lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=N\NC(=O)Cc1ccc([N+](=O)[O-])cc1)c1cccnc1
InChIKey: VDJVFHOKFFNWQJ-GZTJUZNOSA-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 298.3, ALogP 2.07, HBA 5, HBD 1, PSA 97.49, QED 0.52
Compound (SMILES): Cc1cc(C)n2nc(SCC(=O)N/N=C/c3ccccn3)nc2n1
InChIKey: WLWHIIHSJNPZSB-CAOOACKPSA-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 341.4, ALogP 1.38, HBA 8, HBD 1, PSA 97.43, QED 0.43
Compound (SMILES): Cc1onc(-c2ccc(Cl)cc2Cl)c1-c1csc(N/N=C/c2ccccc2)n1
InChIKey: WQLGHLTWIUDPQB-AUEPDCJTSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 429.33, ALogP 6.53, HBA 6, HBD 1, PSA 63.31, QED 0.29
Compound (SMILES): CC1=[N+](C)N(c2ccccc2)C(=O)C1/N=C/c1c(Cl)cccc1Cl
InChIKey: NUHLJLPQJFXWKP-SRZZPIQSSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.25, ALogP 3.85, HBA 2, HBD 0, PSA 35.68, QED 0.6
Compound (SMILES): C/C(=N\O)C(C)(C)Nc1ccc(Br)cc1
InChIKey: FAQQORAEHCBLGB-RIYZIHGNSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 271.16, ALogP 3.49, HBA 3, HBD 2, PSA 44.62, QED 0.5
Compound (SMILES): Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3cccnc3)c3nc4ccccc4nc23)c1
InChIKey: BQBUSGQYLDUXNV-VULFUBBASA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 442.5, ALogP 3.59, HBA 8, HBD 1, PSA 116.12, QED 0.43
Compound (SMILES): CCCCOc1ccc(/N=C/c2cccs2)cc1
InChIKey: YKWZPEXMPOURHU-FOWTUZBSSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 259.37, ALogP 4.68, HBA 3, HBD 0, PSA 21.59, QED 0.55
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(SCc2cc(O)[nH]n2)=C(C#N)C1c1cccs1
InChIKey: DEVRXPVQENSXDS-OBGWFSINSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.5, ALogP 4.21, HBA 8, HBD 3, PSA 114.52, QED 0.62
Compound (SMILES): COc1cc(/C=N\NC(=O)Cn2nnc3ccccc32)cc(OC)c1OC
InChIKey: MVYPWRQAXNXLAH-GRSHGNNSSA-N
Target: 3C-like protease (SINGLE PROTEIN), Infectious bronchitis virus
UniProt: Q3Y5H1
Assay: PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screening assay to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro). (Class of assay: confirmatory) [Related pubchem assays: 1706 (Primary screening assay.), 1879 (Single concentration confirmatory assay.), 1859 (Summary AID.)]
Measurement: IC50 = 5179 nM (pChEMBL 5.289999961853027)
Descriptors: MW 369.38, ALogP 1.61, HBA 8, HBD 1, PSA 99.86, QED 0.5
Compound (SMILES): COc1ccccc1/C=C/C(=O)NCC(=O)N/N=C/c1ccc2c(c1)OCO2
InChIKey: BPVZHVGNNDFMGB-GOBVOVFGSA-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 381.39, ALogP 1.7, HBA 6, HBD 2, PSA 98.25, QED 0.43
Compound (SMILES): CCCc1c(C(=O)N/N=C/c2ccccc2OCc2ccc(F)cc2)nnn1-c1nonc1N
InChIKey: AOLSJUJKMUSBGS-BRJLIKDPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 464.46, ALogP 2.67, HBA 10, HBD 2, PSA 146.34, QED 0.28
Compound (SMILES): Cc1ccc(CN2CCN(/N=C/c3ccc(C(=O)O)cc3)CC2)cc1
InChIKey: CXDBXMSOGOSCJY-KGENOOAVSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 337.42, ALogP 2.84, HBA 4, HBD 1, PSA 56.14, QED 0.85
Compound (SMILES): COc1ccc(C)cc1-n1nnnc1SC/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIKey: LZFQTBHVBSVCPL-LGMDPLHJSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 419.47, ALogP 3.44, HBA 9, HBD 2, PSA 125.53, QED 0.28
Compound (SMILES): CO/C(O)=C/C1=NCCSC1=O
