lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC1CCCCN1C(=O)COc1cc(=O)n(C)c2ccccc12
InChIKey: ZBWTWXBDXFXINE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.41, ALogP 2.71, HBA 4, HBD 0, PSA 51.54, QED 0.87
Compound (SMILES): COCCN1Cc2cccc(C(=O)NC(C)CCc3ccco3)c2C1=O
InChIKey: CBSZNLPZFBPATF-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 356.42, ALogP 2.63, HBA 4, HBD 1, PSA 71.78, QED 0.79
Compound (SMILES): Clc1ccc(Cn2c(/C=C/c3ccco3)nc3ccccc32)cc1
InChIKey: BTOQWDRFJMDMEZ-VAWYXSNFSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.81, ALogP 5.5, HBA 3, HBD 0, PSA 30.96, QED 0.49
Compound (SMILES): O=C(CSc1nc(O)c(Cc2ccccc2)c(O)n1)c1ccccc1
InChIKey: FXYMDWDXHLIIFO-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 352.42, ALogP 3.45, HBA 6, HBD 2, PSA 83.31, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(Cc3nc(O)c4c5c(sc4n3)CCCC5)CC2)cc1
InChIKey: DMSMBEWXODRRQU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 458.61, ALogP 3.09, HBA 7, HBD 1, PSA 86.63, QED 0.65
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2nnc(CC(C)C)s2)c(C)c1
InChIKey: IEBHKPVWBNNSNZ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.49, ALogP 3.46, HBA 5, HBD 1, PSA 71.95, QED 0.91
Compound (SMILES): O=C1NC(c2ccccc2)=C(c2nc3ccccc3s2)C(c2ccccc2)N1
InChIKey: SMBRLEUCIAAKQD-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 383.48, ALogP 5.22, HBA 3, HBD 2, PSA 54.02, QED 0.51
Compound (SMILES): COc1ccc(CCn2nnnc2C(CC(C)C)N2CCN(c3ncccn3)CC2)cc1OC
InChIKey: KDHDGLCSXSBWSY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 466.59, ALogP 2.63, HBA 10, HBD 0, PSA 94.32, QED 0.45
Compound (SMILES): CCN(CC)c1ccc(C2C3=C(O)CCCC3=NC(C)=C2C(=O)OCCOC)cc1
InChIKey: FUMFVNYGXXFKER-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.53, ALogP 4.53, HBA 6, HBD 1, PSA 71.36, QED 0.5
Compound (SMILES): C=CCNC(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1
InChIKey: LRXXUMMEOVYVMJ-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 345.83, ALogP 3.43, HBA 4, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC
InChIKey: GDKBAIOAVDOQES-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 338.38, ALogP 2.55, HBA 6, HBD 0, PSA 71.06, QED 0.81
Compound (SMILES): CCCOc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2CCCOCC)cc1OC
InChIKey: AAPDXRXFWHZHLN-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 446.59, ALogP 3.96, HBA 5, HBD 0, PSA 68.31, QED 0.48
Compound (SMILES): COc1ccc(OCC(O)CN2CCCCCC2)cc1
InChIKey: QULICQLUVMPRQF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 279.38, ALogP 2.31, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): O=C(NCC1CCCO1)c1ccc([N+](=O)[O-])s1
InChIKey: NYPNLZQKDXZPCN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 256.28, ALogP 1.57, HBA 5, HBD 1, PSA 81.47, QED 0.65
Compound (SMILES): CCC(C)(C)n1nnnc1C(C(C)C)N(Cc1ccco1)Cc1cc2cc3c(cc2nc1O)OCO3
InChIKey: YWCSZAIDMGDGMX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 492.58, ALogP 4.79, HBA 10, HBD 1, PSA 111.56, QED 0.35
Compound (SMILES): CCCNS(=O)(=O)c1ccc(CCC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIKey: HZSJURQSESEOGY-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 404.49, ALogP 2.35, HBA 5, HBD 2, PSA 93.73, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCCCC2)cc1
InChIKey: OFMWCZQKDYLGRA-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high throughput screening assay to identify enhancers of beta-glucosidase activity. (Class of assay: confirmatory) [Related pubchem assays: 784 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.46, ALogP 3.48, HBA 4, HBD 2, PSA 86.71, QED 0.84
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C(c1ccc(Br)s1)C(C#N)=C(N)O2
