lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C(c2ccc([N+](=O)[O-])cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: SBHCFEHOXKMPOC-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 509.57, ALogP 4.37, HBA 8, HBD 0, PSA 97, QED 0.25
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C)c(NC(=O)c3ccccn3)cn2)cc1
InChIKey: DKNICMFSCPSEIP-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 362.39, ALogP 3.3, HBA 5, HBD 2, PSA 93.21, QED 0.73
Compound (SMILES): CCCCOP(=O)(OCCCC)C(Nc1ccccc1)c1ccc2c(c1)OCO2
InChIKey: DDCAESDSEFBKNJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 419.46, ALogP 6.35, HBA 6, HBD 1, PSA 66.02, QED 0.32
Compound (SMILES): COCCCn1c(SCC(=O)Nc2ccccc2OC)nc2c(sc3ccccc32)c1=O
InChIKey: PRXIZDICBUICPX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 469.59, ALogP 4.39, HBA 8, HBD 1, PSA 82.45, QED 0.22
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1C(=O)O
InChIKey: CBTNVZLUXBMTAM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.34, ALogP 1.92, HBA 6, HBD 2, PSA 111.16, QED 0.85
Compound (SMILES): CCOC(=O)CNC(=O)Nc1cc(C(=O)NCc2ccccc2OC)ccc1N1CCCC1
InChIKey: UQAVXMNUELEFIA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 454.53, ALogP 2.91, HBA 6, HBD 3, PSA 109, QED 0.5
Compound (SMILES): CN1CCN(C(=O)C2=C[C@@H](C3CCCCC3)C[C@@H](OCc3ccc(CO)cc3)O2)CC1
InChIKey: ZSMKKCQOPNRRTC-VWNXMTODSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 428.57, ALogP 3.3, HBA 5, HBD 1, PSA 62.24, QED 0.75
Compound (SMILES): CC(=O)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O
InChIKey: XTURYZYJYQRJDO-BNAHBJSTSA-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 367.56, ALogP 4.73, HBA 3, HBD 2, PSA 66.4, QED 0.39
Compound (SMILES): COc1ccc(Br)c(-c2nnc(CS(=O)(=O)c3ccccc3)o2)c1
InChIKey: UEFKCHRQZDZHPR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 409.26, ALogP 3.48, HBA 6, HBD 0, PSA 82.29, QED 0.64
Compound (SMILES): O=C(c1ccco1)N1CCC2(CCCN(c3ccccc3)C2)CC1
InChIKey: DJTGDJMJXGVIEP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.42, ALogP 3.8, HBA 3, HBD 0, PSA 36.69, QED 0.84
Compound (SMILES): COc1ccccc1NC(=O)/C=C\c1ccco1
InChIKey: DSLKZOZKZHXIRE-HJWRWDBZSA-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 243.26, ALogP 2.94, HBA 3, HBD 1, PSA 51.47, QED 0.84
Compound (SMILES): O=C(NC1CC1)C1CC(=O)N(c2cccc(Cl)c2)C1
InChIKey: PGPPOFMKJPGXDT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 278.74, ALogP 1.97, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): N#Cc1c(NC(=O)c2cnn3cccnc23)sc2c1CCCC2
InChIKey: XIFWNEBPPNZTCU-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 323.38, ALogP 2.79, HBA 6, HBD 1, PSA 83.08, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)O)Cc2ccco2)cc1
InChIKey: CXRHKIFNOLZTIZ-UHFFFAOYSA-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.34, ALogP 1.86, HBA 4, HBD 1, PSA 87.82, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)Oc2ccc3c(c2)ncn3C)cc1
InChIKey: JIFYBOMBLNIYMA-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 266.3, ALogP 3.1, HBA 4, HBD 0, PSA 44.12, QED 0.53
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NNC(=S)NC(=O)c1cccnc1
InChIKey: ZCWQMDYHADDUCC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.82, ALogP 1.61, HBA 4, HBD 3, PSA 83.12, QED 0.58
Compound (SMILES): CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1.O=C(O)/C=C\C(=O)O
InChIKey: WLRMANUAADYWEA-BTJKTKAUSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 316.43, ALogP 0.5, HBA 8, HBD 2, PSA 79.74, QED 0.79
Compound (SMILES): O=C(Cc1cccs1)Nc1nnc(SCc2ccc(C(F)(F)F)cc2)s1
