lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc(C(=O)Nc2ncccc2O)sc1C
InChIKey: IKCSSRDSTDUSJA-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 262.33, ALogP 2.97, HBA 4, HBD 2, PSA 62.22, QED 0.89
Compound (SMILES): CCOc1ccc(Nc2oc(-c3ccccc3Cl)nc2C#N)cc1
InChIKey: OJEOPNIUOBBBAJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.78, ALogP 5.01, HBA 5, HBD 1, PSA 71.08, QED 0.71
Compound (SMILES): COC(=O)c1c(NC(=O)C2CCCCC2C(=O)O)sc2c1CCCCC2
InChIKey: AMPUZJDFTNGAOY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 379.48, ALogP 3.63, HBA 5, HBD 2, PSA 92.7, QED 0.62
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc(OC)c1OC
InChIKey: MGMMHFVYMJBHOV-RMKNXTFCSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 531.63, ALogP 2.99, HBA 8, HBD 1, PSA 106.64, QED 0.49
Compound (SMILES): CCCCNC(=O)CCn1c(=O)c2ccccc2n(Cc2cc(C)ccc2C)c1=O
InChIKey: SBGYTDRGYXNOOP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 407.51, ALogP 3.13, HBA 5, HBD 1, PSA 73.1, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccc(Br)cc1F
InChIKey: OBBMMVFFSMZQSY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 460.33, ALogP 2.9, HBA 5, HBD 2, PSA 87.74, QED 0.66
Compound (SMILES): FC(F)(F)c1cccc(NC(S)=NCc2ccccc2)c1
InChIKey: XQFCQFPQTMQVIC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.34, ALogP 4.6, HBA 1, HBD 2, PSA 24.39, QED 0.48
Compound (SMILES): COc1ccccc1OCCN1C(=O)S/C(=C\c2ccco2)C1=O
InChIKey: XPIVNEOAXHZTSV-PTNGSMBKSA-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 345.38, ALogP 3.4, HBA 6, HBD 0, PSA 68.98, QED 0.75
Compound (SMILES): CN(C(=O)COc1ccccc1)c1nnc(-c2ccncc2)s1
InChIKey: OEHQPVHJPLYRKW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 326.38, ALogP 2.64, HBA 6, HBD 0, PSA 68.21, QED 0.72
Compound (SMILES): CCN1CCN(C(=O)N(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: LYEVAMCUULCOPU-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 435.98, ALogP 3.6, HBA 4, HBD 0, PSA 60.93, QED 0.72
Compound (SMILES): Cl.NC(CCC(=O)O)C(=O)O
InChIKey: RPAJSBKBKSSMLJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 183.59
Compound (SMILES): Cc1ccc(OCC(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)cc1
InChIKey: FBZGAKWXNYLQHL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 453.95, ALogP 4.79, HBA 4, HBD 3, PSA 79.46, QED 0.47
Compound (SMILES): c1ccc2c(OCCCCN3CCCC3)cccc2c1
InChIKey: GAUZOGMZSRGFOV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 269.39, ALogP 4.09, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCN(C)Cc3ccccc3)ccc2c1=O
InChIKey: QLDVRSAYMOPQHU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 436.56, ALogP 3.13, HBA 5, HBD 2, PSA 87.2, QED 0.45
Compound (SMILES): CC(C)(C)C(=O)NC(n1cnccc1=O)C(Cl)(Cl)Cl
InChIKey: VHTMSIJIUKOPDY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.61, ALogP 2.27, HBA 4, HBD 1, PSA 63.99, QED 0.85
Compound (SMILES): Cc1cc2n(n1)C(c1ccc3c(c1)OCO3)Nc1c(C)cccc1-2
InChIKey: OBURCWCCBGTUBS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.36, ALogP 3.87, HBA 5, HBD 1, PSA 48.31, QED 0.74
Compound (SMILES): CCOC(=O)Nc1nnc(-c2ccc(OC)cc2)s1
InChIKey: WRJFHXIIVVSWIV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 279.32, ALogP 2.78, HBA 6, HBD 1, PSA 73.34, QED 0.93
Compound (SMILES): COc1cc(C(=O)N2CCN(c3ccccn3)CC2)cc(OC)c1OC
InChIKey: FCSIXXHVPJCRTN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 2753 nM (pChEMBL 5.559999942779541)
Descriptors: MW 357.41, ALogP 2.07, HBA 6, HBD 0, PSA 64.13, QED 0.82
Compound (SMILES): O=C(Nc1ccccc1NC(=O)NC1CCCCC1)NC1CCCCC1
InChIKey: RVIIJPOKNODJMF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.49, ALogP 4.6, HBA 2, HBD 4, PSA 82.26, QED 0.63
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)c1ccc(Br)o1
InChIKey: GFEKIYDIDOQAOJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.22, ALogP 3.6, HBA 2, HBD 1, PSA 42.24, QED 0.9
Compound (SMILES): COc1ccc(OC2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIKey: PKAQFWDCXQBKEJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 347.44, ALogP 2.93, HBA 4, HBD 0, PSA 55.84, QED 0.83
Compound (SMILES): COc1ccc(N2CCOCC2)c(NC(=O)c2cccnc2)c1
InChIKey: QMZWDELKHYMLMH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.36, ALogP 2.18, HBA 5, HBD 1, PSA 63.69, QED 0.94
Compound (SMILES): CCc1nnc(NC(=O)C=C(C)C)s1
InChIKey: GWCVTXRGOWISCA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 211.29, ALogP 2.01, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): COc1ccc(-c2ccc(SC)nn2)cc1
InChIKey: OAGCSHGAWZMHJP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 232.31, ALogP 2.87, HBA 4, HBD 0, PSA 35.01, QED 0.76
Compound (SMILES): C=CCNC(=S)NNC(=O)c1ccc(=O)n(Cc2ccc(Cl)cc2Cl)c1
InChIKey: BOCHCVAAHOTMTA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 411.31, ALogP 2.5, HBA 4, HBD 3, PSA 75.16, QED 0.4
Compound (SMILES): O=C(O)c1cccc(COc2cccc3ccccc23)c1
InChIKey: DNEWINHTWSXKJK-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 278.31, ALogP 4.12, HBA 2, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)CCC2=O)c(C)n1Cc1ccccc1
InChIKey: JRESCQKIRPOOEM-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 324.38, ALogP 2.48, HBA 4, HBD 0, PSA 59.38, QED 0.63
Compound (SMILES): Cc1cc(OCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)ccc1Cl
InChIKey: POLYHOZBMWHCQQ-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 374.89, ALogP 4.72, HBA 4, HBD 1, PSA 62.12, QED 0.84
Compound (SMILES): CCCCCCOc1ccc(N2C(=O)CC(NCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIKey: UDRHRFVJXOUUQK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 459.57, ALogP 2.71, HBA 6, HBD 2, PSA 118.8, QED 0.39
Compound (SMILES): COC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1
InChIKey: FHRFYYRLSIONME-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 279.3, ALogP 2.72, HBA 5, HBD 0, PSA 57.01, QED 0.69
Compound (SMILES): CCCC(=O)OCCNc1cc(SCc2ccco2)c2nonc2c1[N+](=O)[O-]
InChIKey: AFPCFKRBRCPEOR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 406.42, ALogP 3.77, HBA 10, HBD 1, PSA 133.53, QED 0.17
Compound (SMILES): COc1cccc(-c2ccc(NC(=O)C3CCCN(CCCn4cccn4)C3)cc2)c1
InChIKey: KNSJONRHRWFWHY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.54, ALogP 4.3, HBA 5, HBD 1, PSA 59.39, QED 0.59
Compound (SMILES): O=C(Nc1nnc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)s1)c1ccco1
InChIKey: GLZXGUXOCZEFFP-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 437.48, ALogP 2.03, HBA 8, HBD 1, PSA 108.64, QED 0.61
Compound (SMILES): O=C1CCCc2sc3c(c2N1)CCCCC3
InChIKey: ZUKGKVKNHLJLCX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 235.35, ALogP 3.29, HBA 2, HBD 1, PSA 29.1, QED 0.69
Compound (SMILES): CCOCN(C(=O)Cn1c(COC)nc2ccccc21)c1c(C)cccc1CC
InChIKey: UAJJUVKGYZGRNV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 395.5, ALogP 4.08, HBA 5, HBD 0, PSA 56.59, QED 0.51
Compound (SMILES): C=CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1c(C)nn(-c2ccccc2)c1Cl
InChIKey: NVXZNWKYSLXZGH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 410.86, ALogP 3.65, HBA 7, HBD 1, PSA 103.16, QED 0.6
Compound (SMILES): CN(Cc1ccc(C(C)(C)C)cc1)C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1
InChIKey: GPEYCXXPEDTRDL-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  424 nM (pChEMBL 6.373000144958496)
Descriptors: MW 450.63, ALogP 3.27, HBA 5, HBD 0, PSA 66.92, QED 0.68
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1c(C)oc2ncnc(N3CCOCC3)c12
InChIKey: QYWQIJOYGJXMSG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 410.43, ALogP 2.8, HBA 8, HBD 1, PSA 106.79, QED 0.64