InChIKey: DAQPBWLCOLAKPG-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 413.3, ALogP 4.22, HBA 6, HBD 1, PSA 76.86, QED 0.68
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CN2CCC(NC(=O)c3cccc(F)c3)CC2)c1
InChIKey: JVMNOSIVRDMOOI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 443.52, ALogP 3.46, HBA 5, HBD 2, PSA 79.9, QED 0.62
Compound (SMILES): O=C1C2ON(c3ccccc3)C(c3ccccn3)C2C(=O)N1c1ccc(Br)cc1
InChIKey: PXQSRQFGAHTJNW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 450.29, ALogP 3.9, HBA 5, HBD 0, PSA 62.74, QED 0.57
Compound (SMILES): Cc1cc(C)n(C(=O)C(C)N2C(=O)c3ccccc3C2=O)n1
InChIKey: UEZOICZTUUDXEJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 297.31, ALogP 1.82, HBA 5, HBD 0, PSA 72.27, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1cccc(NC(=O)/C=C/c2ccco2)n1
InChIKey: YUFJMFXVUUMVCA-GFULKKFKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.35, ALogP 3.57, HBA 5, HBD 2, PSA 97.37, QED 0.66
Compound (SMILES): COc1cc2c3c(c1)-c1c(sn(-c4cc(OC)ccc4OC)c1=S)C(C)(C)N3C(=O)C2=O
InChIKey: RSOSJPDPFCKOPL-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 468.56, ALogP 4.74, HBA 8, HBD 0, PSA 70, QED 0.41
Compound (SMILES): Cc1ccc(-n2c(S)nnc2CNc2cccc(Cl)c2)cc1
InChIKey: BYLYFTZBGWQRML-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.84, ALogP 4.13, HBA 5, HBD 2, PSA 42.74, QED 0.71
Compound (SMILES): Cc1ccc(C)c(-c2cc(C(=O)NNC(S)=NCC(C)C)c3ccccc3n2)c1
InChIKey: KSZGCRVMRORIEQ-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 406.56, ALogP 4.69, HBA 3, HBD 3, PSA 66.38, QED 0.25
Compound (SMILES): CCCNC(=O)Cn1cnc2sc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)c(C)c2c1=O
InChIKey: FMFSAAZXMBJVFX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 474.54, ALogP 2.57, HBA 9, HBD 2, PSA 120.78, QED 0.49
Compound (SMILES): Clc1ccc(OCc2nn3c(-c4ccncc4)nnc3s2)cc1
InChIKey: WQKDOLLJIOGYHA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.8, ALogP 3.48, HBA 7, HBD 0, PSA 65.2, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)CSc2ccc(-c3ccccc3)nn2)cc1
InChIKey: LCDSCDPGCCCYGI-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 320.42, ALogP 4.43, HBA 4, HBD 0, PSA 42.85, QED 0.52
Compound (SMILES): C=CCOC(=O)CSCC(NC(=O)OC(C)(C)C)C(=O)OCC
InChIKey: CWFJALXWVWMLHD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 347.43, ALogP 1.91, HBA 7, HBD 1, PSA 90.93, QED 0.39
Compound (SMILES): C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC(N)=O)c1
InChIKey: SUZNYLHBTIMFIY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 485.44, ALogP 2.44, HBA 6, HBD 2, PSA 135.87, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1NCC1CCCO1
InChIKey: SVMIQKHDIBFYBO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 496.59, ALogP 3.85, HBA 7, HBD 1, PSA 105.02, QED 0.39
Compound (SMILES): COC(=O)/C(=C(/F)Sc1cc(C)c(O)c(C)c1)C(F)(F)F
InChIKey: WYVZUWOMKMJFHS-PKNBQFBNSA-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 324.3, ALogP 4.02, HBA 4, HBD 1, PSA 46.53, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N1CCc2ccccc2C1)C(=O)OC(C)(C)C
InChIKey: SZHZHEUUHLAENN-SFHVURJKSA-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 440.54, ALogP 3.09, HBA 5, HBD 2, PSA 104.39, QED 0.67
Compound (SMILES): O=C(c1cc(-c2ccccc2O)on1)N1CCCC1
InChIKey: FRGGQQUFNUTKFI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.28, ALogP 2.28, HBA 4, HBD 1, PSA 66.57, QED 0.9
Compound (SMILES): CCOC(=O)c1c(-c2ccc(Br)cc2)c[nH]c1SCC(=O)NCCc1ccc(OC)cc1
InChIKey: PUNBKPUNSDCBMR-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 517.45, ALogP 5.08, HBA 5, HBD 2, PSA 80.42, QED 0.29
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cc(-c3ccncc3)nc3ccc(Cl)cc23)CC1