InChIKey: HPZLLNQNMIJGDF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.49, ALogP 5.09, HBA 6, HBD 1, PSA 54.88, QED 0.45
Compound (SMILES): CCOCCCNC(=O)C(c1ccc(C)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccccc1O
InChIKey: DUGBBHZNMDHGNL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 504.58, ALogP 4.36, HBA 6, HBD 2, PSA 97.33, QED 0.38
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(NC(=O)C2CCCO2)cc1
InChIKey: YAUQYLJPVWIDHL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.35, ALogP 4.08, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): CCOc1ccc2nc(NS(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)sc2c1
InChIKey: QTUHMOVIXHCTLH-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 418.5, ALogP 2.69, HBA 8, HBD 1, PSA 95.22, QED 0.54
Compound (SMILES): CC1=[N+]([O-])C(C)(C)[N+]([O-])=C1c1ccc(C)cc1
InChIKey: KBRGXJKXOFPNJO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 232.28, ALogP 2.02, HBA 2, HBD 0, PSA 52.14, QED 0.55
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N(Cc1cccnc1)Cc1ccco1
InChIKey: RWZIQOTVJDJVNI-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 376.24, ALogP 5.22, HBA 3, HBD 1, PSA 58.37, QED 0.66
Compound (SMILES): CCOC(=O)c1ccc(NC2=CC(c3ccc(Br)cc3)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1
InChIKey: POQASYYYFNQJRH-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 549.42, ALogP 5.89, HBA 6, HBD 1, PSA 84.94, QED 0.35
Compound (SMILES): COCCNc1oc(/C=C/c2ccc(F)cc2)nc1C#N
InChIKey: KKJHTCXIKNVEAY-QPJJXVBHSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 287.29, ALogP 2.91, HBA 5, HBD 1, PSA 71.08, QED 0.83
Compound (SMILES): O=C(NCc1cccs1)c1ccc(N2CCCCC2)nc1
InChIKey: LIUPHHQGXMTTEM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 301.42, ALogP 3.06, HBA 4, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): O=C(NNC(=O)C1CCCN(c2ncccn2)C1)c1ccc(F)cc1
InChIKey: OUYFRUNNWGZMTD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.36, ALogP 1.29, HBA 5, HBD 2, PSA 87.22, QED 0.82
Compound (SMILES): Cc1ccc(C2CN(C)C3(C(=O)Nc4ccccc43)C23COc2ccccc2C3=O)cc1
InChIKey: CYYZPJAXGZCLPS-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 424.5, ALogP 4.13, HBA 4, HBD 1, PSA 58.64, QED 0.64
Compound (SMILES): CN1c2ccccc2-c2nc3ccccc3n2C1c1cccs1
InChIKey: AHIUDHPBRRINPQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.42, ALogP 4.76, HBA 4, HBD 0, PSA 21.06, QED 0.5
Compound (SMILES): CCOC(=O)C(=Cc1ccc(-c2ccsc2C(=O)OC)o1)C(=O)OCC
InChIKey: NCSKTWLJWAQFHC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 378.4, ALogP 3.3, HBA 8, HBD 0, PSA 92.04, QED 0.24
Compound (SMILES): C[C@@H]1C[C@H]2[C@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]2(C)[C@@H]1C(=O)COC(=O)C(C)(C)C
InChIKey: SXYZQZLHAIHKKY-CXYYUKIZSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 495.03, ALogP 4.6, HBA 5, HBD 1, PSA 80.67, QED 0.46
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3ccc(-c4nc(COc5ccccc5)c(C)o4)cc3)CC2)c1
InChIKey: MFCSKOXLXKCNHL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 481.6, ALogP 5.81, HBA 5, HBD 0, PSA 58.81, QED 0.35
Compound (SMILES): CCCCOc1ccc(CNn2c(C)nc3ccccc3c2=O)cc1
InChIKey: NANQKGPOEKAZON-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.42, ALogP 3.63, HBA 5, HBD 1, PSA 56.15, QED 0.67
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccco2)C(C#N)=C(SCC(N)=O)N1
InChIKey: FBOLOMYJXDNTTI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.46, ALogP 2.83, HBA 6, HBD 3, PSA 121.15, QED 0.69
Compound (SMILES): COc1cc2c(cc1OC)C1C(=O)c3c(cc4c(c3O)C=CC(C)(C)O4)OC1CO2