Compound (SMILES): CCN1C(=O)S/C(=C\c2ccc(N3CCOCC3)cc2C)C1=O
InChIKey: INDDLKMOXVTJBT-PTNGSMBKSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 332.43, ALogP 2.89, HBA 5, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): CCCCCC(=O)Nc1ccc2oc(-c3cncc(Br)c3)nc2c1
InChIKey: AZWHAHPYYFTORT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 388.27, ALogP 5.17, HBA 4, HBD 1, PSA 68.02, QED 0.59
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)N3CCCC3)o2)cc1
InChIKey: SYLAAWWVRFMQJX-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 319.39, ALogP 2.46, HBA 6, HBD 0, PSA 68.46, QED 0.79
Compound (SMILES): COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1Cc1ccc2c(c1)OCO2
InChIKey: MHMSMJSRUGBZRJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 597.66, ALogP 5.44, HBA 9, HBD 0, PSA 108.44, QED 0.28
Compound (SMILES): SC1=NC2=C(CCCC2)C2(CCCCC2)N1
InChIKey: BNFUEZMEJGCGKN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 236.38, ALogP 3.41, HBA 2, HBD 2, PSA 24.39, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)C(C(=O)Nc1ccc(F)c(Cl)c1)CC(=O)N2
InChIKey: TXQUWQHQJWIHGM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 378.79, ALogP 3.56, HBA 4, HBD 2, PSA 76.66, QED 0.85
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)c1
InChIKey: GYDANRBYKNUBIE-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 361.47, ALogP 5.24, HBA 4, HBD 1, PSA 46.4, QED 0.54
Compound (SMILES): O=C(O)C1C2C=CC(C2)C1C(=O)OCC1CCCO1
InChIKey: JODYRQMUZSXWIR-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 266.29, ALogP 1.23, HBA 4, HBD 1, PSA 72.83, QED 0.61
Compound (SMILES): CCCCn1ccc(O)c(Cc2ccc(F)cc2)c1=O
InChIKey: BPGSZOAGSRWDLA-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 275.32, ALogP 3.08, HBA 3, HBD 1, PSA 42.23, QED 0.91
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)c1
InChIKey: IIVFQIWIHKVKTD-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 447.9, ALogP 3.37, HBA 7, HBD 1, PSA 107.48, QED 0.55
Compound (SMILES): Cc1ccc(CN2CC(C(=O)O)CC2=O)cc1
InChIKey: NBQXYAJLUDQSNV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 233.27, ALogP 1.43, HBA 2, HBD 1, PSA 57.61, QED 0.86
Compound (SMILES): CNC(=O)NC(=O)C(C)Oc1ccccc1F
InChIKey: DSNALRHFGMSUTF-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 240.23, ALogP 1.05, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): O=C(Cn1cnc2ccccc2c1=O)NCC(=O)N1CCC2(CC1)OCCO2
InChIKey: ATEJFPOMTBAUTO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.41, ALogP -0.12, HBA 7, HBD 1, PSA 102.76, QED 0.79
Compound (SMILES): COCCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@]12C(=O)Nc1ccccc12
InChIKey: JSRBSYGVUOXATR-HSZRJFAPSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 434.4, ALogP 1.78, HBA 8, HBD 2, PSA 130.09, QED 0.36
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)NCc1ccccc1
InChIKey: YQBDBDHKAYEANT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 283.42, ALogP 3.91, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): COc1ccc(NC(=O)N/C=C/c2ccccc2)cc1
InChIKey: PRCPVKZCFOBMFO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 268.32, ALogP 3.49, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): COc1ccc(C(=O)NNC(=O)CSc2nnc(COc3ccccc3)n2C)cc1
InChIKey: WEXBQIHSIQXGKZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 427.49, ALogP 1.96, HBA 8, HBD 2, PSA 107.37, QED 0.42
Compound (SMILES): Cc1oc(C)c2c(=O)cc(-c3ccc4c(c3)OCO4)cc(OC(=O)c3ccccc3Cl)c12
InChIKey: RPEIVJFFBSGXRV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 448.86, ALogP 5.68, HBA 6, HBD 0, PSA 74.97, QED 0.38
Compound (SMILES): COc1cccc(CCNC(=O)c2cc(COc3c(F)cccc3F)on2)c1
InChIKey: NHIHUQOANCMACE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.37, ALogP 3.51, HBA 5, HBD 1, PSA 73.59, QED 0.64