InChIKey: ZIFGXAAJMICNNP-GQCTYLIASA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 187.22, ALogP 0.75, HBA 5, HBD 1, PSA 58.89, QED 0.65
Compound (SMILES): CO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)C1c1cn(Cc2ccc(Br)cc2)nc1-c1ccccc1
InChIKey: LLJSAYDTENQBGU-COOPMVRXSA-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 532.44, ALogP 6.34, HBA 6, HBD 1, PSA 76.71, QED 0.39
Compound (SMILES): CC(=O)Nc1sc(N/N=C/c2ccc(N(C)C)cc2)nc1-c1ccc(C)cc1
InChIKey: AMJOXYDPIOLHMR-LPYMAVHISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.52, ALogP 4.59, HBA 6, HBD 2, PSA 69.62, QED 0.47
Compound (SMILES): Nc1nnc(CC(=O)N/N=C/c2ccccc2OCc2ccccc2F)s1
InChIKey: PBMQTGVBSHLVPP-UFFVCSGVSA-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 385.42, ALogP 2.53, HBA 7, HBD 2, PSA 102.49, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=N/NC1=NCCN1
InChIKey: KVTJKIWNHJRDBI-NTUHNPAUSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 6950 nM (pChEMBL 5.159999847412109)
Descriptors: MW 233.23, ALogP 0.48, HBA 6, HBD 2, PSA 91.92, QED 0.45
Compound (SMILES): C/C(CC(=O)NC(C)C)=N\NC(=O)COc1cc(C)c(Br)cc1Br
InChIKey: QKHLRZMPFNRHRU-RGVLZGJSSA-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 463.17, ALogP 3.31, HBA 4, HBD 2, PSA 79.79, QED 0.48
Compound (SMILES): CCc1c(C(=O)N/N=C/c2c[nH]nc2-c2ccc(F)cc2)csc1C
InChIKey: VSZVQVNTYDWDHD-ZVBGSRNCSA-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 356.43, ALogP 3.91, HBA 4, HBD 2, PSA 70.14, QED 0.54
Compound (SMILES): CCCCCCOc1ccc(/C(C)=N/NC2=NCCN2)cc1[N+](=O)[O-]
InChIKey: AKJVZFLOSQWOMV-DEDYPNTBSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.42, ALogP 2.83, HBA 7, HBD 2, PSA 101.15, QED 0.31
Compound (SMILES): CCn1cc(/C=N/NC(=O)c2cc3c(ccc4ccccc43)o2)c2ccccc21
InChIKey: SZNCZUXIWJOQGY-AFUMVMLFSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 381.44, ALogP 5.32, HBA 4, HBD 1, PSA 59.53, QED 0.34
Compound (SMILES): Cc1ccsc1/C=N/N(C)c1cnc2ccccc2n1
InChIKey: HSOGRXYJWDCVNZ-RQZCQDPDSA-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 282.37, ALogP 3.47, HBA 5, HBD 0, PSA 41.38, QED 0.55
Compound (SMILES): CN(c1ccc([N+](=O)[O-])cc1/C=N/NC(=O)COc1ccccc1)C1CCCCC1
InChIKey: LPAXYLXDCLVQJS-HZHRSRAPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.47, ALogP 3.89, HBA 6, HBD 1, PSA 97.07, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(/N=C\c2cccnc2)CC1.Cl
InChIKey: BREAZECSCKHQGZ-YEBWQKSTSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.37, ALogP 2.25, HBA 5, HBD 0, PSA 40.96, QED 0.81
Compound (SMILES): CCCn1/c(=N/C(C)=O)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIKey: BNGPWYAPLYVNFQ-CAPFRKAQSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 335.37, ALogP 1.69, HBA 6, HBD 0, PSA 92.52, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(C(=O)N/N=C(\C)c3cccnc3)c3ccccc3n2)cc1
InChIKey: MZSQKZQRGUVQMY-JVWAILMASA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 396.45, ALogP 4.46, HBA 5, HBD 1, PSA 76.47, QED 0.4
Compound (SMILES): COc1ccccc1/C=N/Nc1cc(C)nc(N2CCOCC2)n1
InChIKey: NIQGSAWMLHWKQL-LDADJPATSA-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 327.39, ALogP 2.08, HBA 7, HBD 1, PSA 71.87, QED 0.67
