 3, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): COC(=O)c1cc2sc(C)cc2n1Cc1cccc(OC)c1
InChIKey: JQDZBBHZGVEDBS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.39, ALogP 3.85, HBA 5, HBD 0, PSA 40.46, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)NCCCCCNC(=O)OC(C)(C)C
InChIKey: KCVHFGFPHUIUFI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 453.54, ALogP 1.91, HBA 7, HBD 4, PSA 151.51, QED 0.31
Compound (SMILES): COc1ccccc1-c1nnc(-c2ccc(N3CCOCC3)cc2)o1
InChIKey: GMWPCVYUMMCNBX-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 337.38, ALogP 3.25, HBA 6, HBD 0, PSA 60.62, QED 0.73
Compound (SMILES): CCOc1ccccc1Nc1nc(-c2ccc(C)cc2)c(CC(=O)O)s1
InChIKey: RSVBLIVEUYZEGE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 368.46, ALogP 4.89, HBA 5, HBD 2, PSA 71.45, QED 0.62
Compound (SMILES): Cc1oc2cc3c(C(=O)OCCN(C)C)c(C)oc3cc2c1C(=O)OCCN(C)C
InChIKey: WXQUZMCQBBNKNQ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: In vitro luciferase assay using purified luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1299, 1270, 1295, 1375, 1287, 1281, 1293, 1291, 1289, 1280, 465, 1364, 1282, 1372, 1365, 1370, 1367, 1366, 1266, 1373, 1292, 1290, 1302, 1371, 1283, 1271, 1294, 1374, 1368, 1369 ]
Measurement: EC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 416.47, ALogP 3.23, HBA 8, HBD 0, PSA 85.36, QED 0.52
Compound (SMILES): O=C1CN(C(=O)c2ccco2)c2ccccc2N1
InChIKey: MHLBWXVMZIFVDJ-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 242.23, ALogP 1.88, HBA 3, HBD 1, PSA 62.55, QED 0.83
Compound (SMILES): Cc1nn(C)cc1/C=C1\SC(=S)NC1=O
InChIKey: ULVTXBTWQJOCEQ-CLTKARDFSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 239.32, ALogP 1.22, HBA 5, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): Cn1c(=O)n(C)c2cc(NC(=O)CCc3ccccc3)c(Br)cc21
InChIKey: RXKJIZQDYNKMMM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 388.27, ALogP 3.21, HBA 4, HBD 1, PSA 56.03, QED 0.75
Compound (SMILES): CCOc1ccc(C2CC(c3cccc(C)c3)n3ncnc3N2)cc1
InChIKey: OKCWYSCYQJCNJK-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 334.42, ALogP 4.13, HBA 5, HBD 1, PSA 51.97, QED 0.78
Compound (SMILES): CNC(=O)c1ccccc1-c1ccccc1
InChIKey: UERSZVOVPLBEHC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 211.26, ALogP 2.71, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): Cc1cc(C)n(-c2cccc(F)n2)n1
InChIKey: NMKINQOWTXJIJH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 191.21, ALogP 2.02, HBA 3, HBD 0, PSA 30.71, QED 0.65
Compound (SMILES): CC(=O)O.CC1(C)CC2=NC3=C(C(=O)c4ccccc43)C(c3cc([N+](=O)[O-])ccc3O)C2=C(O)C1
InChIKey: JOIWSFUSQASDCU-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 416.43, ALogP 5.08, HBA 6, HBD 2, PSA 113.03, QED 0.52
Compound (SMILES): CCCC(=O)c1ccc(N2CCN(C(=O)c3cccs3)CC2)c(F)c1
InChIKey: KTKFNKYPXUNPAF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.45, ALogP 3.83, HBA 4, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): CN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1
