lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4C3C23C(=O)OC(C)(C)OC3=O)cc1
InChIKey: PVHPNKKOQBLKEM-UGGDCYSXSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 490.56, ALogP 3.99, HBA 8, HBD 0, PSA 94.5, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCC(=O)N3C3OC(=O)c4ccccc43)CC2)cc1
InChIKey: KGKMHVXMAYUBAX-AJZOCDQUSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 499.55, ALogP 1.39, HBA 7, HBD 0, PSA 113.53, QED 0.57
Compound (SMILES): COc1ccccc1-c1nnc2sc(COc3ccc(Cl)cc3)nn12
InChIKey: IJJROUKUNBRYSI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.84, ALogP 4.09, HBA 7, HBD 0, PSA 61.54, QED 0.53
Compound (SMILES): O=C(CSc1nc[nH]n1)N1N=C2/C(=C/c3ccccc3)CCCC2C1c1ccccc1
InChIKey: LSIJNKFABIXGQN-XMHGGMMESA-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 429.55, ALogP 4.72, HBA 5, HBD 1, PSA 74.24, QED 0.6
Compound (SMILES): c1ccc2[nH]c(CSc3ncnc4c3oc3ccccc34)nc2c1
InChIKey: VXLSYPVPTOYMJS-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: PUBCHEM_BIOASSAY: Cell Viability - CRE-beta lactamase CHO cell - 40 hr assay. (Class of assay: confirmatory) [Related pubchem assays: 662 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.39, ALogP 4.54, HBA 5, HBD 1, PSA 67.6, QED 0.39
Compound (SMILES): O=C(NC(=S)N(CCO)Cc1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: BBOCOPWBAXTAAR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 447.58, ALogP 1.98, HBA 5, HBD 2, PSA 89.95, QED 0.63
Compound (SMILES): O=C(c1ccccc1)c1nn(-c2cccc(Cl)c2)c2nc(-c3ccccc3)cc(=O)n12
InChIKey: RMVOBJLAMOMELC-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 426.86, ALogP 4.43, HBA 6, HBD 0, PSA 69.26, QED 0.4
Compound (SMILES): CN(C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccc([N+](=O)[O-])c1)CCC2)C1CCS(=O)(=O)C1
InChIKey: YAMWULFKFYTNAV-XMHGGMMESA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 549.61, ALogP 3.82, HBA 8, HBD 0, PSA 136.78, QED 0.26
Compound (SMILES): CCCCn1nc(C(=O)N2CCc3ccccc32)c2ccccc2c1=O
InChIKey: HFDVYRBHFDLSEP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.42, ALogP 3.4, HBA 4, HBD 0, PSA 55.2, QED 0.73
Compound (SMILES): COc1ccc(CCn2c(-c3ccccc3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1
InChIKey: XXRCRIYFBOVCKG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.5, ALogP 4.17, HBA 6, HBD 0, PSA 66.12, QED 0.39
Compound (SMILES): O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)N1CCCc2ccccc21
InChIKey: XWXKUGMSTFCFCB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.57, ALogP 5.07, HBA 6, HBD 0, PSA 51.02, QED 0.41
Compound (SMILES): COc1ccc(Cn2c(=O)n(Cc3ccco3)c(=N)c3c4c(sc32)COC(C)(C)C4)cc1
InChIKey: KULFFYDAIJATCU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451.55, ALogP 3.89, HBA 8, HBD 1, PSA 82.38, QED 0.5
Compound (SMILES): O=C(COc1ccccc1)Nc1nnc(-c2ccc(F)cc2)o1
InChIKey: YFMXPTBQTPJQLO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.29, ALogP 2.89, HBA 5, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccc(C)cc1
InChIKey: CLTVTZHIRSCAIS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 369.45, ALogP 3.66, HBA 7, HBD 2, PSA 88.24, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c([N+](=O)[O-])c1