InChIKey: MTTUVGLGBORPBI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.42, ALogP 3.71, HBA 7, HBD 1, PSA 83.45, QED 0.81
Compound (SMILES): O=C(c1cccc(F)c1)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1
InChIKey: MFWLWWCUCDKAEP-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 430.46, ALogP 3.83, HBA 5, HBD 0, PSA 69.93, QED 0.54
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCCn2ccnc2)C1c1cccc(Br)c1)c1ccc2c(c1)OCCO2
InChIKey: ULYISGGDROTNDR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 524.37, ALogP 4.09, HBA 7, HBD 1, PSA 93.89, QED 0.47
Compound (SMILES): CC(Oc1ccc(F)cc1F)C(=O)/C=C/N(C)C
InChIKey: LVWFDPFROZPTCW-VOTSOKGWSA-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 255.26, ALogP 2.38, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): N#Cc1ccccc1-c1cncnc1NCc1cccnc1
InChIKey: SJVWVKDOEBSGKD-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 287.33, ALogP 3.02, HBA 5, HBD 1, PSA 74.49, QED 0.8
Compound (SMILES): CCCC(=O)Nc1nnc(-c2ccccc2)o1
InChIKey: POKGJDRCDVRGQK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 231.25, ALogP 2.48, HBA 4, HBD 1, PSA 68.02, QED 0.88
Compound (SMILES): COc1ccc(C2(Nc3cccc(C(=O)O)c3C)C(=O)c3ccccc3C2=O)cc1
InChIKey: HNRLVRUZPQQFSS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 401.42, ALogP 4.09, HBA 5, HBD 2, PSA 92.7, QED 0.63
Compound (SMILES): Cn1c(=O)n(CCOc2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIKey: PDOVKJMDIGPCKW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 313.31, ALogP 2.33, HBA 6, HBD 0, PSA 79.3, QED 0.53
Compound (SMILES): CCN(C(=O)Cn1cc(S(=O)(=O)Cc2ccccc2Cl)c2ccccc21)c1ccccc1
InChIKey: ACZIWICQPXHAHD-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 466.99, ALogP 5.32, HBA 4, HBD 0, PSA 59.38, QED 0.37
Compound (SMILES): O=C(Cc1ccccc1)NC(=S)Nc1cccc(C(F)(F)F)c1
InChIKey: RGCBDBHTXLKVEG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.35, ALogP 3.76, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): COC(=O)CCN1CCN(S(=O)(=O)c2ccccc2Br)CC1.O=C(O)C(=O)O
InChIKey: PLEBTCJSEXQTTK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 391.29, ALogP 1.32, HBA 5, HBD 0, PSA 66.92, QED 0.71
Compound (SMILES): O=C(NCC1(c2ccccc2)CCCC1)C(=O)NCC1(c2ccccc2)CCCC1
InChIKey: VCNPOFPSXPXSKU-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 404.55, ALogP 4.24, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): CN1CCN(C(S)=Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1
InChIKey: FSQYLEAUOVEGGU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 418.97, ALogP 1.53, HBA 5, HBD 1, PSA 65.45, QED 0.46
Compound (SMILES): Cl.O=C(CN1CCCCCC1)Nc1cccc2c1OCO2
InChIKey: KLVXYCJDEVOBCJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 276.34, ALogP 2.23, HBA 4, HBD 1, PSA 50.8, QED 0.92
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(C)(=O)=O)cc1
InChIKey: FQBDMANXBULLKD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.43, ALogP 2.51, HBA 5, HBD 1, PSA 92.78, QED 0.78
Compound (SMILES): COc1cc2c(cc1OC)C(=O)N1[C@H]3c4ccccc4OC[C@@H]3[C@H](c3ccccc3)[C@]1(C)C(=O)N2
InChIKey: WNAANVDGDDXLLM-XCKQOEPASA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 470.53, ALogP 4.4, HBA 5, HBD 1, PSA 77.1, QED 0.61
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3cc(C)on3)c2C#N)cc1OC
InChIKey: AHJWIRBGLQWHQS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.4, ALogP 3.85, HBA 7, HBD 1, PSA 97.38, QED 0.73
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)[C@H](C)CC)nn3)CC2)n1.Cl
InChIKey: VRRDAYFEFGFOPS-XDAZJVPNSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 701.83, ALogP 0.2, HBA 16, HBD 3, PSA 208.44, QED 0.12
