lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4ccc(OC)c(Br)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: YEDBTYHFKGIALF-ZNIBHDIESA-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 740.7, ALogP 6.31, HBA 7, HBD 0, PSA 90.31, QED 0.18
Compound (SMILES): CCOCCCn1c(=N)c(C(N)=S)cc2c(=O)n3cccc(C)c3nc21
InChIKey: FNYOQWPTWAKZSS-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 371.47, ALogP 1.5, HBA 7, HBD 2, PSA 98.4, QED 0.39
Compound (SMILES): CC(C)c1ccc(-c2nnn(Cc3nc4ccccc4s3)n2)cc1
InChIKey: HJBXRGQKQRQJET-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.44, ALogP 4.12, HBA 6, HBD 0, PSA 56.49, QED 0.56
Compound (SMILES): Fc1ccccc1CN=C(S)Nc1cccc(C(F)(F)F)c1
InChIKey: FBXAHPUMLDZSIE-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 8280 nM (pChEMBL 5.079999923706055)
Descriptors: MW 328.33, ALogP 4.74, HBA 1, HBD 2, PSA 24.39, QED 0.36
Compound (SMILES): Cc1cc(C(=O)NC2CCCc3c2cnn3-c2ccc(C)c(C)c2)n(C)n1
InChIKey: YLYBCGXZHNGCHE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 363.47, ALogP 3.34, HBA 5, HBD 1, PSA 64.74, QED 0.78
Compound (SMILES): Cc1ccc(-c2nc(NCCN3CCOCC3)c3ccccc3n2)cc1
InChIKey: LBFQUIDVSVUBSY-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 348.45, ALogP 3.35, HBA 5, HBD 1, PSA 50.28, QED 0.77
Compound (SMILES): Cc1ccc2oc(-c3cccc(NC(=O)C4CCCO4)c3)nc2c1
InChIKey: ARCSQRZNZAXFFF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 322.36, ALogP 3.92, HBA 4, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1N1CCN(c2ccc(OC)cc2)CC1
InChIKey: SNQISOQCZWRVTG-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 421.5, ALogP 3.76, HBA 7, HBD 0, PSA 64.13, QED 0.56
Compound (SMILES): COc1ccccc1Nc1ncc(-c2cccs2)s1
InChIKey: QVDLZWPCLAUSOM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.4, ALogP 4.62, HBA 5, HBD 1, PSA 34.15, QED 0.76
Compound (SMILES): CC(=O)c1cc(CC=C(C)C)c(O)cc1O
InChIKey: WIMBPCIHPXPPDB-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 220.27, ALogP 2.81, HBA 3, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): CN(C(=O)c1cccc(N2C(=O)C3CC=CCC3C2=O)c1)C1CCCCC1
InChIKey: BSDKDYMLACHGFE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 366.46, ALogP 3.55, HBA 3, HBD 0, PSA 57.69, QED 0.61
Compound (SMILES): COc1cccc(C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3OC)CC2)c1
InChIKey: RSYSTAUAUVNFFG-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 446.55, ALogP 3.39, HBA 6, HBD 1, PSA 66.93, QED 0.57
Compound (SMILES): CCCCC(CC)CN=C(N)N=C(N)NCCCCCCNC(N)=NC(N)=NCC(CC)CCCC.Cl
InChIKey: JEPAQYCCAYFOBU-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  29100 nM (pChEMBL 4.535999774932861)
Descriptors: MW 508.8, ALogP 4.26, HBA 4, HBD 10, PSA 167.58, QED 0.07
Compound (SMILES): COc1ccc(-c2nc3cnc(OC)nc3n(Cc3cccs3)c2=O)cc1
InChIKey: JHDBQQVGAVUIKM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 380.43, ALogP 2.98, HBA 8, HBD 0, PSA 79.13, QED 0.53
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1cccc2cc3ccccc3cc12
InChIKey: VZXTYHSPZZIJRW-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 332.38, ALogP 2.91, HBA 3, HBD 2, PSA 58.2, QED 0.31
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCc2ccccc2)C1c1cccnc1)c1ccco1
InChIKey: POGSBIMVYXWKSS-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.4, ALogP 3.5, HBA 5, HBD 1, PSA 83.64, QED 0.67