InChIKey: IFKBEFPQEZBSBY-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 430.92, ALogP 2.67, HBA 5, HBD 0, PSA 83.47, QED 0.64
Compound (SMILES): O=S1(=O)CCN2C=Nc3sc4c(c3C2=N1)CCCC4
InChIKey: ZHUKZIGQZDWMSC-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 295.39, ALogP 1.69, HBA 5, HBD 0, PSA 62.1, QED 0.73
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(F)c(F)c3)n2)cc1
InChIKey: CUQBLPWFKHAAND-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 501.54, ALogP 5.15, HBA 6, HBD 2, PSA 97.39, QED 0.37
Compound (SMILES): CC(=O)C1=C(C)NC(SCc2cccc3ccccc23)=C(C#N)C1c1ccco1
InChIKey: JKIMHFDUQLHSGD-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 400.5, ALogP 5.65, HBA 5, HBD 1, PSA 66.03, QED 0.6
Compound (SMILES): COCC(C)NCc1cccc([N+](=O)[O-])c1.O=C(O)C(=O)O
InChIKey: LSQQBMNTNHUQGO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 224.26, ALogP 1.72, HBA 4, HBD 1, PSA 64.4, QED 0.59
Compound (SMILES): N#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1
InChIKey: NEHULJRCZBWBNO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 412.54, ALogP 0.69, HBA 6, HBD 0, PSA 101.79, QED 0.68
Compound (SMILES): COc1cc(S(=O)(=O)Nc2c(C)cc(C)cc2C)ccc1Cl
InChIKey: LFQYZLJIGOUIKM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 339.84, ALogP 4.07, HBA 3, HBD 1, PSA 55.4, QED 0.91
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2ccccc2CC[N+](=O)[O-])c1
InChIKey: CDBOVUJVTMSCMF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 298.34, ALogP 3.37, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): Cc1cc(C)cc(Nc2c([N+](=O)[O-])nn(-c3cccc(Cl)c3)[n+]2[O-])c1
InChIKey: KCPZWQWRPZDEDM-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 359.77, ALogP 3.43, HBA 6, HBD 1, PSA 99.93, QED 0.33
Compound (SMILES): O=C(Oc1cccc(O)c1)C1CCCCC1
InChIKey: JYLGRVRTPXZJMM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 220.27, ALogP 2.88, HBA 3, HBD 1, PSA 46.53, QED 0.62
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(OCC(=O)c3ccccc3)c2)c1
InChIKey: AJYQFUOOARCJQI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.4, ALogP 4.21, HBA 4, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): Cc1nc2cc(-c3cccc(Cl)c3)nn2c(N2CCN(C(=O)c3ccco3)CC2)c1C
InChIKey: ZSFRRVQIGLSTAI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 435.92, ALogP 4.22, HBA 6, HBD 0, PSA 66.88, QED 0.48
Compound (SMILES): Cc1cc(C)cc(C(=O)NCc2ccncc2)c1
InChIKey: JROSDBYIFZWPBP-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 240.31, ALogP 2.63, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): Cc1ccccc1CSc1nc(O)c2ccccc2n1
InChIKey: KYXLLWUXIZJLDW-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 282.37, ALogP 3.94, HBA 4, HBD 1, PSA 46.01, QED 0.58
Compound (SMILES): CC1=CC(C)(C)N2C(=O)C3(SCC(=O)N3c3ccc(O)cc3)c3cc(C)cc1c32
InChIKey: PQUSMSKDJBVHID-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 406.51, ALogP 4.18, HBA 4, HBD 1, PSA 60.85, QED 0.77
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)NC1=S
InChIKey: OECZLWRANYIPRP-ATVHPVEESA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 396.47, ALogP 3.43, HBA 4, HBD 2, PSA 78.87, QED 0.55
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])ccc1O
InChIKey: QIPBXAPEILSKBV-VMPITWQZSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 386.36, ALogP 2.81, HBA 7, HBD 2, PSA 128, QED 0.32
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(C(=O)c3c(N)n(C)c(=O)n(C)c3=O)cc12
InChIKey: ZFWWKLJAMKVFFR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 395.44, ALogP 1.61, HBA 9, HBD 1, PSA 104.91, QED 0.53
Compound (SMILES): CCn1c(=O)cc(OCC(=O)N2CCc3ccccc32)c2ccccc21
InChIKey: VLHZGZWUUIFANR-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 348.4, ALogP 2.99, HBA 4, HBD 0, PSA 51.54, QED 0.73