Compound (SMILES): CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21
InChIKey: DCBWEHWTEIIGQW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 485.56, ALogP 2.33, HBA 7, HBD 1, PSA 106.94, QED 0.5
Compound (SMILES): Cc1ccc(N=C(S)N2CCC(N(C)CC3CCCO3)CC2)cc1C
InChIKey: ZRGBARZITUOYIE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 361.56, ALogP 3.8, HBA 3, HBD 1, PSA 28.07, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)c2ccc(C)cc2)cc1
InChIKey: SWVLEZBOJRWRJB-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 268.32, ALogP 2.38, HBA 2, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): O=C(CCn1c(=S)oc2ccccc21)NC1CCCCC1
InChIKey: MRQLHOZXZYTOQL-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.42, ALogP 3.8, HBA 4, HBD 1, PSA 47.17, QED 0.87
Compound (SMILES): Cn1c(N2CCCC2)nc2c1c(=O)n(Cc1cccc(F)c1)c(=O)n2C
InChIKey: GGCQUPWIAOIJAY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 357.39, ALogP 1.22, HBA 7, HBD 0, PSA 65.06, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2)cc1
InChIKey: OIECWUVIVYHSMW-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 362.43, ALogP 5.08, HBA 3, HBD 2, PSA 71.34, QED 0.68
Compound (SMILES): Cc1ccccc1-c1cncnc1NCCc1cnc[nH]1
InChIKey: BSCARCSGTYRBLA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 279.35, ALogP 2.83, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): CC1=NC(C)=C(C(=O)OC(C)C)C(c2ccc(C)o2)/C1=C(\O)OC(C)C
InChIKey: AWBDPDMZZWXRBX-KNTRCKAVSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.44, ALogP 4.57, HBA 6, HBD 1, PSA 81.26, QED 0.61
Compound (SMILES): Cc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1cccs1
InChIKey: IDSOXAQJFPSJOP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.48, ALogP 6.24, HBA 4, HBD 1, PSA 55.13, QED 0.46
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1)NC1CCCCCC1
InChIKey: JVXRWUDXLWDMID-OUKQBFOZSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4162 nM (pChEMBL 5.380000114440918)
Descriptors: MW 279.41, ALogP 3.3, HBA 2, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): Cc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(N)=O)cc2)cc1
InChIKey: UGXMGPFCNOPGTN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.4, ALogP 3.57, HBA 3, HBD 2, PSA 85.32, QED 0.71
Compound (SMILES): CC1=C(C(=O)NCc2ccccc2)C(c2cccs2)n2ncnc2N1
InChIKey: YKHYIUKAEVWOSY-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. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 351.44, ALogP 2.94, HBA 6, HBD 2, PSA 71.84, QED 0.76
Compound (SMILES): O=C(O)Cn1nnn(-c2ccccc2)c1=S
InChIKey: PWQHUIMOJOPERX-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 236.26, ALogP 0.88, HBA 6, HBD 1, PSA 72.94, QED 0.8
Compound (SMILES): O=C(NNS(=O)(=O)c1cc(Cl)ccc1Cl)C1CCN(Cc2ccccc2)CC1
InChIKey: JMVQMXVVOQRMPW-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 442.37, ALogP 3.22, HBA 4, HBD 2, PSA 78.51, QED 0.67
Compound (SMILES): CCOc1ccccc1NC(C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: VUZHYNUNASVZLG-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 437.46, ALogP 4.38, HBA 5, HBD 2, PSA 62.83, QED 0.67
Compound (SMILES): Cl.OC(CN1CCCCCC1)CN(c1ccccc1)c1ccccc1
InChIKey: UXIDKMMPAMXAFA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 324.47, ALogP 4.06, HBA 3, HBD 1, PSA 26.71, QED 0.87
Compound (SMILES): CCCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(C)cc1
InChIKey: HTVQQOPIPCYOMJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 358.47, ALogP 2.29, HBA 7, HBD 0, PSA 61.82, QED 0.66
Compound (SMILES): CCN1CCCC1CNC(=O)Cn1cccc1C(=O)c1ccccc1C
InChIKey: SPRXMIWRUQJVDZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.47, ALogP 2.63, HBA 4, HBD 1, PSA 54.34, QED 0.78
Compound (SMILES): CCC1(C(=O)OC)NC(c2ccco2)C2C(=O)N(c3ccccc3)C(=O)C21