Compound (SMILES): COc1cc(C=O)c(Br)cc1OCc1ccc(C)cc1
InChIKey: OEFMEZNPKYBIKX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 335.2, ALogP 4.16, HBA 3, HBD 0, PSA 35.53, QED 0.77
Compound (SMILES): CC1(C)C(=O)C(c2ccccc2)=C2CN3C(=O)N(CCc4ccccc4)C(=O)C3(Cc3ccc(F)cc3)C=C21
InChIKey: BLYVIEVFMLNMLL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 520.6, ALogP 5.62, HBA 3, HBD 0, PSA 57.69, QED 0.4
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2
InChIKey: KKTASDANKZZOIJ-GQCTYLIASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 311.29, ALogP 3.26, HBA 5, HBD 0, PSA 78.67, QED 0.37
Compound (SMILES): O=C(O)CSc1ncnc2sc3c(c12)CCC3
InChIKey: ONJKWIFDXTTZGO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 266.35, ALogP 2.36, HBA 5, HBD 1, PSA 63.08, QED 0.68
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Br)cc1)NCc1cccs1
InChIKey: PGBJDOCJZGEQEM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.31, ALogP 2.99, HBA 4, HBD 1, PSA 63.24, QED 0.83
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3cn4cccnc4n3)c2)CC1
InChIKey: GDXKGQFTVDRJLP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 414.49, ALogP 2.36, HBA 7, HBD 0, PSA 93.87, QED 0.6
Compound (SMILES): CCOC(=O)c1cnn(-c2ccc(Cl)cc2)c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: FTFRUAZNRHXYCR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.94, ALogP 4.82, HBA 6, HBD 0, PSA 73.66, QED 0.65
Compound (SMILES): CCCCCCC1(C)N=C(S)N(c2ccccc2)N1
InChIKey: SICFWIJQWWRONM-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 277.44, ALogP 3.98, HBA 3, HBD 2, PSA 27.63, QED 0.61
Compound (SMILES): Oc1ccc(-c2nc(-c3ccccc3)c(-c3ccc(Br)cc3)[nH]2)cc1
InChIKey: RQDWUBPWKGKAFS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 391.27, ALogP 5.88, HBA 2, HBD 2, PSA 48.91, QED 0.46
Compound (SMILES): COc1ccc(NC(=S)/N=C(\N)Nc2nc(C)c3ccc(C)cc3n2)cc1
InChIKey: QPHMDKRQOBRGDK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.48, ALogP 3.38, HBA 4, HBD 3, PSA 97.45, QED 0.36
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)n1
InChIKey: LRHZCQDKVODEHX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 498.56, ALogP 2.31, HBA 8, HBD 1, PSA 119.83, QED 0.5
Compound (SMILES): O=C(c1ccc(F)cc1)[C@@H]1[C@@H](c2ccco2)C2(C(=O)c3ccccc3C2=O)C2c3ccccc3C=NN21
InChIKey: JFBRTGRVLAIKJV-SDVJBAMBSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 490.49, ALogP 5.22, HBA 6, HBD 0, PSA 79.95, QED 0.29
Compound (SMILES): Cc1cc(C(=O)CCl)c(C)n1CCc1ccc(F)cc1
InChIKey: HNAVZTPPCSBHJP-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4248 nM (pChEMBL 5.369999885559082)
Descriptors: MW 293.77, ALogP 3.91, HBA 2, HBD 0, PSA 22, QED 0.61
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)cc1)Nc1ccccc1C(=O)NCCCN1CCOCC1
InChIKey: OUTSZKAXSRSZIE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 488.59, ALogP 4.36, HBA 5, HBD 3, PSA 91.93, QED 0.37
Compound (SMILES): Cc1ccc(/C=C/c2ccc(=O)n(Cc3ccccc3Cl)n2)cc1
InChIKey: MLAWQUOXQLKZAF-ZHACJKMWSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.82, ALogP 4.42, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): Cc1cc(Cc2cc(Cc3cc(C)cc(C(C)(C)C)c3O)c(C)cc2C)c(O)c(C(C)(C)C)c1
InChIKey: KPIWBQQKOPSARL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 458.69, ALogP 8.11, HBA 2, HBD 2, PSA 40.46, QED 0.41
