lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(CC2(CO)CCCN(Cc3cc(F)ccc3-n3cccn3)C2)c1
InChIKey: PZOHQFFSBCHYAH-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 409.51, ALogP 3.84, HBA 5, HBD 1, PSA 50.52, QED 0.64
Compound (SMILES): CCC(Oc1ccccc1)C(=O)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1
InChIKey: IKIHJVJWZYYSGE-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 389.41, ALogP 4.79, HBA 6, HBD 1, PSA 90.39, QED 0.49
Compound (SMILES): COc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2cc(OC)c(OC)cc2Br)s1.[Cl-]
InChIKey: AUQOEHRZSCIYAL-UHFFFAOYSA-M
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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 513.44, ALogP 5.93, HBA 6, HBD 1, PSA 56.49, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC3)cc1C
InChIKey: SDUQTFVVWCVVOO-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 301.41, ALogP 3.59, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): Cc1ccccc1-c1cc2nc(-c3ccc([N+](=O)[O-])cc3)cc(O)n2n1
InChIKey: DVERNFIMRUPLIJ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 11929 nM (pChEMBL 4.920000076293945)
Descriptors: MW 346.35, ALogP 3.99, HBA 6, HBD 1, PSA 93.56, QED 0.45
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)c2cc(C(F)(F)F)nc3ccccc23)c(=O)n(Cc2ccccc2)c1=O
InChIKey: RMNQTQVBOHIKLD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 512.44, ALogP 2.78, HBA 9, HBD 1, PSA 126.28, QED 0.31
Compound (SMILES): O=C(O)C1Nc2cc(C(F)(F)F)ccc2S(=O)(=O)N1
InChIKey: DPVNNSBJAQRXLF-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.23, ALogP 0.82, HBA 4, HBD 3, PSA 95.5, QED 0.71
Compound (SMILES): COc1cccc(OCC(=O)Nc2ccncc2)c1
InChIKey: CQLZGGJPBHSYCO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 258.28, ALogP 2.11, HBA 4, HBD 1, PSA 60.45, QED 0.89
Compound (SMILES): COc1cc(C2=NOC(C(=O)N3CCN(c4ccc(F)cc4)CC3)C2)cc(OC)c1OC
InChIKey: QKXAMLBOJCXPTF-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 443.48, ALogP 2.69, HBA 7, HBD 0, PSA 72.83, QED 0.68
Compound (SMILES): O=S1(=O)N=C(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc21
InChIKey: ROSAICUUBFNABG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.5, ALogP 2.42, HBA 5, HBD 1, PSA 95.91, QED 0.85
Compound (SMILES): COc1ccc(CNC(=O)CCSc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)cc1
InChIKey: ZKSRKUOSGUBESH-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 491.49, ALogP 4.7, HBA 7, HBD 1, PSA 82.57, QED 0.36
Compound (SMILES): COc1ccc(OCc2cc(C(=O)NCCN3CCCC(O)C3)no2)c(Cl)c1
InChIKey: WKDGOHCBRPSYPC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 409.87, ALogP 2.1, HBA 7, HBD 2, PSA 97.06, QED 0.69
Compound (SMILES): CN(C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2C2CCCCC2)cc1
InChIKey: CKILCXCVCLCKBM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 436.58, ALogP 4.7, HBA 6, HBD 1, PSA 67.23, QED 0.45
Compound (SMILES): Cc1ccc(CSc2nsc(C)c2C#N)cc1
InChIKey: KVMOSXBFOCPTTB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 260.39, ALogP 3.92, HBA 4, HBD 0, PSA 36.68, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)Cn2cccc2)c(Br)c1
InChIKey: XUNXPQYQOQPOEY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 293.16, ALogP 3.2, HBA 2, HBD 1, PSA 34.03, QED 0.93
Compound (SMILES): Cc1ccc(-c2nnc(-c3ccc(NC(=O)c4cccs4)cc3)o2)cc1
InChIKey: XHQJBDFPICAKHJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.43, ALogP 5.03, HBA 5, HBD 1, PSA 68.02, QED 0.55
Compound (SMILES): CCCn1c(C2CCCN2c2nc(-c3ccc(C)cc3)cs2)nc2cc(Cl)c(N3CCCCC3)cc21
InChIKey: VJURLYBKCXSDSY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 520.15, ALogP 7.86, HBA 6, HBD 0, PSA 37.19, QED 0.26