InChIKey: AZIZLCJNZAICIT-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 443.82, ALogP 1.7, HBA 8, HBD 2, PSA 167.93, QED 0.37
Compound (SMILES): COc1ccc(-c2cnc3ncnc(O)c3n2)cc1
InChIKey: XBLJKEBOGZCRSS-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotometry
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 254.25, ALogP 1.8, HBA 6, HBD 1, PSA 81.02, QED 0.75
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)N3CCC(C)CC3)ccc12
InChIKey: NZPOBYUQDVKHCH-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 373.41, ALogP 2.28, HBA 6, HBD 0, PSA 86.05, QED 0.59
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)NC2=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: ODKUYTCKVUSRQO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.43, ALogP 1.61, HBA 5, HBD 2, PSA 112.65, QED 0.76
Compound (SMILES): Cc1c(NC(=O)C(C#N)=C2CCCCC2)c(=O)n(-c2ccccc2)n1C
InChIKey: XJXJMRRCURWSLA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 350.42, ALogP 3.21, HBA 5, HBD 1, PSA 79.82, QED 0.68
Compound (SMILES): Cc1cc(SCc2ccccc2)nc(O)n1
InChIKey: WAPMXBDMGKIZGM-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 232.31, ALogP 2.78, HBA 4, HBD 1, PSA 46.01, QED 0.65
Compound (SMILES): CCCC(=O)Oc1cccc(C2NC(=O)c3ccccc3O2)c1
InChIKey: PMWKMCCPPQTNOZ-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 311.34, ALogP 3.21, HBA 4, HBD 1, PSA 64.63, QED 0.7
Compound (SMILES): CC(C)C1CC(c2ccccc2)(C(CN)CO)CCO1.O=C(O)C(=O)O
InChIKey: YIOWHBDCTMYLKA-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 277.41, ALogP 2.33, HBA 3, HBD 2, PSA 55.48, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)Cn2c(C)csc2=O)cc1
InChIKey: YLTOXSDFDHHDHA-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 320.37, ALogP 1.71, HBA 6, HBD 1, PSA 77.4, QED 0.85
Compound (SMILES): O=C(NCCCn1ccnc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: NWGFBOOTDAKJAG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 455.92, ALogP 0.21, HBA 7, HBD 2, PSA 122.63, QED 0.43
Compound (SMILES): N#Cc1nc(COc2ccc(F)cc2)oc1N1CCC(Cc2ccccc2)CC1
InChIKey: ZRBLLKXCOVYKOV-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 4.72, HBA 5, HBD 0, PSA 62.29, QED 0.61
Compound (SMILES): Cc1ccc(N)cc1[N+](=O)[O-]
InChIKey: GDIIPKWHAQGCJF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 152.15, ALogP 1.49, HBA 3, HBD 1, PSA 69.16, QED 0.38
Compound (SMILES): CN1CCN(C(=S)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1
InChIKey: JNCYVQMJFZNWNC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 331.4, ALogP 2.78, HBA 5, HBD 0, PSA 62.76, QED 0.49
Compound (SMILES): N#Cc1c(O)nsc1Nc1ccccc1Cl
InChIKey: DDSXGKISGSWSIE-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 251.7, ALogP 3.12, HBA 5, HBD 2, PSA 68.94, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)/C=C/c2ccccc2Cl)cc1
InChIKey: PSYSIQFSSCRIHD-JXMROGBWSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 422.89, ALogP 1.9, HBA 5, HBD 2, PSA 115.56, QED 0.5
Compound (SMILES): CCOC(=O)CNC(=O)c1cc(-c2ccc3c(c2)OCCO3)oc1C
InChIKey: HOSWDHAYFAMUHG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.35, ALogP 2.32, HBA 6, HBD 1, PSA 87, QED 0.84