InChIKey: CSSBPZDYBJWQFO-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 368.39, ALogP 2.05, HBA 6, HBD 1, PSA 88.85, QED 0.66
Compound (SMILES): CCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccs2)cc1
InChIKey: RDEKXTZJYGXVNJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 354.45, ALogP 2.41, HBA 5, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): CN(C(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1)C1CCCCC1
InChIKey: CNQRGSHEOJLDJP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 339.46, ALogP 2.73, HBA 3, HBD 1, PSA 69.72, QED 0.92
Compound (SMILES): CCCCn1nnnc1NCc1ccc(C)s1
InChIKey: WLCXGXCRPIDYJR-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.36, ALogP 2.46, HBA 6, HBD 1, PSA 55.63, QED 0.86
Compound (SMILES): COc1cc(/C=C/c2nc(O)nc(O)c2[N+](=O)[O-])ccc1OCCC(C)C
InChIKey: XLGVHOHUSLLTHV-GQCTYLIASA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 375.38, ALogP 3.4, HBA 8, HBD 2, PSA 127.84, QED 0.53
Compound (SMILES): O=C(CN(CC1CCCO1)C(=O)CCC(=O)Nc1nccs1)NCc1ccc2c(c1)OCO2
InChIKey: OKACNQIWDIJHSA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 474.54, ALogP 1.91, HBA 8, HBD 2, PSA 119.09, QED 0.54
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)N2C3CCC2CC(NC(=O)C2CC2)C3)cc1
InChIKey: DBJBBEZQEUDKEL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 392.48, ALogP 1.68, HBA 5, HBD 1, PSA 92.78, QED 0.77
Compound (SMILES): CC1=C(C(=O)Nc2cccnc2)C(c2cccnc2)n2ncnc2N1
InChIKey: XUIVHJSFGVQBHY-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 333.36, ALogP 2, HBA 7, HBD 2, PSA 97.62, QED 0.76
Compound (SMILES): COc1cc(S(=O)(=O)N2CCOCC2)cc(C(=O)c2nccn2C)c1OC
InChIKey: MWAYXULAVARHBM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 395.44, ALogP 0.69, HBA 8, HBD 0, PSA 99.96, QED 0.66
Compound (SMILES): CC1Cc2cc(C3(O)C(=O)c4ccccc4C3=O)ccc2N1
InChIKey: PMUBPCAHYRLYBT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 293.32, ALogP 2.31, HBA 4, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4cccnc4)c3)CC2)cc1
InChIKey: JCYSKWDKOFDAPL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.5, ALogP 3.87, HBA 6, HBD 1, PSA 91.61, QED 0.47
Compound (SMILES): COc1c(NC(C)=O)c2ccccc2c2ccccc12
InChIKey: WRKYPBXLNCCOCV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 265.31, ALogP 3.96, HBA 2, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): Cc1ccc(-n2c(=O)c3c(C)c(C)sc3n(Cc3cc(=O)n4ccccc4n3)c2=O)cc1C
InChIKey: KLQGMJAALSYNHX-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 458.54, ALogP 3.5, HBA 8, HBD 0, PSA 78.37, QED 0.41
Compound (SMILES): CSc1ccc(CN(C)CC(=O)NC(C)c2ccccc2)cc1
InChIKey: GARWYNGZYULIQU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 328.48, ALogP 3.72, HBA 3, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): Cc1sc2nc(CN(C(=O)c3cccs3)C3CCCC3)nc(O)c2c1C
InChIKey: VIPSCCHIYMLZNW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.53, ALogP 4.66, HBA 6, HBD 1, PSA 66.32, QED 0.71
Compound (SMILES): CC1OC2(C)OC(=N)C1(C#N)C(C#N)(C#N)C2c1ccccc1
InChIKey: ZGSIUXJGHMMDAO-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 306.32, ALogP 2.46, HBA 6, HBD 1, PSA 113.68, QED 0.86
Compound (SMILES): CCOC(=O)C(NC(C)=O)(Nc1cccc(F)c1)C(F)(F)F
InChIKey: SACQLGGECWDETR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 322.26, ALogP 2.2, HBA 4, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): CC1CCN(CC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: PQFYRVWGPJEZFF-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 308.43, ALogP 4.02, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): Cc1cc(=O)oc2c(C)c(OC(C)C(=O)NCCCN3CCCC3=O)ccc12
InChIKey: OHTSLANPOODUIA-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.45, ALogP 2.31, HBA 5, HBD 1, PSA 88.85, QED 0.58