lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC(=S)Nc1ccccc1C(=O)O)c1ccc2ccccc2c1
InChIKey: PZUXRAANMXMLMS-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 350.4, ALogP 3.66, HBA 3, HBD 3, PSA 78.43, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccn1
InChIKey: OCASUXMZXMNYOT-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 361.42, ALogP 1.66, HBA 5, HBD 1, PSA 88.6, QED 0.89
Compound (SMILES): COc1cc(C(=O)NC(=S)NNC(=O)[C@H]2C[C@@H]2c2ccccc2)cc(OC)c1OC
InChIKey: QHSOQFZJNNJVSY-CABCVRRESA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 429.5, ALogP 2.15, HBA 6, HBD 3, PSA 97.92, QED 0.48
Compound (SMILES): Nc1c(C(=O)c2ccccc2)sc2c1c(=O)[nH]c(=O)n2-c1ccccc1
InChIKey: CXGZRZISPSXHBJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 363.4, ALogP 2.55, HBA 6, HBD 2, PSA 97.95, QED 0.55
Compound (SMILES): COc1ccccc1Nc1cc(C)nc2c(C)ccc([N+](=O)[O-])c12
InChIKey: RLYYWQRPIFPDNT-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 323.35, ALogP 4.51, HBA 5, HBD 1, PSA 77.29, QED 0.56
Compound (SMILES): O=c1c2cnn(-c3ccccc3)c2nc(-c2cccs2)n1-c1cccc(Cl)c1
InChIKey: KRJXVXQUSNDVBO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 404.88, ALogP 4.95, HBA 6, HBD 0, PSA 52.71, QED 0.43
Compound (SMILES): CCCCn1cnc2c1c(=O)n(CC(=O)c1cc(C)n(C)c1C)c(=O)n2CC(C)C
InChIKey: ZSAPLABNWADMNE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 413.52, ALogP 2.65, HBA 8, HBD 0, PSA 83.82, QED 0.53
Compound (SMILES): COc1ccccc1NC(=O)NCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: OVYALIXIJIXEDH-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.93, ALogP 3.68, HBA 4, HBD 2, PSA 56.84, QED 0.69
Compound (SMILES): Cn1c(=O)c2ncn(CC(=O)NCCOCc3ccccc3Cl)c2n(C)c1=O
InChIKey: IKCVSILLQHIWFM-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 405.84, ALogP 0.42, HBA 8, HBD 1, PSA 100.15, QED 0.57
Compound (SMILES): COc1cc(NC(=O)CSc2ccc3c(c2)OCCO3)cc(OC)c1OC
InChIKey: BXARYLGSIDAVCF-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 391.45, ALogP 3.21, HBA 7, HBD 1, PSA 75.25, QED 0.73
Compound (SMILES): CC(CCc1ccccc1)NC(=O)/C=C/c1ccc(F)cc1
InChIKey: AOJXFYJOWQBGRS-SDNWHVSQSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 297.37, ALogP 3.98, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): Cc1nc2cc(-c3sccc3-n3cccc3)nn2c(C)c1C
InChIKey: XNVVFUCGFZVYPO-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 308.41, ALogP 4.17, HBA 5, HBD 0, PSA 35.12, QED 0.56
Compound (SMILES): O=C(NCCN1CCOCC1)c1sc2ccccc2c1Cl
InChIKey: HINASDBVONOQNS-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 324.83, ALogP 2.62, HBA 4, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): N#C/C(=C\c1c[nH]c2ccccc12)C(=O)NCC1CCCO1
InChIKey: DMWZRMMVJNXHPH-XYOKQWHBSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 5690 nM (pChEMBL 5.25)
Descriptors: MW 295.34, ALogP 2.37, HBA 3, HBD 2, PSA 77.91, QED 0.67
Compound (SMILES): COc1cc(C)c(/C=C(\C#N)C(=O)Nc2ccc(C)cc2)cc1C(C)C
InChIKey: GMYWIHFEONATAT-WOJGMQOQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.45, ALogP 4.98, HBA 3, HBD 1, PSA 62.12, QED 0.61
Compound (SMILES): CCOC(=O)C1=C(SCC)c2cc3c(n2C1=O)CCCC3