Compound (SMILES): Cc1c(N)cc(C(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIKey: RQVOKXDGGGUFAE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 265.27, ALogP 0.96, HBA 5, HBD 1, PSA 98.7, QED 0.49
Compound (SMILES): CCc1cc(Br)ccc1N1C(=O)C2CC=CCC2C1=O
InChIKey: XXSCNWNXOCPQSH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 334.21, ALogP 3.47, HBA 2, HBD 0, PSA 37.38, QED 0.61
Compound (SMILES): CCNC(=O)CSc1nc2ccccc2c(=O)n1OC
InChIKey: YTWQIBHNWUZIHV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 293.35, ALogP 0.68, HBA 6, HBD 1, PSA 73.22, QED 0.65
Compound (SMILES): CCOc1ccc2nc(O)c(CN(CCO)C(=O)c3ccc(OC)c(OC)c3)cc2c1
InChIKey: HIGJQFZIUWVINO-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 426.47, ALogP 2.99, HBA 7, HBD 2, PSA 101.35, QED 0.54
Compound (SMILES): CCOC(=O)CSc1nnc(-c2ccoc2C)n1-c1ccc(OCC)cc1
InChIKey: MWROCSGTOAMXCD-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 387.46, ALogP 3.89, HBA 8, HBD 0, PSA 79.38, QED 0.43
Compound (SMILES): CCCCn1c(S)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIKey: GIHLXAVXLHASGP-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 353.51, ALogP 3.3, HBA 5, HBD 1, PSA 55.2, QED 0.84
Compound (SMILES): CC1CCN(Cc2c(O)ccc3c2O/C(=C\c2ccco2)C3=O)CC1
InChIKey: BWHHEFUSEHUSBS-WQRHYEAKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.39, ALogP 3.83, HBA 5, HBD 1, PSA 62.91, QED 0.86
Compound (SMILES): CC1=[N+]([O-])C2(C)CCCCC2(O)[N+]([O-])=C1C
InChIKey: XGWUMAMUFQMZKC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 226.28, ALogP 0.96, HBA 3, HBD 1, PSA 72.37, QED 0.49
Compound (SMILES): COC(=O)c1c(NC(=O)C2(C)Cc3ccccc3C(=O)O2)sc2c1CCCC2
InChIKey: OERFMVUVFCFNPP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.47, ALogP 3.52, HBA 6, HBD 1, PSA 81.7, QED 0.8
Compound (SMILES): Nc1ccc(Cc2ccc(N)c(O)c2)cc1O
InChIKey: RCYNJDVUURMJOZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 230.27, ALogP 1.85, HBA 4, HBD 4, PSA 92.5, QED 0.47
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nnc(C)n1-c1ccccc1
InChIKey: UZTYPUXJLCZXKM-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 353.45, ALogP 4.08, HBA 6, HBD 0, PSA 57.01, QED 0.49
Compound (SMILES): COc1ccc(CSCC(=O)NCCC(C)C)cc1
InChIKey: WPDXGQNWFXKHEI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 281.42, ALogP 3.09, HBA 3, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): Cc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1
InChIKey: KIPKXEGRUKWTAI-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 277.37, ALogP 3.78, HBA 3, HBD 1, PSA 62.7, QED 0.81
Compound (SMILES): Cc1cc(C(=O)CSc2n[nH]c(-c3ccccc3F)n2)c(C)n1Cc1cccs1
InChIKey: KHILQICFXQECDF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 426.54, ALogP 5.11, HBA 6, HBD 1, PSA 63.57, QED 0.33
Compound (SMILES): COc1ccccc1Nc1ncnc2c1oc1ccccc12.Cl
InChIKey: IOHABPQRTVPKPT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.31, ALogP 4.13, HBA 5, HBD 1, PSA 60.18, QED 0.61
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)N=Nc1c(O)n(CN2CCOCC2)c2ccccc12
InChIKey: BEXDEKNUIONNCY-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 443.96, ALogP 5.3, HBA 6, HBD 2, PSA 74.71, QED 0.25
Compound (SMILES): O=C(NCc1cccs1)c1csc2c1CCCCC2