Compound (SMILES): CCCOc1ccc(/C=N/NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: SEXWTFNVJFIGFP-HZHRSRAPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 449.96, ALogP 3.43, HBA 5, HBD 1, PSA 88.07, QED 0.49
Compound (SMILES): O=C(CNC(=O)c1cccs1)N/N=C/c1cccc(Br)c1
InChIKey: XDGXLDQPSSIXMY-CAOOACKPSA-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 366.24, ALogP 2.39, HBA 4, HBD 2, PSA 70.56, QED 0.63
Compound (SMILES): CC(C)C1SC(N/N=C/c2ccco2)=NC1=O
InChIKey: ZIOXQNNCYOZFTK-WUXMJOGZSA-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 = 199526.2 nM (pChEMBL 3.700000047683716)
Descriptors: MW 251.31, ALogP 1.86, HBA 5, HBD 1, PSA 66.96, QED 0.66
Compound (SMILES): CC(=O)/C(=N\Nc1ccccc1)Sc1nnc(-c2ccccc2)n1-c1ccccc1
InChIKey: REKSWJJWCCQHDP-XTCLZLMSSA-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 = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 413.51, ALogP 5.04, HBA 7, HBD 1, PSA 72.17, QED 0.21
Compound (SMILES): CCOC(=O)c1c(/N=C/c2ccc(O)cc2O)sc2c1CCC2
InChIKey: KUHASHMLHNOWSX-GIJQJNRQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.39, ALogP 3.58, HBA 6, HBD 2, PSA 79.12, QED 0.66
Compound (SMILES): C(=C/c1ccccc1)\C=N\Nc1nncc(-c2ccccc2)n1
InChIKey: ZOPNKPSYCZGIKB-CIOYMBLNSA-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 301.35, ALogP 3.65, HBA 5, HBD 1, PSA 63.06, QED 0.58
Compound (SMILES): COc1ccc(CC(=O)N/N=C/C=C/c2cccc([N+](=O)[O-])c2)cc1OC
InChIKey: SBCWZYDVFQSFID-PHNSAVJNSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 369.38, ALogP 2.97, HBA 6, HBD 1, PSA 103.06, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)N/N=C\c2ccc(OC(=O)c3cccs3)cc2)cn1
InChIKey: WBMSZMQPUXITOY-NHDPSOOVSA-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 365.41, ALogP 3.43, HBA 6, HBD 1, PSA 80.65, QED 0.33
Compound (SMILES): CCCCO/C(O)=C1\C(C)=Nc2ncnn2C1c1cc(OC)ccc1OC
InChIKey: AMDVXHRQEAMYFN-FBMGVBCBSA-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 372.43, ALogP 3.58, HBA 8, HBD 1, PSA 90.99, QED 0.59
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)Nc1ccccc1
InChIKey: VVTAECLNQBMYGB-NTEUORMPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 259.33, ALogP 3.21, HBA 3, HBD 2, PSA 53.49, QED 0.65
Compound (SMILES): COc1cccc(/N=C/C2=C(O)OC3(CCCCC3)OC2=O)c1
InChIKey: ZEJAEHPZXPYFKT-WOJGMQOQSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 317.34, ALogP 3.4, HBA 6, HBD 1, PSA 77.35, QED 0.68
Compound (SMILES): CCOc1ccc(/C=N/OCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: ARWXJLJCYFYERH-VXLYETTFSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.35, ALogP 2.8, HBA 6, HBD 1, PSA 78.38, QED 0.62
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc(NC(C)=O)cc2)c1
InChIKey: FIZVJKYJLJXBDH-BUVRLJJBSA-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 466.52, ALogP 3.22, HBA 6, HBD 3, PSA 125.96, QED 0.35
Compound (SMILES): C/C(=N/NC(=O)c1sc(NS(=O)(=O)c2ccc(C)cc2)nc1C)c1sc(N)nc1C
InChIKey: XCJXNSCFLOOJDD-UUYOSTAYSA-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 464.6, ALogP 3.06, HBA 9, HBD 3, PSA 139.43, QED 0.38
Compound (SMILES): COc1cccc(/N=C2\SC(C(=O)Nc3ccc(F)cc3)CC(=O)N2C)c1
InChIKey: LUKHVYWOHOTHHJ-QOCHGBHMSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.44, ALogP 3.42, HBA 5, HBD 1, PSA 71, QED 0.87
Compound (SMILES): COc1ccc(C/C(C)=N/NC(=O)c2ccncc2)cc1