InChIKey: CPSOMWZCOOZHJZ-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 305.4, ALogP 3.05, HBA 5, HBD 0, PSA 48.3, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C3CCCCCCC3)CC2)cc1
InChIKey: NFIBNKWCZHPUKV-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 366.53, ALogP 3.11, HBA 4, HBD 0, PSA 49.85, QED 0.82
Compound (SMILES): COc1cc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)cc(OC)c1OC
InChIKey: RAJJMJDIKLMNLV-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.54, ALogP 3.05, HBA 7, HBD 1, PSA 107.06, QED 0.56
Compound (SMILES): CCOC(=O)C1=NN(c2ccc(Cl)cc2)C(=O)C1
InChIKey: SZQLUXCXCLAPLL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 266.68, ALogP 2, HBA 4, HBD 0, PSA 58.97, QED 0.79
Compound (SMILES): Oc1nc2cc3c(cc2cc1C(c1nnnn1Cc1ccccc1)N1CCCCCC1)OCCO3
InChIKey: LLYNHRNCFLHUEF-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 472.55, ALogP 3.71, HBA 9, HBD 1, PSA 98.42, QED 0.47
Compound (SMILES): O=C(c1noc2c1CCCC2)N1CCCCC1
InChIKey: JQNGOCXIBYPCND-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 234.3, ALogP 2.18, HBA 3, HBD 0, PSA 46.34, QED 0.75
Compound (SMILES): CCOc1ccc(CCNC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)cc1OCC
InChIKey: FDOHUPCTFAKSOY-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 485.61, ALogP 2.83, HBA 9, HBD 1, PSA 98.06, QED 0.5
Compound (SMILES): COC(=O)c1onc(-c2ccccc2)c1C(=O)OC
InChIKey: BMFIBMLGDMNPHC-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 261.23, ALogP 1.91, HBA 6, HBD 0, PSA 78.63, QED 0.79
Compound (SMILES): O=C(CCl)Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12
InChIKey: NLAXRURSGKELRW-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 386.79, ALogP 3.63, HBA 5, HBD 2, PSA 89.8, QED 0.67
Compound (SMILES): CNC(=O)c1ccc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)cc1
InChIKey: BQFPVWUSCCHHBF-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Mixed-type inhibition of human kallikrein7 using Suc-Leu-Leu-Val-Tyr-AMC as substrate assessed as enzyme-inhibitor complex after 15 to 60 mins by Lineweaver-Burk/Eadie-Hofstee plot analysis
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 370.41, ALogP 4.11, HBA 5, HBD 3, PSA 87.14, QED 0.5
Compound (SMILES): O=C(O)CCn1nnc(-c2cccs2)n1
InChIKey: UBGOQEXESGPHGP-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 224.25, ALogP 0.88, HBA 6, HBD 1, PSA 80.9, QED 0.83
Compound (SMILES): CC(C)(C)c1ccc(Cn2nnc3c(O)nc(C4CCN(C(=O)Cc5cccs5)CC4)nc32)cc1
InChIKey: KCEILGTWUOGPMP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 490.63, ALogP 4.28, HBA 8, HBD 1, PSA 97.03, QED 0.45
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc3ccccc3n2)ccc1Cl
InChIKey: WFDINLZPXIDWEO-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 467.93, ALogP 4.95, HBA 5, HBD 2, PSA 97.39, QED 0.42
Compound (SMILES): CC(=O)N(Cc1ccccc1)c1ccccc1C(=O)O
InChIKey: JOMIBSXPZITYFA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 269.3, ALogP 2.94, HBA 2, HBD 1, PSA 57.61, QED 0.93
Compound (SMILES): COc1ccccc1C1=NC(c2ccc(C)cc2)N=C1C
InChIKey: VLZXHIOAOFAPFB-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 278.36, ALogP 3.97, HBA 3, HBD 0, PSA 33.95, QED 0.84
Compound (SMILES): O=C(Nc1cccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c1)c1ccc(-c2ccccc2)cc1