Compound (SMILES): O=C(O)CCCCCNc1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12
InChIKey: RZQCYMUHAPYLQP-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 347.33, ALogP 3.71, HBA 6, HBD 2, PSA 135.61, QED 0.4
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1NC(=O)C1CC=CCC1C(=O)O
InChIKey: VEBSCRVMSVWHTE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.29, ALogP 4.85, HBA 3, HBD 3, PSA 95.5, QED 0.59
Compound (SMILES): COc1cccc(C(=O)Nc2c(F)c(F)c(F)c(F)c2F)c1
InChIKey: AKWMEJZBPQAAGX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 317.21, ALogP 3.64, HBA 2, HBD 1, PSA 38.33, QED 0.53
Compound (SMILES): Cn1c(N)c(C(=O)CCl)c(=O)n(C)c1=O
InChIKey: QZIHPCABEPSLMA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 231.64, ALogP -0.91, HBA 6, HBD 1, PSA 87.09, QED 0.53
Compound (SMILES): Brc1ccc(-c2noc(COc3ccc4c(c3)CCC4)n2)o1
InChIKey: SEQJTKZHTHPWMC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 361.2, ALogP 4.16, HBA 5, HBD 0, PSA 61.29, QED 0.7
Compound (SMILES): Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1cccc(Cl)c1
InChIKey: WKUMWTSCQJZAMF-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 357.2, ALogP 3.83, HBA 5, HBD 1, PSA 90.06, QED 0.63
Compound (SMILES): CCN(CC)C(=O)CSc1nc(O)cc(=O)n1CC
InChIKey: KTUWXRSRTSWALI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 285.37, ALogP 0.93, HBA 6, HBD 1, PSA 75.43, QED 0.62
Compound (SMILES): CCOCCCn1c(=S)[nH]c2cc(C(=O)NCCc3ccccc3)ccc2c1=O
InChIKey: OZPYCKDKSPZTMZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 411.53, ALogP 3.46, HBA 5, HBD 2, PSA 76.12, QED 0.42
Compound (SMILES): COc1cccc(-c2nc(-c3ccc(NC(=O)c4cccnc4)cc3)no2)c1
InChIKey: BDEYVAJPDUBWBW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.38, ALogP 4.06, HBA 6, HBD 1, PSA 90.14, QED 0.57
Compound (SMILES): COC(=O)Cc1ccc2oc(-c3cccnc3)nc2c1
InChIKey: OUSZKUMKCHJTCZ-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 268.27, ALogP 2.61, HBA 5, HBD 0, PSA 65.22, QED 0.68
Compound (SMILES): CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)N1c2ccccc2NC(=O)C1(C)C
InChIKey: SWHFPKSJFKTKQA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 525.65, ALogP 5.43, HBA 7, HBD 1, PSA 89.35, QED 0.27
Compound (SMILES): CCOCCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(C(C)CC)C1=O
InChIKey: NXMWDIAMHSUDBC-LGMDPLHJSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 460.63, ALogP 3.84, HBA 8, HBD 1, PSA 75.94, QED 0.35
Compound (SMILES): Cc1ccc(C2(c3ccc(C)cc3)NC(=O)N(Cc3c(C)noc3C)C2=O)cc1
InChIKey: MQIJNGSCMRNNPQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 3.9, HBA 4, HBD 1, PSA 75.44, QED 0.69
Compound (SMILES): CCNc1nc(Cl)nc(NNC(=O)C(C)Oc2ccccc2)n1
InChIKey: YUVHOEPYVDSSLC-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 336.78, ALogP 1.87, HBA 7, HBD 3, PSA 101.06, QED 0.66
Compound (SMILES): COc1cccc(N(C(=O)c2cc[nH]n2)C2(C(=O)Nc3c(C)cccc3C)CCCCC2)c1
InChIKey: RVVNVPIBGYMNNV-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: uHTS identification of compounds activating TNAP in the absence of phosphate acceptor performed in luminescent assay. (Class of assay: confirmatory) [Related pubchem assays: 813, 518, 1548, 1450 ]
Measurement: EC50 = 52870 nM (pChEMBL 4.28000020980835)
Descriptors: MW 446.55, ALogP 5.02, HBA 4, HBD 2, PSA 87.32, QED 0.56
Compound (SMILES): O=C1/C(=C/c2ccccn2)SC(=S)N1CCc1ccccc1
InChIKey: OBNSFDFJWQICGV-QINSGFPZSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 326.45, ALogP 3.53, HBA 4, HBD 0, PSA 33.2, QED 0.64
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2csc(-c3ccc(Cl)cc3)n2)c(Cl)c1Cl
InChIKey: RNPLQYHKEPYJSS-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 432.78, ALogP 6.23, HBA 4, HBD 0, PSA 47.03, QED 0.49