Compound (SMILES): COc1ccc(C(=O)n2nc(C)cc2Nc2ccccc2)cc1
InChIKey: LLIDJFAPQTUFDW-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 7198 nM (pChEMBL 5.139999866485596)
Descriptors: MW 307.35, ALogP 3.63, HBA 5, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): COCC(C)NC(=O)CCS(=O)(=O)c1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1
InChIKey: MKYUQMHSEIPNGO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 461.46, ALogP 2.49, HBA 7, HBD 1, PSA 107.48, QED 0.57
Compound (SMILES): O=C(Nc1ccc2c(c1)nc1n2CCN(C2CCCCC2)C1)c1ccco1
InChIKey: NUGDFQNHGFYHFK-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.45, ALogP 4.03, HBA 5, HBD 1, PSA 63.3, QED 0.76
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(=O)n(C)c1=O
InChIKey: JRXVCGDWEJPMDT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 444.45, ALogP 1.92, HBA 9, HBD 1, PSA 126.28, QED 0.37
Compound (SMILES): Cc1ccc(-c2nc(N)sc2-c2ccc(C)cc2)cc1
InChIKey: DLANDBNUPHBVOL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 280.4, ALogP 4.68, HBA 3, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): CCCCC(=O)Nc1cc(N(C)C)nc2ccccc12
InChIKey: WMOYXQAXSRDESI-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 = 9923.7 nM (pChEMBL 5)
Descriptors: MW 271.36, ALogP 3.43, HBA 3, HBD 1, PSA 45.23, QED 0.91
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21CCN(C(=O)OCc2ccccc2)CC1
InChIKey: KNLFQLBEEUTCLJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 421.5, ALogP 3.77, HBA 6, HBD 1, PSA 105.65, QED 0.78
Compound (SMILES): Cc1ccc(C2=NN=C(NC(=O)C(F)(F)F)SC2)cc1
InChIKey: YAWKVLMARDJGDW-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays: 1220 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 301.29, ALogP 2.48, HBA 4, HBD 1, PSA 53.82, QED 0.87
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2=C(C(=O)OC)SCC2)cc1
InChIKey: PVDVBSIYTXVQEZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 398.51, ALogP 1.97, HBA 6, HBD 1, PSA 92.78, QED 0.71
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3CC3)o2)cc1
InChIKey: NWOADXGWGHKNKK-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 412.47, ALogP 3.41, HBA 6, HBD 1, PSA 105.4, QED 0.64
Compound (SMILES): Cc1c(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(Cl)cc3)o2)c(=O)n(-c2ccccc2)n1C
InChIKey: SRAFPBCBBXARPY-NBVRZTHBSA-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 458.91, ALogP 4.94, HBA 6, HBD 1, PSA 92.96, QED 0.34
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc(Br)s3)sc2c1
InChIKey: VCIHKKWXEAQFFO-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.27, ALogP 4.38, HBA 5, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): Cc1ccc(NC(=S)N=Nc2c(O)n(C)c3ccc(S(=O)(=O)N4CCOCC4)cc23)cc1C
InChIKey: KGDCSUAXCAVFRV-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 487.61, ALogP 4, HBA 7, HBD 2, PSA 108.52, QED 0.43
Compound (SMILES): Cc1nc2cc(N=NN(C)C)ccc2[nH]1
InChIKey: VADKDILSAFKYEB-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 203.25, ALogP 2.43, HBA 3, HBD 1, PSA 56.64, QED 0.6
Compound (SMILES): N#Cc1c2c(c(-n3cnc4ccccc43)n3c1nc1ccccc13)CCC2
InChIKey: ZHPSMXOHXVQZRM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.4, ALogP 4.19, HBA 5, HBD 0, PSA 58.91, QED 0.46
Compound (SMILES): CCC(=O)Nc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1OC
InChIKey: MFOXHRJJDNKHBJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 337.38, ALogP 2.96, HBA 5, HBD 1, PSA 73.22, QED 0.79
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)Cc1cccs1
InChIKey: GWIRYOOQAMFEDV-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 335.38, ALogP 2.73, HBA 6, HBD 1, PSA 73.86, QED 0.82
Compound (SMILES): COC(=O)c1sc2[nH]c(=S)n(N)c(=O)c2c1C
InChIKey: LQDZRRXZSYCHKY-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 271.32, ALogP 0.93, HBA 7, HBD 2, PSA 90.11, QED 0.46
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCOCC4)nc3n(CCc3ccccc3)c2=O)cc1
InChIKey: LIKFEOSVWIXPMP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 443.51, ALogP 2.94, HBA 8, HBD 0, PSA 82.37, QED 0.45
Compound (SMILES): CCOC(=O)c1c(NC(=O)C2C3C=CC(C3)C2(C)C(=O)O)sc2c1CCCC2
InChIKey: MYCPMISCHRNPFC-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 16129 nM (pChEMBL 4.789999961853027)
Descriptors: MW 403.5, ALogP 3.66, HBA 5, HBD 2, PSA 92.7, QED 0.58
Compound (SMILES): Nc1cc2c3c(cccc3c1)C(=O)N(CCN1CCCC1)C2=O
InChIKey: TXYIFVDECCPRPY-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 10129 nM (pChEMBL 4.99399995803833)
Descriptors: MW 309.37, ALogP 2.11, HBA 4, HBD 1, PSA 66.64, QED 0.7
Compound (SMILES): CC(C)c1ccc(OCc2ccc(C(=O)N3CCCC3)o2)cc1
InChIKey: GBCUMXYFUFSAKT-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 313.4, ALogP 4.22, HBA 3, HBD 0, PSA 42.68, QED 0.83
Compound (SMILES): Cc1nc2cc(NC(=O)Nc3nccs3)ccc2n1C
InChIKey: BRGNOTGHACBGHM-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 287.35, ALogP 2.98, HBA 5, HBD 2, PSA 71.84, QED 0.76
Compound (SMILES): O=c1oc2c(CN3CCOCC3)c(O)ccc2c2c1CCCC2
InChIKey: PCZHTJNPPCHGQF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.37, ALogP 2.21, HBA 5, HBD 1, PSA 62.91, QED 0.86
Compound (SMILES): COc1ccc(NC(S)=Nc2ncccc2C)cc1OC
InChIKey: HUKLLOJEKXXSPA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 303.39, ALogP 3.44, HBA 4, HBD 2, PSA 55.74, QED 0.52
Compound (SMILES): CC(C)(C)C1CCc2c(sc3nc(SCC(=O)O)nc(N)c23)C1
InChIKey: PQDXZFSCGCGOFN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.5, ALogP 3.6, HBA 6, HBD 2, PSA 89.1, QED 0.65
Compound (SMILES): COc1ccc(-n2c(S)nnc2-c2cccc(C)c2[N+](=O)[O-])cc1
InChIKey: LVRGSACCABYUQI-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 23840 nM (pChEMBL 4.619999885559082)
Descriptors: MW 342.38, ALogP 3.45, HBA 7, HBD 1, PSA 83.08, QED 0.45
Compound (SMILES): O=C(Nc1ccc(Nc2ccccc2)cc1)Nc1ccccc1Cl
InChIKey: GAIZEDOIOFGPTR-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 337.81, ALogP 5.73, HBA 2, HBD 3, PSA 53.16, QED 0.57
Compound (SMILES): COc1ccc(OC)c2nc(O)c(CCNS(=O)(=O)c3ccc(C)cc3)cc12
InChIKey: ZUWAEIDOUAIJOW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.47, ALogP 2.79, HBA 6, HBD 2, PSA 97.75, QED 0.63
Compound (SMILES): CC(=O)O[C@H]1C2=CO[C@H](C)[C@H]3C4C5=C([C@@H](O[C@H]4C)[C@@]23C(=O)[C@H]2O[C@@H]21)[C@H](O)[C@H]1O[C@@H]1C5=O
InChIKey: SHVMMGMMXHCMLD-YUTZPVNOSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 430.41, ALogP -0.4, HBA 9, HBD 1, PSA 124.19, QED 0.44
Compound (SMILES): Cc1cc2ccccc2n1CCNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: NUNWJOSHDYYETR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 427.53, ALogP 2.4, HBA 5, HBD 1, PSA 80.64, QED 0.66