InChIKey: RUUIIXBPIYJULM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 453.45, ALogP 5.79, HBA 4, HBD 3, PSA 112.93, QED 0.33
Compound (SMILES): O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccco1
InChIKey: SJZWUWWZMGFKEI-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 285.25, ALogP 1.73, HBA 5, HBD 0, PSA 76.82, QED 0.63
Compound (SMILES): Fc1ccccc1-c1nc(-c2ccc(Br)o2)no1
InChIKey: XVPMGLODKHSQKU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 309.09, ALogP 3.9, HBA 4, HBD 0, PSA 52.06, QED 0.72
Compound (SMILES): Clc1ccc2nc(-c3ccc(Br)s3)cn2c1
InChIKey: CFGPYJKNIUPURR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.61, ALogP 4.48, HBA 3, HBD 0, PSA 17.3, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)N2c3ccccc3N(Cc3ccccc3)C(=O)C2(C)C)cc1
InChIKey: VIESHXSFIHQWQM-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 384.48, ALogP 4.97, HBA 2, HBD 0, PSA 40.62, QED 0.64
Compound (SMILES): O=C(Nc1nccs1)c1ccc(COc2ccc(Cl)cc2)o1
InChIKey: QWULGXCWMWRCLT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.78, ALogP 4.22, HBA 5, HBD 1, PSA 64.36, QED 0.76
Compound (SMILES): COc1ccc(-c2nc(CSCC(=O)N3CCc4ccccc4C3)c(C)o2)cc1OC
InChIKey: PFMXFXDYJRSIOI-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 438.55, ALogP 4.49, HBA 6, HBD 0, PSA 64.8, QED 0.54
Compound (SMILES): COc1ccc(F)cc1CN1CCN(c2cc(C)nc3c4c(C)cc(C)nc4nn23)CC1
InChIKey: GFZHYQKRYWZHJJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 434.52, ALogP 3.67, HBA 7, HBD 0, PSA 58.79, QED 0.49
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2N2CCCCC2)n1C
InChIKey: CYJXRSCVTOFNTO-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 411.53, ALogP 4.1, HBA 7, HBD 1, PSA 76.19, QED 0.62
Compound (SMILES): O=C(Cn1cnc([N+](=O)[O-])n1)NCc1ccccc1
InChIKey: UDRJLOXZZHKSFX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 261.24, ALogP 0.5, HBA 6, HBD 1, PSA 102.95, QED 0.62
Compound (SMILES): O=C(NCC1CCCO1)C1CC(=O)N(C2CCCCCC2)C1
InChIKey: OHHIWAFPLYEMDV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 308.42, ALogP 1.85, HBA 3, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): O=C(N1CCOCCOc2ccccc2OCCOCC1)C(F)(F)F
InChIKey: HIFANQULVAUTPE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.33, ALogP 1.88, HBA 5, HBD 0, PSA 57.23, QED 0.7
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1
InChIKey: IYMSJSMMYJKPLP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 473.6, ALogP 1.2, HBA 7, HBD 1, PSA 113.09, QED 0.65
Compound (SMILES): Cc1cccc(NC(=O)CS(=O)(=O)c2cn(C)c3ccccc23)c1C
InChIKey: QXELJXIXMVSMRD-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 356.45, ALogP 3.21, HBA 4, HBD 1, PSA 68.17, QED 0.78
Compound (SMILES): CCOc1ccc2oc(C(=O)N3CCN(Cc4ccccc4)CC3)c(C)c2c1
InChIKey: BWJVBCFRGTZSFI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.47, ALogP 4.1, HBA 4, HBD 0, PSA 45.92, QED 0.67
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccc3c(c2)OCO3)c1
InChIKey: KUHZWBIJNLPUBL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 448.5, ALogP 4.08, HBA 7, HBD 2, PSA 102.44, QED 0.46
Compound (SMILES): CCC(C)c1ccccc1OCCCN(C)Cc1ccccc1
InChIKey: VKZUXKFTDPLPAS-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 311.47, ALogP 5.1, HBA 2, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): CC(C)CCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2scc(-c3cccs3)c2c1=O