Compound (SMILES): Brc1ccccc1C1CC(c2ccccc2)=Nc2ccccc2N1
InChIKey: OYPYNBIEJNOOCJ-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 377.29, ALogP 6.13, HBA 2, HBD 1, PSA 24.39, QED 0.57
Compound (SMILES): CCCC(=O)NCCc1cc2c(C)ccc(C)c2nc1O
InChIKey: SEVXEDCOJCANHE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 286.38, ALogP 3.02, HBA 3, HBD 2, PSA 62.22, QED 0.89
Compound (SMILES): CCc1nc(SCC(=O)Nc2cc(C)on2)c2c(C)c(C)sc2n1
InChIKey: YXPSRRCAFSYXGO-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 362.48, ALogP 3.9, HBA 7, HBD 1, PSA 80.91, QED 0.55
Compound (SMILES): Cc1cc(C(=O)NN=C(Cc2ccccc2)Cc2ccccc2)c(C)o1
InChIKey: LGMXHOBKIOCNOU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 346.43, ALogP 4.47, HBA 3, HBD 1, PSA 54.6, QED 0.53
Compound (SMILES): CCCCCCC1=Cc2cc(OC)c(OC)cc2C(C(C(C)=O)C(=O)OCC)O1
InChIKey: DKKHEPSSWBSDPM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 404.5, ALogP 4.85, HBA 6, HBD 0, PSA 71.06, QED 0.3
Compound (SMILES): COC(=O)NN=C(S)Nc1ccccc1
InChIKey: UROUUNKYTALZBU-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 225.27, ALogP 1.66, HBA 3, HBD 3, PSA 62.72, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(=O)O)cc2)cc1S(=O)(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: RELSKAQDDODSBI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 455.45, ALogP 3.65, HBA 6, HBD 3, PSA 155.71, QED 0.36
Compound (SMILES): CCOc1ccc(-c2cn3c(n2)sc2cc(C(=O)NCCc4ccc(OC)cc4OC)ccc23)cc1
InChIKey: HBIZJZHYPDAQDS-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 501.61, ALogP 5.6, HBA 7, HBD 1, PSA 74.09, QED 0.28
Compound (SMILES): COc1ccccc1/C=C/C(=O)c1ccc(NC(C)=O)cc1
InChIKey: ASDDMCAZRJHKBL-FMIVXFBMSA-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 295.34, ALogP 3.55, HBA 3, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)C2c2ccccn2)cc1
InChIKey: CLDDGNXOTYBOHN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 412.44, ALogP 2.07, HBA 7, HBD 2, PSA 109.19, QED 0.45
Compound (SMILES): O=C(CSc1n[nH]c2c3ccccc3nc-2n1)OCc1ccccc1
InChIKey: GFHBOSTXFSACKB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 350.4, ALogP 3.29, HBA 6, HBD 1, PSA 80.76, QED 0.44
Compound (SMILES): Cn1c(=O)c2c(SCc3ccccn3)nc(C3CC3)nc2n(C)c1=O
InChIKey: TXMWQQXWHOKZBO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 355.42, ALogP 1.59, HBA 8, HBD 0, PSA 82.67, QED 0.52
Compound (SMILES): COc1cccc(C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c1
InChIKey: HKTKWXDSSQNEDD-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to 6H-Flag-tagged Tev-BRPF1 (622-738 aa) (unknown origin) by TR-FRET competitive assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 311.34, ALogP 2.14, HBA 5, HBD 1, PSA 65.26, QED 0.81
Compound (SMILES): O=S(=O)(Cc1ccccc1)c1nnnn1-c1ccccc1
InChIKey: OSGGKOOYEDWDJN-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 300.34, ALogP 1.64, HBA 6, HBD 0, PSA 77.74, QED 0.73
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2cc(-c3cc(C)ccc3O)[nH]n2)c1
InChIKey: ILBLHNNMEZEFRQ-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.38, ALogP 3.96, HBA 3, HBD 3, PSA 78.01, QED 0.68
Compound (SMILES): CCCc1cc(=O)oc2cc(C)c3c(-c4cccc(OC)c4)coc3c12
InChIKey: MIAXLZHORQUWNJ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 348.4, ALogP 5.48, HBA 4, HBD 0, PSA 52.58, QED 0.46
Compound (SMILES): CCn1c(C)cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1C
InChIKey: BEIMIPWNJDMEAX-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 346.41, ALogP 2.15, HBA 5, HBD 0, PSA 76.45, QED 0.8
Compound (SMILES): Cc1ccc(-c2nc(NCc3ccco3)n(C(=O)c3ccco3)n2)cc1