InChIKey: PYRMDSIEVHGAQM-LDADJPATSA-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 283.33, ALogP 2.44, HBA 4, HBD 1, PSA 63.58, QED 0.68
Compound (SMILES): O=C(NCCCNCCCNC(=O)c1ccc(/C=N/O)nc1)c1ccc(/C=N/O)nc1
InChIKey: XMDFFSRFGLIPRG-BMNRKXRESA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 427.47, ALogP 0.62, HBA 9, HBD 5, PSA 161.19, QED 0.14
Compound (SMILES): CC1=NC2=C(C(=O)CCC2)C(c2cccnc2)/C1=C(\O)OCCOC(C)C
InChIKey: DNFZOIOJWGWKEN-DYTRJAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.45, ALogP 3.86, HBA 6, HBD 1, PSA 81.01, QED 0.61
Compound (SMILES): Cn1ccs/c1=N\C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: VJBMKJWKMYENFL-BOPFTXTBSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 301.29, ALogP 3.24, HBA 3, HBD 1, PSA 46.39, QED 0.86
Compound (SMILES): Cc1nnc(C)n1/N=C/c1ccc2c(c1)OCCO2
InChIKey: NXDHBYQPRJGAPS-RIYZIHGNSA-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 258.28, ALogP 1.55, HBA 6, HBD 0, PSA 61.53, QED 0.77
Compound (SMILES): C/C(=N/NC(=O)c1cccs1)c1ccc(N2CCOCC2)cc1
InChIKey: DMXIWCKOROCAME-AQTBWJFISA-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 329.43, ALogP 2.74, HBA 5, HBD 1, PSA 53.93, QED 0.69
Compound (SMILES): COC(=O)N/N=C\c1cccc(OC(=O)c2cccs2)c1
InChIKey: GLFXIOULYQMJSS-DHDCSXOGSA-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 304.33, ALogP 2.66, HBA 6, HBD 1, PSA 76.99, QED 0.41
Compound (SMILES): COCCNC(=O)C(=O)N/N=C(\C)CC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: YEYVMFDAODVMGL-AWQFTUOYSA-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 389.24, ALogP 1.58, HBA 5, HBD 3, PSA 108.89, QED 0.28
Compound (SMILES): Cc1ccc(-n2nc(C)c(/C=C3/C=Nc4ccccc43)c2O)cc1C
InChIKey: IUADYGKGLBCALL-WJDWOHSUSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 329.4, ALogP 4.76, HBA 4, HBD 1, PSA 50.41, QED 0.74
Compound (SMILES): O=C(N/N=C/c1ccccc1F)c1cccc2ccccc12
InChIKey: CRQONLYBIMRVLL-UDWIEESQSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 292.31, ALogP 3.74, HBA 2, HBD 1, PSA 41.46, QED 0.58
Compound (SMILES): CCOc1ccc(Br)cc1/C=N/O
InChIKey: OHTNAXRFUOZZOB-IZZDOVSWSA-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 244.09, ALogP 2.66, HBA 3, HBD 1, PSA 41.82, QED 0.5
Compound (SMILES): C/C(=N\Nc1ccc2nncn2n1)c1cccs1
InChIKey: AKGWDTKAVLAANX-MDWZMJQESA-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 258.31, ALogP 2.02, HBA 7, HBD 1, PSA 67.47, QED 0.58
Compound (SMILES): C/C(=N/NC(=O)c1ccco1)c1ccc(NC(=O)c2ccc(Br)o2)cc1
InChIKey: ODEZXCVIJIFXTD-NHDPSOOVSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 416.23, ALogP 4.04, HBA 5, HBD 2, PSA 96.84, QED 0.48
Compound (SMILES): CCOC(=O)/C(CCCN(CC)CC)=N\O.CI
InChIKey: QUJYTJMFNIBJKX-BBJSDXRSSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 230.31, ALogP 1.5, HBA 5, HBD 1, PSA 62.13, QED 0.3
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cccnc2)C2=C(O)CC(C)(C)CC2=N1
InChIKey: PVSFTAKJIOLKFC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.45, ALogP 4.48, HBA 5, HBD 1, PSA 71.78, QED 0.81
Compound (SMILES): C(=N/n1cnnc1)\c1cccc2ccccc12
InChIKey: QYIONCSOLVIVGC-LZYBPNLTSA-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 222.25, ALogP 2.31, HBA 4, HBD 0, PSA 43.07, QED 0.62