InChIKey: ZPGMRKJAQXFARY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 524.69, ALogP 5.31, HBA 8, HBD 1, PSA 84.3, QED 0.26
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1N1CCN(c2ccccc2)CC1
InChIKey: QTEQGCVJXJVIAE-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 415.39, ALogP 3.21, HBA 6, HBD 0, PSA 83.76, QED 0.56
Compound (SMILES): Cc1cccc(C(=N)NOC(=O)c2ccoc2C)c1
InChIKey: CFUCNBMJRQFELZ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 258.28, ALogP 2.58, HBA 4, HBD 2, PSA 75.32, QED 0.49
Compound (SMILES): Cc1ccc2nc(O)c(CN(c3cccc(C)c3C)S(=O)(=O)c3ccccc3)cc2c1
InChIKey: YDMFMPWYCNSSHG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 432.55, ALogP 5.26, HBA 4, HBD 1, PSA 70.5, QED 0.47
Compound (SMILES): CN(C)c1cc(N)c2ccccc2n1.O=C(O)c1cc(=O)[nH]c(=O)[nH]1
InChIKey: NPJINYMKGKRLGU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 187.25, ALogP 1.88, HBA 3, HBD 1, PSA 42.15, QED 0.74
Compound (SMILES): COC(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3
InChIKey: OAHFVOHJAPTOMZ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 302.31, ALogP 2.1, HBA 7, HBD 0, PSA 81.44, QED 0.63
Compound (SMILES): Cc1ccc(N(C)C)cc1
InChIKey: GYVGXEWAOAAJEU-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 135.21, ALogP 2.06, HBA 1, HBD 0, PSA 3.24, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIKey: IDHRCLPDDUBYEW-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 364.37, ALogP 4.22, HBA 2, HBD 2, PSA 52.57, QED 0.84
Compound (SMILES): CCOC(=O)C(C)Sc1nc(-c2ccccc2)nc2ccccc12
InChIKey: QKVPTJMGYXIZKW-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 338.43, ALogP 4.34, HBA 5, HBD 0, PSA 52.08, QED 0.39
Compound (SMILES): CCN(CC1CCCO1)C(=O)C1CCN(C2CCN(Cc3ccccc3C)CC2)CC1
InChIKey: CANMKGVRDHBYSB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.63, ALogP 3.7, HBA 4, HBD 0, PSA 36.02, QED 0.66
Compound (SMILES): O=C(COC(=O)c1cccnc1Cl)c1ccc(F)cc1
InChIKey: UCAQMCXKPORMFI-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 293.68, ALogP 2.91, HBA 4, HBD 0, PSA 56.26, QED 0.49
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCCN4CCOCC4)c(=N)n(CCCN4CCOCC4)c3nc12
InChIKey: OGSLNTFMYHJYMI-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 509.61, ALogP 0.22, HBA 10, HBD 2, PSA 117.19, QED 0.42
Compound (SMILES): Nc1cc(Cl)ccc1C(=O)OCC(=O)NC(=O)NCc1ccccc1
InChIKey: SUPOPAJBYFZIGO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.79, ALogP 2.11, HBA 5, HBD 3, PSA 110.52, QED 0.56
Compound (SMILES): O=C(Cn1nnc2ccccc2c1=O)Nc1ccc2c(c1)CCC2
InChIKey: QQQJTLGSGFEOFE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.35, ALogP 1.92, HBA 5, HBD 1, PSA 76.88, QED 0.8
Compound (SMILES): NC(=O)CC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(NCCc2ccccc2F)c([N+](=O)[O-])c1
InChIKey: KHMNCBCKCFATAN-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 498.94, ALogP 4.32, HBA 5, HBD 3, PSA 127.36, QED 0.27
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C)cc2C(=O)c2ccccc2)c(OC)c1