InChIKey: NTLCDQYVGVSHIC-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 348.36, ALogP 3.74, HBA 7, HBD 1, PSA 86.09, QED 0.59
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc(NC(=O)CC)cc2)CC1
InChIKey: IKMOZMPFOLVYNM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.39, ALogP 1.95, HBA 4, HBD 1, PSA 78.95, QED 0.91
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1
InChIKey: UDIIFBCMTUQJEY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.28, ALogP 5.95, HBA 3, HBD 1, PSA 59.31, QED 0.41
Compound (SMILES): O=C(Cc1cccs1)NCc1ccc(F)cc1
InChIKey: MDMWKXBMIDPICX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 249.31, ALogP 2.75, HBA 2, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): COc1ccc(-n2ncc(C(=O)NCc3ccccc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: NNAWKRMIPPFGEJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 490.6, ALogP 4.93, HBA 6, HBD 1, PSA 85.69, QED 0.53
Compound (SMILES): Cc1ccccc1[S+]([O-])Cc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)o1
InChIKey: BMHFCWBOAUGGDI-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 426.49, ALogP 3.09, HBA 5, HBD 0, PSA 89.96, QED 0.59
Compound (SMILES): CCc1nnc(NC(=O)c2nc(S(C)(=O)=O)ncc2Cl)s1
InChIKey: UFNVYHGOKJMEKN-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 347.81, ALogP 1.2, HBA 8, HBD 1, PSA 114.8, QED 0.83
Compound (SMILES): CC(C)N(C(=O)Nc1ccc2nsnc2c1)C(C)C
InChIKey: KGGMLLZHZZVHJN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 278.38, ALogP 3.34, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): Cc1cccc(Cc2cnc(NC(=O)CN3C(=O)/C(=C/c4ccccc4)SC3=S)s2)c1
InChIKey: HSLDQFAYUIANNU-UNOMPAQXSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 465.63, ALogP 4.88, HBA 6, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): O=C(NC1CC(=O)N(c2ccc(F)cc2)C1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: DDDCKJUEDLYNOM-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 447.49, ALogP 1.38, HBA 5, HBD 1, PSA 96.02, QED 0.75
Compound (SMILES): COc1ccc(-c2oc3ccccc3c(=O)c2OCC(=O)O)cc1
InChIKey: LDWKDLOTHUWDOO-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 326.3, ALogP 2.93, HBA 5, HBD 1, PSA 85.97, QED 0.78
Compound (SMILES): O=S(=O)(NCC(c1ccccc1)N1CCc2ccccc21)c1ccc(Cl)cc1
InChIKey: FPDCHAUBOPUSAY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 412.94, ALogP 4.42, HBA 3, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): COc1cccc(N2CCN(C(=O)c3ccc4c(Cl)c5c(nc4c3)CCCC5)CC2)c1
InChIKey: PORGIKGTNAVRGC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 435.96, ALogP 4.74, HBA 4, HBD 0, PSA 45.67, QED 0.6
Compound (SMILES): COc1cccc(-c2nnc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n23)c1
InChIKey: RKKIQNASXMHKON-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 400.41, ALogP 3.91, HBA 6, HBD 0, PSA 61.42, QED 0.46
Compound (SMILES): CSc1snc(SCC(N)=O)c1C#N
InChIKey: YNUXXVYWLRMLJK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 245.35, ALogP 1.31, HBA 6, HBD 1, PSA 79.77, QED 0.81
Compound (SMILES): Cn1c(C(=O)N2CCc3ccccc32)cc2c(=O)n3ccccc3nc21
InChIKey: FGXMSFJDUKNKAD-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.37, ALogP 2.39, HBA 5, HBD 0, PSA 59.61, QED 0.53
Compound (SMILES): Cn1c(SC2C(=O)CC(C)(C)CC2=O)nnc1-c1ccco1
InChIKey: BBTVCOYXEQQQBG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.39, ALogP 2.49, HBA 7, HBD 0, PSA 77.99, QED 0.81
Compound (SMILES): CC(=O)Nc1cccc(OCC(=O)Nc2ccc(F)cc2)c1
InChIKey: MWXQRNJKMHHKND-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 302.31, ALogP 2.8, HBA 3, HBD 2, PSA 67.43, QED 0.89
Compound (SMILES): Cc1cccc(NC(=O)Nc2cccc(F)c2)n1