Compound (SMILES): C/C(CC(=O)NC(C)(C)C)=N\NC(=O)COc1ccc(C)cc1Br
InChIKey: QGOCAXRCODAPME-UDWIEESQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398.3, ALogP 2.93, HBA 4, HBD 2, PSA 79.79, QED 0.57
Compound (SMILES): Clc1ccc(/C=N/Nc2nn[nH]n2)cc1
InChIKey: SZFUMFNPTAQHAI-BJMVGYQFSA-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 = 2811.7 nM (pChEMBL 5.550000190734863)
Descriptors: MW 222.64, ALogP 1.3, HBA 5, HBD 2, PSA 78.85, QED 0.61
Compound (SMILES): COc1ccccc1/C=C/C(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OC
InChIKey: HNEKRFVNZRSTDT-FHWCKMEISA-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 446.3, ALogP 2.75, HBA 5, HBD 2, PSA 89.02, QED 0.37
Compound (SMILES): Cc1ccc(N(CC(=O)N/N=C/c2cccs2)S(C)(=O)=O)cc1Cl
InChIKey: QREJKRXMNKIDDY-RQZCQDPDSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.9, ALogP 2.63, HBA 5, HBD 1, PSA 78.84, QED 0.61
Compound (SMILES): CCOC(=O)N/N=C/c1ccccc1F
InChIKey: QSHDZGYYJHDJAA-KPKJPENVSA-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 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 210.21, ALogP 1.91, HBA 3, HBD 1, PSA 50.69, QED 0.61
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1ccc(Br)cc1
InChIKey: LYRMNZDILZVZGQ-RGVLZGJSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.23, ALogP 4.18, HBA 4, HBD 1, PSA 67.49, QED 0.54
Compound (SMILES): COc1ccc(/C(O)=C/C=N/c2cc(C)on2)cc1
InChIKey: MPZIJYCBGIQUAU-VXBLSONLSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 258.28, ALogP 3.29, HBA 5, HBD 1, PSA 67.85, QED 0.67
Compound (SMILES): COc1cc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)ccc1O
InChIKey: YEPNXDSKPZILNX-CXUHLZMHSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1705 nM (pChEMBL 5.769999980926514)
Descriptors: MW 385.24, ALogP 2.48, HBA 5, HBD 2, PSA 87.99, QED 0.61
Compound (SMILES): Cn1nc(C(F)(F)F)c(/C=N/OC(=O)c2ccc(Cl)cc2)c1Cl
InChIKey: CXFHMKGETYGQQE-KPSZGOFPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 366.13, ALogP 3.94, HBA 5, HBD 0, PSA 56.48, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N/N=C/c2ccc(C(=O)O)cc2)cc1
InChIKey: QJHMJRKGSKEGSU-WPWMEQJKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 522.58, ALogP 2.73, HBA 6, HBD 3, PSA 145.24, QED 0.26
Compound (SMILES): COc1ccccc1C(=O)N/N=C(\C)c1ccc(NC(=O)C2CC2)cc1
InChIKey: XCNMXJZABUANNY-LPYMAVHISA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 351.41, ALogP 3.2, HBA 4, HBD 2, PSA 79.79, QED 0.62
Compound (SMILES): O=C(O/N=C(\c1ccccc1)c1ccncc1)c1ccccc1F
InChIKey: QECOMXVWWMCVSK-RELWKKBWSA-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 320.32, ALogP 3.83, HBA 4, HBD 0, PSA 51.55, QED 0.42
Compound (SMILES): CCOc1ccc(NC(=O)C2CC(=O)N(CC)/C(=N/c3ccc4c(c3)OCO4)S2)cc1
InChIKey: QMIVUAJSUATUGM-GYHWCHFESA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 441.51, ALogP 3.79, HBA 7, HBD 1, PSA 89.46, QED 0.73
Compound (SMILES): CCOc1cc(/C=N\O)cc(Cl)c1OCC
InChIKey: SIJIYDWEUKZGFL-QPEQYQDCSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 243.69, ALogP 2.95, HBA 4, HBD 1, PSA 51.05, QED 0.49
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1O)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: RBNLUDGIPPYJIO-BUVRLJJBSA-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 = 31381.4 nM (pChEMBL 4.5)