Compound (SMILES): O=C(c1ccccc1)c1ccc(OCC(O)CN2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1
InChIKey: GZTNOEQJECMPQC-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 487.62, ALogP 2.01, HBA 6, HBD 1, PSA 90.39, QED 0.54
Compound (SMILES): CCn1cc(S(=O)(=O)CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21
InChIKey: ROFKOGWNNQTATK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 400.46, ALogP 2.84, HBA 6, HBD 1, PSA 86.63, QED 0.71
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccc(Cl)cc1)N(C(=O)c1cnccn1)c1ccc2c(c1)OCO2
InChIKey: SYWSGOPRJUTCDO-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 9718 nM (pChEMBL 5.010000228881836)
Descriptors: MW 492.96, ALogP 4.7, HBA 6, HBD 1, PSA 93.65, QED 0.54
Compound (SMILES): CCCOc1ccc(-c2nnc(-c3cccs3)o2)cc1
InChIKey: MXCJFYHXBSNHQY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 286.36, ALogP 4.25, HBA 5, HBD 0, PSA 48.15, QED 0.7
Compound (SMILES): O=C(Nc1ccc(N2CCCC(O)C2)cc1)c1snc2c(O)ncnc12
InChIKey: FZLJIRKFWZQKKY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 371.42, ALogP 2.01, HBA 8, HBD 3, PSA 111.47, QED 0.65
Compound (SMILES): O=C(CSc1cccc[n+]1[O-])c1ccc(-c2ccccc2)cc1
InChIKey: UDWVETSTKCQUBA-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 321.4, ALogP 3.96, HBA 3, HBD 0, PSA 44.01, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)NCCn2c(N)c(C#N)c3nc4ccccc4nc32)cc1
InChIKey: VOZQQZHMIYXGIT-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay. (Class of assay: confirmatory) [Related pubchem assays: 1476 (Cruzain without detergent), 1478 (Cruzain with detergent)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 370.42, ALogP 2.78, HBA 6, HBD 2, PSA 109.62, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(CSc2nnc(-c3ccccc3NC(=O)c3ccccc3)o2)cc1
InChIKey: ZWEBXSFCUCGYRH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 443.57, ALogP 6.58, HBA 5, HBD 1, PSA 68.02, QED 0.34
Compound (SMILES): Cn1c(SCCOc2ccccc2Cl)nnc1-c1cccs1
InChIKey: OEOUFFBFFSWZCJ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 351.88, ALogP 4.37, HBA 6, HBD 0, PSA 39.94, QED 0.49
Compound (SMILES): COc1ccccc1NC(=O)COc1ccccc1C(=O)c1cnn(-c2ccccc2)c1
InChIKey: NKAHSXOQVFYETH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 427.46, ALogP 4.13, HBA 6, HBD 1, PSA 82.45, QED 0.43
Compound (SMILES): CC(=O)c1ccc(OCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)cc1
InChIKey: AVWPYFRAYSZNQK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 391.42, ALogP 4.29, HBA 6, HBD 0, PSA 66.76, QED 0.59
Compound (SMILES): O=C(Nc1nccs1)c1cnccn1
InChIKey: YPUOXEKAMVBYLK-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 206.23, ALogP 1.19, HBA 5, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): Cc1ccc(NC(S)=Nn2cnnc2)cc1
InChIKey: LNZOLSDQZPSDRN-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 233.3, ALogP 1.75, HBA 4, HBD 2, PSA 55.1, QED 0.47
Compound (SMILES): O=C(Nc1cccc(F)c1)c1ccc(-c2ccccc2C(F)(F)F)o1
InChIKey: RPSUIZACPNBTRM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 349.28, ALogP 5.36, HBA 2, HBD 1, PSA 42.24, QED 0.65
Compound (SMILES): CC1(C)CC(OC(=O)c2ccccc2)CC(C)(C)N1
InChIKey: YEYCMBWKTZNPDH-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 261.37, ALogP 3.15, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CCN1CCN(c2cc3c(nn2)Oc2ccccc2N3C)CC1
InChIKey: WCZLZKLICVOKBC-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 311.39, ALogP 2.49, HBA 6, HBD 0, PSA 44.73, QED 0.85
Compound (SMILES): CCc1cc(C(c2ccccc2OC)N2CCOCC2)c(NC(=O)c2ccccc2)s1
InChIKey: AXIPXQWHTQSKNC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 436.58, ALogP 4.99, HBA 5, HBD 1, PSA 50.8, QED 0.57