Compound (SMILES): Cc1nnc(NC(=O)Nc2cccc(Cl)c2)s1
InChIKey: YSKDRZWHDOZTOR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 268.73, ALogP 3.14, HBA 4, HBD 2, PSA 66.91, QED 0.88
Compound (SMILES): Cc1ccn2cc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc2c1
InChIKey: PPODNHJSOWFYOU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 357.44, ALogP 2.33, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): CCOC(=O)/C(=C/c1ccc(OC(=O)c2ccccc2)cc1)C(C)=O
InChIKey: SLTVINUBWFBHBB-QGOAFFKASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.36, ALogP 3.44, HBA 5, HBD 0, PSA 69.67, QED 0.27
Compound (SMILES): CCCCCc1cc(=O)oc2c(C(CCN(CC)CC)c3ccc(N(C)C)cc3)c(OC)cc(OC)c12
InChIKey: HGDYBAMZXURDJP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 508.7, ALogP 6.47, HBA 6, HBD 0, PSA 55.15, QED 0.18
Compound (SMILES): O=C(Cc1ccccc1I)Nc1ccccc1
InChIKey: OSFUFMGIPIECCH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.16, ALogP 3.47, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): O=C(O)CCc1ccc(-c2cccs2)n1CCc1ccccc1
InChIKey: DHBAWOOZJVXOPU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.43, ALogP 4.48, HBA 3, HBD 1, PSA 42.23, QED 0.7
Compound (SMILES): CCS(=O)(=O)c1ncc(Cl)c(C(=O)N2CCN(c3ccc(OC)cc3)CC2)n1
InChIKey: OZAWGWHFLIAFTI-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.91, ALogP 1.89, HBA 7, HBD 0, PSA 92.7, QED 0.68
Compound (SMILES): COc1ccc(C)cc1Nc1nc(-c2c(C)[nH]c3ccccc23)cs1
InChIKey: YVNYQVSPOQFAEG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: PubChem BioAssay. Dose Response confirmation of uHTS hits for a small molecule inhibitors of MT1-MMP activation in a fluorescence assay set 1. (Class of assay: confirmatory) 
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 349.46, ALogP 5.66, HBA 4, HBD 2, PSA 49.94, QED 0.5
Compound (SMILES): CN1CCc2nc3sc(C(=O)NC4CC4)c(N)c3cc2C1
InChIKey: NWTIYGORLHAHDS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 302.4, ALogP 1.76, HBA 5, HBD 2, PSA 71.25, QED 0.89
Compound (SMILES): COC(=O)Cc1c(C)c2ccc(OCC(=O)NCc3ccc4c(c3)OCO4)cc2oc1=O
InChIKey: FUSWFACGUOQHNM-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 439.42, ALogP 2.24, HBA 8, HBD 1, PSA 113.3, QED 0.44
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCc4ccccc4C3)n2Cc2ccccc2)n(C)c1=O
InChIKey: ORCASTAXTFWXPD-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 415.5, ALogP 2.04, HBA 7, HBD 0, PSA 65.06, QED 0.51
Compound (SMILES): O=C(Nc1nnc(SCc2cccc3ccccc23)s1)C1COc2ccccc2O1
InChIKey: YFYJYEWTBODQKC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.53, ALogP 4.76, HBA 7, HBD 1, PSA 73.34, QED 0.36
Compound (SMILES): Cc1ccc2nc(NCCc3ccc(Cl)cc3)c3nncn3c2c1
InChIKey: VZDDGDGLXBFWFX-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 337.81, ALogP 3.89, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): COc1ccc(C(=N)NOC(=O)C2CCCCC2)cc1
InChIKey: FLPZHWQVYNBSMC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 276.34, ALogP 2.65, HBA 4, HBD 2, PSA 71.41, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1
InChIKey: ZSMKPYXVUIWTCT-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 298.37, ALogP 3.34, HBA 3, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): O=Cc1ccc(O)c2ncccc12
InChIKey: LIADJWREMDHKHQ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 173.17, ALogP 1.75, HBA 3, HBD 1, PSA 50.19, QED 0.67