Descriptors: MW 373.41, ALogP 3.8, HBA 4, HBD 3, PSA 90.79, QED 0.47
Compound (SMILES): CC1CCCC(C)N1/N=C/c1ccccc1Br
InChIKey: FJMJUGIZRLOEBE-MHWRWJLKSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 295.22, ALogP 4.05, HBA 2, HBD 0, PSA 15.6, QED 0.75
Compound (SMILES): COC(=O)c1cc(/N=C/c2c(O)oc3ccccc3c2=O)cc(C(=O)OC)c1
InChIKey: WGQBAJJNJVMPIJ-UFFVCSGVSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67529 nM (pChEMBL 4.171000003814697)
Descriptors: MW 381.34, ALogP 2.82, HBA 8, HBD 1, PSA 115.4, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/N2CCN(c3ccncc3S(=O)(=O)N3CCCCC3)CC2)cc1
InChIKey: BNVNCPBKNPUJEK-XQNSMLJCSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 458.54, ALogP 2.32, HBA 8, HBD 0, PSA 112.25, QED 0.37
Compound (SMILES): CC(C)NC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)CC(C)(C)C1
InChIKey: GMFOKLRSJKJOJQ-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 396.49, ALogP 3.27, HBA 5, HBD 1, PSA 83.55, QED 0.56
Compound (SMILES): O=C/C(=N\Nc1cccc(C(F)(F)F)c1)C(=O)c1ccccc1
InChIKey: IWUYMSRTEKNUKS-KGENOOAVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.27, ALogP 3.56, HBA 4, HBD 1, PSA 58.53, QED 0.3
Compound (SMILES): C=CCO/N=C/C1C(=O)CC(C)(C)CC1=O
InChIKey: HZWMFFXLNDVJDJ-MDWZMJQESA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 223.27, ALogP 1.75, HBA 4, HBD 0, PSA 55.73, QED 0.24
Compound (SMILES): CC/N=C1\SC(CC(=O)Nc2ccccc2)C(=O)N1CC
InChIKey: XDGYPDBQJRLQFF-NXVVXOECSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.4, ALogP 2.36, HBA 4, HBD 1, PSA 61.77, QED 0.91
Compound (SMILES): Cc1nc2ccccc2c(=O)n1/N=C/c1ccccc1F
InChIKey: BZQKDNMFDRKHGZ-VCHYOVAHSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 281.29, ALogP 2.73, HBA 4, HBD 0, PSA 47.25, QED 0.68
Compound (SMILES): CCO/C(O)=C\C1=Nc2cc(C)c(C)cc2NC(=O)C1
InChIKey: HEHDSOQUELODQJ-NVNXTCNLSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 274.32, ALogP 3.15, HBA 4, HBD 2, PSA 70.92, QED 0.83
Compound (SMILES): COc1ccc(/C=N/Nc2cc(C)nc(N3CCOCC3)n2)c(OC)c1
InChIKey: BTLJACXLEVCCLT-XDHOZWIPSA-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 357.41, ALogP 2.08, HBA 8, HBD 1, PSA 81.1, QED 0.63
Compound (SMILES): Cc1cc(C)cc(CSCC(=O)N/N=C/c2ccc(OCC(=O)NCc3ccco3)cc2)c1
InChIKey: ICLMNXASFXXTEO-UVHMKAGCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 465.58, ALogP 3.98, HBA 6, HBD 2, PSA 92.93, QED 0.33
Compound (SMILES): C/C(=N\NC(=O)c1c(Cl)c(C)nn1C)c1ccc(NC(=O)COc2ccc(Cl)cc2C)cc1
InChIKey: QLOCDERYYYXEIM-MZJWZYIUSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 488.38, ALogP 4.52, HBA 6, HBD 2, PSA 97.61, QED 0.38
Compound (SMILES): O=C(N/N=C/c1ccc(OCC(=O)N2CCCCC2)cc1)c1ccccc1O
InChIKey: DPMDSHXMYDEILM-HYARGMPZSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 381.43, ALogP 2.55, HBA 5, HBD 2, PSA 91.23, QED 0.59
Compound (SMILES): CC(/C=N/NC(=O)Cc1cccs1)=C\c1ccccc1
InChIKey: VBLPQSQNLKNCHD-MIBYRVNNSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 284.38, ALogP 3.5, HBA 3, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): Cc1c(/N=C2\SCC(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: URUJKTHVCBGXKN-QPLCGJKRSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 488.57, ALogP 3.05, HBA 9, HBD 0, PSA 86.53, QED 0.44