InChIKey: FAHGUATXASIQOI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 291.44, ALogP 4.01, HBA 3, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OCC#N
InChIKey: BNEPKQUEEUZNAS-ZRDIBKRKSA-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 476.49, ALogP 2.59, HBA 9, HBD 1, PSA 124.58, QED 0.37
Compound (SMILES): S=C(NC1CCCCC1)N(CCc1nc2ccccc2[nH]1)C1CCCC1
InChIKey: QCAYASXVTXEPSM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.57, ALogP 4.56, HBA 2, HBD 2, PSA 43.95, QED 0.76
Compound (SMILES): CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)COc1ccc2c(C)cc(=O)oc2c1
InChIKey: KXGYTMWWEGBXEJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 479.53, ALogP 2.8, HBA 7, HBD 1, PSA 101.32, QED 0.5
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)CNC(=O)c3cccc(C)c3)c2)cc1
InChIKey: DEVLGBPCWFUWHE-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 496.55, ALogP 2, HBA 6, HBD 4, PSA 142.7, QED 0.35
Compound (SMILES): CCCCn1nc2cc(C(=O)N[C@H](C)C3CCCCC3)ccc2c1OCC
InChIKey: QYCKEESGTNXTQI-MRXNPFEDSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  7764.53 nM (pChEMBL 5.110000133514404)
Descriptors: MW 371.53, ALogP 4.93, HBA 4, HBD 1, PSA 56.15, QED 0.72
Compound (SMILES): Cc1ccc(-n2cc(CNCC3CC(=O)N(C4CC4)C3)c(-c3cccc(C)c3)n2)cc1
InChIKey: DWSZISYUMDCZMV-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 414.55, ALogP 4.26, HBA 4, HBD 1, PSA 50.16, QED 0.63
Compound (SMILES): COc1ccc(Nc2ccncc2[N+](=O)[O-])cc1
InChIKey: OMEVNEQOORPVLT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 245.24, ALogP 2.74, HBA 5, HBD 1, PSA 77.29, QED 0.66
Compound (SMILES): C=C(C)CSc1nc2cc(Cl)c[nH]c-2n1
InChIKey: ZOIMWWGIQQQDOQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 239.73, ALogP 3.23, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): CCN(CC)c1ccc(N2C(=O)/C(=C\c3cccnc3)SC2=S)cc1
InChIKey: GWFBESLNDGLGNJ-SFQUDFHCSA-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 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 369.52, ALogP 4.33, HBA 5, HBD 0, PSA 36.44, QED 0.58
Compound (SMILES): COc1ccc(CC(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc1OC
InChIKey: NLIJLSIIYDVJOZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 433.26, ALogP 2.76, HBA 7, HBD 0, PSA 79.13, QED 0.56
Compound (SMILES): COc1ccc(CCNC(=O)C2=COCCO2)cc1
InChIKey: VTJYCOVVGVZHRG-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 263.29, ALogP 1.24, HBA 4, HBD 1, PSA 56.79, QED 0.87
Compound (SMILES): Cc1noc(C)c1COC(=O)c1ccccc1Oc1ccccc1
InChIKey: ACJBGFNEOYPDET-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 323.35, ALogP 4.44, HBA 5, HBD 0, PSA 61.56, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1C
InChIKey: OAZJZBPCGMLIKT-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 340.38, ALogP 3.28, HBA 5, HBD 0, PSA 72.68, QED 0.49
Compound (SMILES): CCN1CCc2c(C#N)c(N3CCCCC3)nc(NCc3ccccc3)c2C1
InChIKey: OFVQTBJOUGGQOD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.52, ALogP 3.93, HBA 5, HBD 1, PSA 55.19, QED 0.86
Compound (SMILES): CCn1nnnc1SCC(=O)c1cccc(OC)c1
InChIKey: VQFSVYQCZOOJOO-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 278.34, ALogP 1.68, HBA 7, HBD 0, PSA 69.9, QED 0.59
Compound (SMILES): CC1(C)Cc2c(C#N)c(N3CCOCC3)nc(-c3ccccc3)c2CO1