Compound (SMILES): CC(=O)Nc1nc2ccccc2n1Cc1ccccc1
InChIKey: ZPMUFRVIZSPCSX-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 265.32, ALogP 3.04, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): N#Cc1sc2nc(C3CC3)cc(-c3ccc(Cl)cc3)c2c1N
InChIKey: AYQQGYIYYGFQGA-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 325.82, ALogP 4.95, HBA 4, HBD 1, PSA 62.7, QED 0.72
Compound (SMILES): COc1ccc(CN2CCc3c([nH]c4ccccc34)C2)c(OC)c1C
InChIKey: WNPVLKRCYNABSL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 = 74275 nM (pChEMBL 4.130000114440918)
Descriptors: MW 336.44, ALogP 4.05, HBA 3, HBD 1, PSA 37.49, QED 0.78
Compound (SMILES): CCCC1=NN2C(=N)/C(=C\c3cc(C)n(-c4cc(C)cc(C)c4)c3C)C(=O)N=C2S1
InChIKey: PSCLSVBTCQGINB-DGIAZZNKSA-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 419.55, ALogP 5.13, HBA 5, HBD 1, PSA 73.81, QED 0.7
Compound (SMILES): O=S(=O)(c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCOCC1
InChIKey: NVCLDVCNHPRUPH-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.44, ALogP 3.17, HBA 7, HBD 0, PSA 98.67, QED 0.51
Compound (SMILES): Cn1c(=O)n(C)c2cc(C(N)=O)ccc21
InChIKey: BRBLVCVSNVSPMT-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 205.22, ALogP -0.02, HBA 4, HBD 1, PSA 70.02, QED 0.71
Compound (SMILES): COc1cc(-c2ccc(N=C=O)c(OC)c2)ccc1N=C=O
InChIKey: QZWKEPYTBWZJJA-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.28, ALogP 3.31, HBA 6, HBD 0, PSA 77.32, QED 0.63
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccc(C)cc2C)s1
InChIKey: JEYQYQRGPWTHMX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 466.59, ALogP 4.4, HBA 9, HBD 2, PSA 105.82, QED 0.39
Compound (SMILES): CC1(C)C(=O)C(c2ccccc2)=C2CN3C(=O)N(CCc4ccccc4)C(=O)C3(Cc3ccc(C(F)(F)F)cc3)C=C21
InChIKey: RRIQBGFIDIBUCN-UHFFFAOYSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 570.61, ALogP 6.5, HBA 3, HBD 0, PSA 57.69, QED 0.32
Compound (SMILES): C=CCNC(S)=NNc1ncnc2sc3c(c12)CC(C)(C)OC3
InChIKey: VJIRCRKQYDKTDT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.49, ALogP 2.93, HBA 6, HBD 3, PSA 71.43, QED 0.26
Compound (SMILES): COc1ccc(CCN=C(S)N2CCC(Cc3ccccc3)CC2)cc1OC
InChIKey: CQMPOIUZHXUTKM-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 398.57, ALogP 4.49, HBA 3, HBD 1, PSA 34.06, QED 0.42
Compound (SMILES): CN1/C(=C/C2CC(=O)NC2=O)C(C)(C)c2ccccc21
InChIKey: VSNBQOSOPBZGMR-MDWZMJQESA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 270.33, ALogP 1.96, HBA 3, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): COc1ccccc1-n1c(-c2ccccc2)cnc1S
InChIKey: LCWBURIJWSVRGX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 282.37, ALogP 3.84, HBA 4, HBD 1, PSA 27.05, QED 0.74
Compound (SMILES): O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIKey: JJTMBXLEKDPELG-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 495, ALogP 1.83, HBA 7, HBD 2, PSA 102.42, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)N2c3ccc(OC)cc3C(C)=CC2(C)C)cc1
InChIKey: ATZSPTFSULQZCW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.43, ALogP 4.94, HBA 3, HBD 1, PSA 50.8, QED 0.85
Compound (SMILES): COc1ccc(N=C(S)NCCc2ccc(Cl)cc2)c(OC)c1
InChIKey: XKXJKDATLXTVCT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 350.87, ALogP 4.11, HBA 3, HBD 2, PSA 42.85, QED 0.47