InChIKey: BYEKBHWYRQJHNT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 375.42, ALogP 4.5, HBA 4, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): CCOc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: CFVMIJWFWKICMM-RQZCQDPDSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 461.48, ALogP 4.53, HBA 9, HBD 0, PSA 125.05, QED 0.25
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc3c(c2)C(=O)NC3=O)c1
InChIKey: IWTQPRWKWZGMQY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Inhibition of Human GSK3 beta Activity Measured in Biochemical System Using Microfluidics - 2046-10_Inhibitor_Dose_DryPowder_Activity_Set2. (Class of assay: confirmatory) 
Measurement: AC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 310.31, ALogP 1.9, HBA 4, HBD 2, PSA 84.5, QED 0.84
Compound (SMILES): CCOC(=O)C(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1
InChIKey: ZEBFSERODZWJIQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 422.89, ALogP 2.17, HBA 8, HBD 1, PSA 98.98, QED 0.48
Compound (SMILES): CC1(C)Cc2c(ccc3ccccc23)C2=C(C(=O)N3CCCC3)C(=O)C(=O)N21
InChIKey: RXGBUQBDVWZDMM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1263, 920, 862, 1303, 1310 ]
Measurement: IC50 = 13330 nM (pChEMBL 4.880000114440918)
Descriptors: MW 374.44, ALogP 2.92, HBA 3, HBD 0, PSA 57.69, QED 0.57
Compound (SMILES): CC(C)N=C(NC#N)SCc1ccc(Br)cc1
InChIKey: GGOSFVJZLMOKOI-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 312.24, ALogP 3.52, HBA 3, HBD 1, PSA 48.18, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\C=C\c2ccccc2)C(=O)NCc2ccco2)cc1
InChIKey: VZVSMDNIXJOMNE-GUMUIFIISA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.45, ALogP 4.23, HBA 3, HBD 2, PSA 71.34, QED 0.47
Compound (SMILES): COc1ccc(CCNc2ccc([N+](=O)[O-])cn2)cc1
InChIKey: SDWRIGXVPZQCQN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 273.29, ALogP 2.65, HBA 5, HBD 1, PSA 77.29, QED 0.65
Compound (SMILES): Cc1c(C)n(CCO)c2ncnc(Nc3ccc(F)cc3)c12
InChIKey: IRCGXVCHEBEFQR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.34, ALogP 2.92, HBA 5, HBD 2, PSA 62.97, QED 0.78
Compound (SMILES): CCN(CC)C(=O)CC1(c2ccccc2OC)CCOC(C(C)C)C1
InChIKey: KAOXPSMRKDCCFS-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 347.5, ALogP 4.03, HBA 3, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): O=C(O)CCc1ccc(-c2cccs2)n1-c1ccc(C(=O)O)cc1
InChIKey: RISAHTSTFIWXOL-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 341.39, ALogP 3.92, HBA 4, HBD 2, PSA 79.53, QED 0.71
Compound (SMILES): CCc1ccc(-c2nc(C[S+]([O-])CC(=O)NCCN3CCCCCC3)c(C)o2)cc1
InChIKey: QZDNACUTXRZZHL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 431.6, ALogP 3.45, HBA 5, HBD 1, PSA 81.43, QED 0.62
Compound (SMILES): COc1ccc(OC)c(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIKey: KCHKXGFPEQNYLQ-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 420.49, ALogP 2.51, HBA 6, HBD 1, PSA 94.17, QED 0.71
Compound (SMILES): CN1CCN(C(S)=Nc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: SXQZCXHNYYVDNL-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 280.35, ALogP 1.76, HBA 4, HBD 1, PSA 61.98, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccccc1C(=O)Nc1cccc2ncccc12
InChIKey: DNSDFMYAXRBBMB-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2028]
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 326.38, ALogP 2.89, HBA 4, HBD 1, PSA 76.13, QED 0.8