InChIKey: BMVINAOUIFVSRZ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 245.26, ALogP 3.17, HBA 2, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CSc2nnc3n2C(C)(C)Cc2ccccc2-3)CC1
InChIKey: QHRLIQVZSCVBLO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 463.61, ALogP 3.69, HBA 7, HBD 0, PSA 63.49, QED 0.54
Compound (SMILES): COC(=O)CCCCCN1C(=O)NC(CC2CC2)C(C(=O)OCc2ccccc2)=C1C
InChIKey: RGYWYKFZJVUVHX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.53, ALogP 3.93, HBA 5, HBD 1, PSA 84.94, QED 0.43
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc(CSCc3ccc(C)cc3)o2)cc1OC
InChIKey: BQHCKOVJOSGULT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425.55, ALogP 5.01, HBA 5, HBD 1, PSA 60.7, QED 0.49
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1N(CC)CC
InChIKey: DCLQTFNCZUBZIT-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 317.39, ALogP 2.3, HBA 7, HBD 0, PSA 73.14, QED 0.76
Compound (SMILES): Cc1cc(NC(=O)/C=C/c2ccc(Br)cc2)no1
InChIKey: GGHJJTVMOTZYFP-QPJJXVBHSA-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 307.15, ALogP 3.4, HBA 3, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)C2C3C=CC(C3)C2C(=O)O)n1
InChIKey: HOYZZNPPDNTLNZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 350.4, ALogP 1.71, HBA 6, HBD 2, PSA 105.59, QED 0.6
Compound (SMILES): COc1ccc(-n2c(=S)[nH]c3cc(C(=O)Nc4ccc(C)c(F)c4)ccc3c2=O)c(OC)c1
InChIKey: FFLSCKNQLIYUMN-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 465.51, ALogP 4.77, HBA 6, HBD 2, PSA 85.35, QED 0.42
Compound (SMILES): CC1CCN(C(=O)c2cc(-c3ccc(Cl)c(Cl)c3)on2)CC1
InChIKey: UWMFHPGFSLKBNU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.22, ALogP 4.52, HBA 3, HBD 0, PSA 46.34, QED 0.81
Compound (SMILES): Clc1ccc(SCc2cc(N3CCOCC3)nc(-c3ccccn3)n2)cc1
InChIKey: QRAVHOBHERRTSC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.92, ALogP 4.32, HBA 6, HBD 0, PSA 51.14, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)Cn2cccn2)cc1
InChIKey: RSQDOJRZIJKRQI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 200.24, ALogP 2.07, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): O=S(=O)(NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)c1cccs1
InChIKey: APYVRWRPZHPAJR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 446.57, ALogP 3.12, HBA 6, HBD 1, PSA 65.54, QED 0.6
Compound (SMILES): COc1ccc(OCCC(=O)Nc2cc(C)on2)cc1
InChIKey: RTTLBLGLADRXMV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 276.29, ALogP 2.4, HBA 5, HBD 1, PSA 73.59, QED 0.88
Compound (SMILES): CCCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1CC
InChIKey: OHLZRKAWQZXTNZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 525.63, ALogP 3.57, HBA 7, HBD 1, PSA 114.9, QED 0.42
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C(c1ccc(O)c(O)c1)N1C(=N2)C(Nc2ccccc2)=Nc2ccccc21
InChIKey: NWCSVPLYCSMGDA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 512.57, ALogP 6.39, HBA 8, HBD 3, PSA 98.27, QED 0.24
Compound (SMILES): O=C(CCc1nc2ccccc2s1)NC1CCOC1=O
InChIKey: PELNAXORNCTVTG-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 290.34, ALogP 1.66, HBA 5, HBD 1, PSA 68.29, QED 0.87
Compound (SMILES): CN1/C(=C/C(=O)c2nc(S(C)(=O)=O)ncc2Cl)C(C)(C)c2ccccc21
InChIKey: SMUCIPZRAXPYHT-OQLLNIDSSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.88, ALogP 3.03, HBA 6, HBD 0, PSA 80.23, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CC(=O)Nc2ccc3c(c2)OCCO3)CC1
InChIKey: FUAAWFFGYJOXMV-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 383.45, ALogP 2.23, HBA 6, HBD 1, PSA 63.27, QED 0.85
Compound (SMILES): O=S(=O)(NC(=Nc1ccccn1)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: AJISAZFKIUTHJF-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 406.29, ALogP 4.45, HBA 4, HBD 1, PSA 71.42, QED 0.51