InChIKey: NDSKJDZBHQLUIC-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.43, ALogP 3.31, HBA 5, HBD 0, PSA 58.38, QED 0.83
Compound (SMILES): CCc1n[nH]c(SCc2ccccc2)n1
InChIKey: AJADTUDMQIKBRU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 219.31, ALogP 2.66, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): CC1=CC(=C(C#N)C#N)c2ccccc2N1C
InChIKey: WBWKMDFHHUOQLV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 221.26, ALogP 2.84, HBA 3, HBD 0, PSA 50.82, QED 0.63
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)Cn3[nH]c(=O)c4ccccc4c3=O)n2)cc1
InChIKey: SEWWLVJGSLJKPW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 392.44, ALogP 2.76, HBA 6, HBD 2, PSA 96.85, QED 0.56
Compound (SMILES): COc1ccc(N2CCOCC2)c(NC(=O)c2cccc3ccccc23)c1
InChIKey: CBZHKXNTKPCGOG-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 362.43, ALogP 3.94, HBA 4, HBD 1, PSA 50.8, QED 0.76
Compound (SMILES): Cc1cc(NCCCn2ccnc2)n2c(nc3ccccc32)c1C#N
InChIKey: LZCIPFUNINREFX-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.4, ALogP 3.37, HBA 6, HBD 1, PSA 70.94, QED 0.57
Compound (SMILES): O=C1c2nc3cc(-c4ccco4)nn3c(O)c2CN1C1CCCCC1
InChIKey: QOMRCFNGONOSLY-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 338.37, ALogP 2.98, HBA 6, HBD 1, PSA 83.87, QED 0.78
Compound (SMILES): O=[N+]([O-])c1cccc2c(N3CCCC3)ccnc12
InChIKey: IDNLDKVZUUKPKO-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 15261 nM (pChEMBL 4.820000171661377)
Descriptors: MW 243.27, ALogP 2.74, HBA 4, HBD 0, PSA 59.27, QED 0.6
Compound (SMILES): CCCCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OC)cc23)CCCC1=O
InChIKey: BHMXKNYWWHQGBH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 382.5, ALogP 4.38, HBA 4, HBD 2, PSA 71.19, QED 0.63
Compound (SMILES): CCc1nccn1C(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12
InChIKey: ISTMZTNEGHDWRR-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 367.36, ALogP 3.78, HBA 6, HBD 0, PSA 65.08, QED 0.55
Compound (SMILES): COCCNCCCOc1ccc(Cl)cc1Br.O=C(O)C(=O)O
InChIKey: IEEIWVCTGBUFTI-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 322.63, ALogP 3.11, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2nc3ccccc3[nH]2)cc1
InChIKey: PWWBXDZPEIYGDP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 301.37, ALogP 2.35, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): COC(=O)c1sc2nc(CSc3ccc(Br)cc3)nc(O)c2c1C
InChIKey: QPQCKWIATNPHEC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.33, ALogP 4.55, HBA 7, HBD 1, PSA 72.31, QED 0.49
Compound (SMILES): COc1ccc(C)cc1NC(=O)COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: KSWPVCMBIXZYKD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 444.92, ALogP 3.69, HBA 5, HBD 1, PSA 84.94, QED 0.69
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)C(C)C)cc3)sc2c1
InChIKey: KLFJSJWKLKGLIU-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 369.52, ALogP 4.74, HBA 4, HBD 2, PSA 54.02, QED 0.65
Compound (SMILES): Clc1ccc(CSc2nnc(-c3cccnc3)o2)cc1
InChIKey: LCBAEKUWBPNRFM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 303.77, ALogP 4.08, HBA 5, HBD 0, PSA 51.81, QED 0.68
Compound (SMILES): NNC(=O)CSc1nc(-c2ccccc2)nc2c1CCCC2