Compound (SMILES): COc1ccc(CNC(=O)c2onc(C)c2Cl)cc1
InChIKey: ILECRFQVFBCEJJ-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 280.71, ALogP 2.58, HBA 4, HBD 1, PSA 64.36, QED 0.93
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)cc1
InChIKey: PTACUDVUIBNHFR-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 443.55, ALogP 4.28, HBA 4, HBD 1, PSA 61.88, QED 0.62
Compound (SMILES): CC(=O)c1cc(-c2ccccc2)[nH]c1N1CCOCC1
InChIKey: OHLXUHVTXOXTNX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 270.33, ALogP 2.72, HBA 3, HBD 1, PSA 45.33, QED 0.87
Compound (SMILES): Cc1cc(O)nc(SCCCOc2ccc3c(c2)CCC3)n1
InChIKey: HQCDCYOEOBJZQZ-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 316.43, ALogP 3.54, HBA 5, HBD 1, PSA 55.24, QED 0.5
Compound (SMILES): CS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3)C(c3ccco3)C2)c1
InChIKey: BIQUEEQMPUFNPS-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 445.52, ALogP 3.19, HBA 6, HBD 1, PSA 109.05, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3ccc(Nc4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3s2)cc1
InChIKey: PUSGBPYCGNRMHL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 578.72, ALogP 3.94, HBA 12, HBD 2, PSA 117.63, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3ccccc3F)CC2)cc1
InChIKey: YXRGFOJIQKHTJW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 406.48, ALogP 2.35, HBA 5, HBD 0, PSA 66.92, QED 0.74
Compound (SMILES): Cc1ccc2cc(CN(CCN(C)C)C(=O)Nc3ccc(Cl)cc3)c(O)nc2c1
InChIKey: NHOWPJREOMTKEH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 412.92, ALogP 4.5, HBA 4, HBD 2, PSA 68.7, QED 0.63
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C)c(NC(S)=NNC(=O)C2CC2)c1
InChIKey: VPQLAEAQAVANPA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 384.53, ALogP 2.16, HBA 4, HBD 3, PSA 90.87, QED 0.29
Compound (SMILES): Cc1cc(C)cc(NC(=O)NC2CCN(CC(=O)Nc3cccc(Cl)c3C)CC2)c1
InChIKey: ZENIPVBFTBRPGR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 428.96, ALogP 4.49, HBA 3, HBD 3, PSA 73.47, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1
InChIKey: SIEXZMRFCKWFDN-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 389.46, ALogP 3.8, HBA 4, HBD 1, PSA 65.79, QED 0.74
Compound (SMILES): Cc1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)cc1
InChIKey: PFXNKVVENGEJRO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.44, ALogP 3.61, HBA 4, HBD 0, PSA 77.9, QED 0.51
Compound (SMILES): CCCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)C3CCCCC3)nc2s1
InChIKey: RHQMCJSLQLKVTF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 454.55, ALogP 3.98, HBA 8, HBD 1, PSA 102.66, QED 0.54
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cc(-c2cccc(Cl)c2)on1
InChIKey: LBGHTSOBJHEZHI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 326.78, ALogP 4.27, HBA 3, HBD 0, PSA 46.34, QED 0.72
Compound (SMILES): Nc1c(C(=O)NCc2ccco2)nnn1Cc1ccccc1
InChIKey: HVGNANWINKAHGE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 297.32, ALogP 1.43, HBA 6, HBD 2, PSA 98.97, QED 0.74
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)NCC(=O)c1ccccc1
InChIKey: TYTVRBBXYXTJAT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 413.89, ALogP 3.79, HBA 5, HBD 2, PSA 84.23, QED 0.49
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3ccccc3n2)cc1OC
InChIKey: QWGZNLIRQBZYRZ-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 322.36, ALogP 3.18, HBA 4, HBD 1, PSA 60.45, QED 0.78
Compound (SMILES): COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1cccnc1Cl