InChIKey: JOOITGNDMHFLJI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 309.41, ALogP 3.46, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): O=C1CCCC(=O)C1=CNc1ccc2c(c1)oc1ccccc12
InChIKey: DDQOTUMBOPSADG-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 305.33, ALogP 4.2, HBA 4, HBD 1, PSA 59.31, QED 0.57
Compound (SMILES): CCCn1nnnc1NCc1cc(Br)ccc1OC
InChIKey: LVCDFUCXLHVNOK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.2, ALogP 2.47, HBA 6, HBD 1, PSA 64.86, QED 0.88
Compound (SMILES): Cc1cc(C)c(C#N)c(SC(C(=O)NC(C)(C)C)c2ccccc2)n1
InChIKey: APNBLXDNDSYERW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 353.49, ALogP 4.32, HBA 4, HBD 1, PSA 65.78, QED 0.83
Compound (SMILES): Cn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2cc([N+](=O)[O-])ccc21
InChIKey: MCXBLUSSHZTCQK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 369.38, ALogP 2.03, HBA 7, HBD 0, PSA 97.65, QED 0.52
Compound (SMILES): CCCNC(=O)c1c(N)n(-c2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc12
InChIKey: DSJAGVSHOZQFHI-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 424.49, ALogP 1.94, HBA 7, HBD 3, PSA 145.99, QED 0.45
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC1
InChIKey: JNGLBLSPPNTXIK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 478.47, ALogP 4.14, HBA 5, HBD 1, PSA 84.94, QED 0.61
Compound (SMILES): COc1cc(C=O)ccc1Oc1nc(Nc2ccc(F)cc2F)nc(N2CCOCC2)n1
InChIKey: DNLSRGGOYZCMPO-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 443.41, ALogP 3.34, HBA 9, HBD 1, PSA 98.7, QED 0.55
Compound (SMILES): C=CCN(CC=C)C(S)=NCCc1ccc(OC)c(OC)c1
InChIKey: ZFLNCCJKAZMITA-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 320.46, ALogP 3.21, HBA 3, HBD 1, PSA 34.06, QED 0.33
Compound (SMILES): CCOc1ccc(NC(=O)CN(C)C(=O)/C=C/c2ccco2)cc1OCC
InChIKey: ISSYGJMJPQUHAX-PKNBQFBNSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 372.42, ALogP 3.19, HBA 5, HBD 1, PSA 81.01, QED 0.68
Compound (SMILES): N#Cc1ccccc1OCC(=O)NC(=O)NCc1ccccc1
InChIKey: YQQWXAPUADYGKP-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 309.32, ALogP 1.96, HBA 4, HBD 2, PSA 91.22, QED 0.88
Compound (SMILES): CN1C2C=C3C(C#N)=C(N)C(C#N)(C#N)[C@@H](c4cccc(F)c4)[C@@H]3C1CC2
InChIKey: HSQSGIPRWNRTCY-OTQHQDGKSA-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 359.41, ALogP 2.71, HBA 5, HBD 1, PSA 100.63, QED 0.83
Compound (SMILES): Nc1c(-c2cccc(Cl)c2)cnn1-c1cccc([N+](=O)[O-])c1
InChIKey: QGIUUMVDZYYMJV-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 314.73, ALogP 3.68, HBA 5, HBD 1, PSA 86.98, QED 0.59
Compound (SMILES): CC12CCC(=O)N1C(C(=O)NCCN1C(=O)S/C(=C\c3ccc(F)cc3)C1=O)CS2
InChIKey: PFCKDYSBOWKATG-GDNBJRDFSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 449.53, ALogP 2.43, HBA 6, HBD 1, PSA 86.79, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1C
InChIKey: VSMZBPALOAPLPR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 476.49, ALogP 5.15, HBA 7, HBD 1, PSA 124.84, QED 0.19
Compound (SMILES): Cc1cc(F)ccc1NC(=O)C1CCCO1
InChIKey: COCMGWXMPOATMA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 223.25, ALogP 2.25, HBA 2, HBD 1, PSA 38.33, QED 0.83