InChIKey: LADPDEPRZHCLOS-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 314.41, ALogP 2.1, HBA 5, HBD 2, PSA 80.9, QED 0.3
Compound (SMILES): COc1cccc(CNCCc2c[nH]c3ccccc23)c1OC.Cl
InChIKey: YVZVLRXIXVLLLP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 310.4, ALogP 3.52, HBA 3, HBD 2, PSA 46.28, QED 0.66
Compound (SMILES): CC(C)C(=O)C1=Cc2cc([N+](=O)[O-])ccc2OC1N1CCOCC1
InChIKey: FQFOANNTVMYKIM-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 332.36, ALogP 2.25, HBA 6, HBD 0, PSA 81.91, QED 0.62
Compound (SMILES): CCOC(=O)C1=C(CSc2nc(CC)c(C)cc2C#N)OC(N)=C(C#N)C1c1ccccc1
InChIKey: QDVFTAYXCDMNDL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 460.56, ALogP 4.24, HBA 8, HBD 1, PSA 122.02, QED 0.48
Compound (SMILES): CC1=CC(C)(C)N(C(=O)CN2C(=O)c3ccccc3C2=O)c2ccc(C)cc21
InChIKey: VOVIPIOGQBXGFC-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 374.44, ALogP 3.82, HBA 3, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): COc1ccc(CN2CCNC(=O)C2CC(=O)NC2CCCC2)cc1OC
InChIKey: WDWMRUREGOTZBW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 375.47, ALogP 1.45, HBA 5, HBD 2, PSA 79.9, QED 0.75
Compound (SMILES): COc1ccc(CCNC(=O)CC(c2ccccc2)c2cccc(C)c2O)cc1OC
InChIKey: GLRGJNKSMLFADF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 419.52, ALogP 4.6, HBA 4, HBD 2, PSA 67.79, QED 0.53
Compound (SMILES): Cc1ccc(C(C(=O)NC(C)(C)C)N(CC2CCCO2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1
InChIKey: TXBBCCNMFHSUFW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 494.6, ALogP 3.21, HBA 8, HBD 1, PSA 115.38, QED 0.51
Compound (SMILES): Nc1cccnc1Sc1ccc(Cl)cc1
InChIKey: VCARWBZQPAPLQA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 236.73, ALogP 3.47, HBA 3, HBD 1, PSA 38.91, QED 0.87
Compound (SMILES): COc1ccc(N2CCN(C(=O)CNC(=O)c3cn(-c4ccccc4OC)c(=O)c4ccccc34)CC2)cc1
InChIKey: GWZZVWUEKGSPEF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 526.59, ALogP 3.09, HBA 7, HBD 1, PSA 93.11, QED 0.4
Compound (SMILES): Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NC3=NCCS3)c2)cc1
InChIKey: UMYJDYIJDNJMLT-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 389.5, ALogP 2.65, HBA 5, HBD 1, PSA 78.84, QED 0.87
Compound (SMILES): CCN(CCCNC(=O)CN1C(=O)COc2ccccc21)c1ccccc1
InChIKey: HMXMKGFAJOGSPU-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.45, ALogP 2.44, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): CC(=O)Nc1cc(C(=O)N(C)Cc2ccco2)ccc1Sc1ccc(Cl)cc1
InChIKey: ACLHHSXTBPKXHE-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 414.91, ALogP 5.31, HBA 4, HBD 1, PSA 62.55, QED 0.59
Compound (SMILES): CCOC(=O)c1nc(NCCc2ccccc2)sc1C
InChIKey: PWMKNXQNIPVSRQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.39, ALogP 3.28, HBA 5, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): O=C(Nc1cccnc1Cl)c1cc2c(s1)-c1ccccc1OC2
InChIKey: VTVDJABBRNFHDM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 342.81, ALogP 4.61, HBA 4, HBD 1, PSA 51.22, QED 0.69
Compound (SMILES): COc1ccc(-c2noc(CCC(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)n2)cc1
InChIKey: TUPKRMNNUUAPMH-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 467.55, ALogP 3.15, HBA 7, HBD 1, PSA 83.73, QED 0.46