Compound (SMILES): CCOC(=O)C=C(C(=O)OCC)C(=O)OCC
InChIKey: PMHBYAGKMHEFPA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 244.24, ALogP 0.6, HBA 6, HBD 0, PSA 78.9, QED 0.22
Compound (SMILES): O=C(CSc1ccc2ccccc2c1)NCCc1ccc(O)c(O)c1
InChIKey: GHZCKDRULRJZIA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.44, ALogP 3.7, HBA 4, HBD 3, PSA 69.56, QED 0.47
Compound (SMILES): COc1ccc(-n2c(C)c(C(C)=O)c3cc(OC(=O)c4ccc(C)cc4)ccc32)cc1
InChIKey: BFWATXBBUHHISK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 413.47, ALogP 5.68, HBA 5, HBD 0, PSA 57.53, QED 0.24
Compound (SMILES): Cc1ccccc1C(=O)c1cccn1CC(=O)NCc1ccccc1Cl
InChIKey: GSVDGGTUOJALAL-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 366.85, ALogP 4, HBA 3, HBD 1, PSA 51.1, QED 0.67
Compound (SMILES): CCOC(=O)c1c(C)oc2nc(C)nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c12
InChIKey: PSNIYADOJYFVIN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 448.45, ALogP 4.36, HBA 7, HBD 0, PSA 71.7, QED 0.55
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CCC(CNS(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: ZKWOYPBHXXDBBX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 472.01, ALogP 2.73, HBA 5, HBD 1, PSA 96.02, QED 0.69
Compound (SMILES): Cc1ccc(/C=C/C(=O)N2CCc3ccccc3C2)cc1
InChIKey: OYMYPUTVEZWFAQ-ZHACJKMWSA-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 277.37, ALogP 3.59, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccc2c(c1)OCO2
InChIKey: QAEGTFCYFNBWKB-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 378.35, ALogP 4.29, HBA 4, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): Cc1cc(C)c(C(N)=O)c(SCC(=O)c2cc(C)c(C)cc2C)n1
InChIKey: KRDFYTGEIMUNHM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.46, ALogP 3.7, HBA 4, HBD 1, PSA 73.05, QED 0.66
Compound (SMILES): COC(=O)c1cccc(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c1C
InChIKey: UUOOHLNWZXCKLT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 420.44, ALogP 1.92, HBA 7, HBD 1, PSA 111.24, QED 0.71
Compound (SMILES): CCc1nn(-c2cc(Cl)ccc2OC)c2c1C(=O)CCC2
InChIKey: ZCKHZURODHRPRB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.78, ALogP 3.62, HBA 4, HBD 0, PSA 44.12, QED 0.87
Compound (SMILES): N#Cc1ccsc1NC(=O)COC(=O)c1cc2ccccc2cc1O
InChIKey: HPQNRFINRZQSMY-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 352.37, ALogP 3.27, HBA 6, HBD 2, PSA 99.42, QED 0.7
Compound (SMILES): CCC1=C2CC[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)/C(=N/CCOC)OC(=O)N2C1=O
InChIKey: KHUVOONXERYEFI-KULLRTCOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 493.56, ALogP 2.74, HBA 7, HBD 0, PSA 105.58, QED 0.43
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(C(=O)NCc2ccccc2)CC1
InChIKey: CIJLTJDCESBAAY-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 351.45, ALogP 2.72, HBA 2, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): CCCNC(=O)C1CCN(C(=O)N2CC(C)Oc3ccccc32)CC1
InChIKey: NLJNOFNGTRVADL-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 345.44, ALogP 2.63, HBA 3, HBD 1, PSA 61.88, QED 0.92
Compound (SMILES): CC(Oc1ccc(F)cc1)C(=O)Oc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1
InChIKey: FLJNVHAZJQTMLM-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 725.1 nM (pChEMBL 6.139999866485596)
Descriptors: MW 429.47, ALogP 4.02, HBA 5, HBD 0, PSA 72.91, QED 0.42
Compound (SMILES): CNC(=O)/C(C#N)=C/c1c(N(Cc2ccccc2)Cc2ccccc2)nc2c(C)cccn2c1=O
InChIKey: AGWIFZLTLNLBNL-XQNSMLJCSA-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 463.54, ALogP 3.86, HBA 6, HBD 1, PSA 90.5, QED 0.33