Compound (SMILES): CCSc1nc(O)c2c(n1)OC(N)=C(C#N)C2C(C)C
InChIKey: OEAKWKMUPMLMDO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.36, ALogP 2.12, HBA 7, HBD 2, PSA 105.05, QED 0.65
Compound (SMILES): Cc1ccccc1-c1nc(CN2CCC(C(=O)N3CCC(C(N)=O)CC3)CC2)c(C)o1
InChIKey: LKLQITQKAUDLKQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 424.55, ALogP 2.89, HBA 5, HBD 1, PSA 92.67, QED 0.8
Compound (SMILES): CCC(Sc1nc(C)cc(C)n1)C(=O)O
InChIKey: BXVJYKWWKYAQJQ-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 226.3, ALogP 2.05, HBA 4, HBD 1, PSA 63.08, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1ccno1
InChIKey: QADFJIBZNAGJJL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 389.33, ALogP 4.51, HBA 4, HBD 2, PSA 84.23, QED 0.69
Compound (SMILES): Cc1cccc(NC(=O)CCCSc2nc3ccccc3[nH]2)c1
InChIKey: BLDINCVCCOGMHJ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 325.44, ALogP 4.38, HBA 3, HBD 2, PSA 57.78, QED 0.52
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCCNCC2)nc1C(F)(F)F
InChIKey: LMERAXUOVUHKGC-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 342.32, ALogP 1.95, HBA 6, HBD 1, PSA 78.25, QED 0.85
Compound (SMILES): COc1ccc(C=O)cc1Cn1c(=O)n(CCC(=O)NCc2ccco2)c(=O)c2sccc21
InChIKey: AOTKMWNFJKEROP-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 467.5, ALogP 2.39, HBA 9, HBD 1, PSA 112.54, QED 0.38
Compound (SMILES): Cc1cc(NC(=O)COC(=O)C2CCC2)no1
InChIKey: VEDWZNFTQQRHKO-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 238.24, ALogP 1.26, HBA 5, HBD 1, PSA 81.43, QED 0.8
Compound (SMILES): COc1cc(/C=C2\SC(N3CCC(C)CC3)=NC2=O)ccc1O
InChIKey: MYJYNGIQDJFHMW-GDNBJRDFSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 929 nM (pChEMBL 6.03000020980835)
Descriptors: MW 332.43, ALogP 3.1, HBA 5, HBD 1, PSA 62.13, QED 0.84
Compound (SMILES): COCCNC1=NC(=O)C(CC(=O)Nc2cccc(Cl)c2C)S1
InChIKey: SQPLGPFIJBSGKH-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 355.85, ALogP 2.21, HBA 5, HBD 2, PSA 79.79, QED 0.76
Compound (SMILES): CN(C(=O)CSc1nnc2ccccn12)C1CCS(=O)(=O)C1
InChIKey: FTYMHCCNMKHBFN-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 340.43, ALogP 0.47, HBA 7, HBD 0, PSA 84.64, QED 0.75
Compound (SMILES): COCCCNC(=O)C1CCN(C(=O)c2oc3cc4sc(N(C)C)nc4cc3c2C)CC1
InChIKey: IADIVDKMORBRGC-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 458.58, ALogP 3.42, HBA 7, HBD 1, PSA 87.91, QED 0.55
Compound (SMILES): COc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1
InChIKey: GWBNWRNVIHHFRS-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 13173 nM (pChEMBL 4.880000114440918)
Descriptors: MW 316.32, ALogP 0.77, HBA 8, HBD 0, PSA 80.28, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)cc1C
InChIKey: JPSPRAHCWWNSRJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.49, ALogP 2.57, HBA 6, HBD 1, PSA 92.26, QED 0.72
Compound (SMILES): O=c1cc(NCc2ccco2)[nH]c(=O)n1-c1ccc(Br)cc1
InChIKey: JRCKWLKILBEJSL-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 362.18, ALogP 2.49, HBA 5, HBD 2, PSA 80.03, QED 0.75
Compound (SMILES): COC(=O)c1cccc(Nc2ncnc3sccc23)c1
InChIKey: NPWUOIVXMHXEIW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.33, ALogP 3.22, HBA 6, HBD 1, PSA 64.11, QED 0.75