InChIKey: FFFCJKDDAHBDHA-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 390.86, ALogP 2.76, HBA 8, HBD 1, PSA 94.82, QED 0.51
Compound (SMILES): Cc1nnsc1NC(=O)OCc1ccccc1Cl
InChIKey: AHDPNZRCERFBEC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.74, ALogP 3.25, HBA 5, HBD 1, PSA 64.11, QED 0.94
Compound (SMILES): CC(=O)CSc1nnc(CN2C(=O)CSc3ccc(C(F)(F)F)cc32)n1C
InChIKey: VGBZUYKSECKICY-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 416.45, ALogP 3.15, HBA 7, HBD 0, PSA 68.09, QED 0.7
Compound (SMILES): Cc1ccc(-c2noc(C3CCCCC3)n2)cc1
InChIKey: JCBIAXCBYPBXPI-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 242.32, ALogP 4.09, HBA 3, HBD 0, PSA 38.92, QED 0.8
Compound (SMILES): Cc1cc(C)c2cc(CN(CCO)Cc3nnnn3Cc3ccc(F)cc3)c(O)nc2c1
InChIKey: BMJJMHCJRQWGDQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.49, ALogP 2.73, HBA 8, HBD 2, PSA 100.19, QED 0.44
Compound (SMILES): COc1ccc2[nH]c(C(=O)O)c(NS(=O)(=O)c3ccc(F)cc3)c2c1
InChIKey: MTFSEVZMWZEDHV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 364.35, ALogP 2.81, HBA 4, HBD 3, PSA 108.49, QED 0.65
Compound (SMILES): CCOC(=O)C1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)NCc2ccccc2)C1
InChIKey: IUMXMQSPIMHHAM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 457.53, ALogP 3.33, HBA 7, HBD 1, PSA 108.21, QED 0.54
Compound (SMILES): Cc1ccc(CC(=O)CCc2ccccc2)cc1
InChIKey: CWVFJKUWJXMJOY-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 238.33, ALogP 3.74, HBA 1, HBD 0, PSA 17.07, QED 0.78
Compound (SMILES): CCOC(=O)c1c(C)nc2c(c1-c1ccc(OC)cc1)C(=O)CC(C)(C)C2
InChIKey: BHVVAZOKOPLDSH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.45, ALogP 4.4, HBA 5, HBD 0, PSA 65.49, QED 0.75
Compound (SMILES): Cc1cc(C)nc(SCc2nnc(SCC(=O)N3CCCc4ccccc43)o2)n1
InChIKey: IPYYMHMKTVDVFM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.56, ALogP 3.84, HBA 8, HBD 0, PSA 85.01, QED 0.43
Compound (SMILES): CC(C)c1nc(SCC(=O)Nc2cccc(C(=O)O)c2)c2c3c(sc2n1)CCCC3
InChIKey: IKYHHFOKKCORCM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 441.58, ALogP 5.12, HBA 6, HBD 2, PSA 92.18, QED 0.41
Compound (SMILES): CCC(CC)NC(=O)/C=C/c1ccccc1Cl
InChIKey: HZCADUPMUKWSCR-MDZDMXLPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 251.76, ALogP 3.66, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): O=C(NCC1CCCO1)c1cc(-c2ccccc2)on1
InChIKey: LCLKBKFMRJMPKW-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 272.3, ALogP 2.25, HBA 4, HBD 1, PSA 64.36, QED 0.93
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nnc(NC(=O)c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: RPHAHMAUJXHLFO-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 401.4, ALogP 2.16, HBA 8, HBD 1, PSA 120.62, QED 0.71
Compound (SMILES): COC(=O)c1c(C(=O)OC)c2cc(C)ccn2c1Cl
InChIKey: OKKHYILYZVSRRY-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 281.7, ALogP 2.47, HBA 5, HBD 0, PSA 57.01, QED 0.79
Compound (SMILES): Cc1ccc(C)c(OCCC(=O)OCC(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: JPIBQLHASLBGPT-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 396.49, ALogP 2.96, HBA 5, HBD 0, PSA 59.08, QED 0.67
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCc2ccccc2)=N[C@H]1c1ccccc1
InChIKey: WELLNFPFJGPCRA-VWLOTQADSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 425.53, ALogP 4.84, HBA 5, HBD 1, PSA 53.93, QED 0.57
Compound (SMILES): Cc1cccc(C(=O)c2cccc(C)c2)c1
InChIKey: CGXDIDXEMHMPIX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 210.28, ALogP 3.53, HBA 1, HBD 0, PSA 17.07, QED 0.69