lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1C(=O)N=C(NC(=O)c1ccccc1OC)Nc1nc2ccccc2o1
InChIKey: NVUSUAPXKVMTSH-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 9430 nM (pChEMBL 5.025000095367432)
Descriptors: MW 444.45, ALogP 3.88, HBA 6, HBD 2, PSA 115.05, QED 0.35
Compound (SMILES): CN(C)c1oc(/C=C/c2ccccc2)nc1C#N
InChIKey: RQXAMIVLWHVMOX-CMDGGOBGSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 239.28, ALogP 2.78, HBA 4, HBD 0, PSA 53.06, QED 0.83
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NC1CCCCC1
InChIKey: CHDHJASAMSWOTG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.43, ALogP 3.2, HBA 7, HBD 1, PSA 81.93, QED 0.84
Compound (SMILES): COc1ccc(N2C(C)=CC(=Cc3sc4ccccc4[n+]3C)C=C2C)cc1.[I-]
InChIKey: MNGFJCXMFRDSBV-UHFFFAOYSA-M
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 246.39 nM (pChEMBL 6.610000133514404)
Descriptors: MW 375.52, ALogP 5.45, HBA 3, HBD 0, PSA 16.35, QED 0.57
Compound (SMILES): COc1ccnc(CSC(=N)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: FUUPKHGOBXZVGE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.36, ALogP 4.39, HBA 4, HBD 2, PSA 58, QED 0.64
Compound (SMILES): N#CC(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2ccccc2[nH]1
InChIKey: WIGZPKQDGMTVNO-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 422.51, ALogP 3.62, HBA 5, HBD 1, PSA 106.92, QED 0.63
Compound (SMILES): COC(=O)c1ccc(COc2ccc(/C=C(\C#N)c3nc4ccccc4[nH]3)cc2OC)o1
InChIKey: XUGLAAOALNPRSY-LFIBNONCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 429.43, ALogP 4.59, HBA 7, HBD 1, PSA 110.37, QED 0.34
Compound (SMILES): Nc1ccc2nn(-c3cccc4ccccc34)nc2c1
InChIKey: YMGWUQOUHMKTFE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 260.3, ALogP 3.16, HBA 4, HBD 1, PSA 56.73, QED 0.53
Compound (SMILES): N#CC1=C(N)SC(N)=C(C#N)C1c1ccnc2ccccc12
InChIKey: WQWWJORRPJJYCY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.37, ALogP 2.45, HBA 6, HBD 2, PSA 112.51, QED 0.84
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3CCN(c4nnc(-n5cccc5)s4)CC3)CC2C)c1
InChIKey: BCROXFNTKQQIKR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 450.61, ALogP 3.59, HBA 7, HBD 0, PSA 57.5, QED 0.61
Compound (SMILES): COc1ccccc1-c1nn2c(-c3ccco3)nnc2s1
InChIKey: SDWLAGHWNNOGKY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 298.33, ALogP 3.12, HBA 7, HBD 0, PSA 65.45, QED 0.58
Compound (SMILES): NC(=O)c1c(NC(=O)CSc2nnc(Cc3ccccc3)n2Cc2ccco2)sc2c1CCC2
InChIKey: LAVBGWSTOQSBDM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 493.61, ALogP 3.89, HBA 8, HBD 2, PSA 116.04, QED 0.34
Compound (SMILES): CC1=[N+](C)c2c(ccc3cccnc23)C1(C)C.[I-]
InChIKey: HVFOKKFPZAVMJT-UHFFFAOYSA-M
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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 225.31, ALogP 3.26, HBA 1, HBD 0, PSA 15.9, QED 0.63
Compound (SMILES): CC1=C/C(=C/N(C)c2ccccc2)C(=O)S1
InChIKey: OSPOLNHPFDNMAQ-LUAWRHEFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 231.32, ALogP 3.18, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCCCCC1
InChIKey: CMPYPKOWJCBPRI-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 = 7546 nM (pChEMBL 5.119999885559082)
Descriptors: MW 344.86, ALogP 2.74, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1
InChIKey: JDSFJVPKTNHCTD-BUHFOSPRSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.44, ALogP 4.28, HBA 3, HBD 2, PSA 75.27, QED 0.61
Compound (SMILES): CCCCn1c(SCC(=O)Nc2cccc(OC)c2)nc2ccc(N3CCOCC3)cc2c1=O
InChIKey: KZEVQLAEFAQOPI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 482.61, ALogP 3.77, HBA 8, HBD 1, PSA 85.69, QED 0.37
Compound (SMILES): COc1ccc(-n2nnnc2S(=O)(=O)CC(=O)N2CCCCC2)cc1
InChIKey: PHXZKHFAYUVEHK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 365.42, ALogP 0.46, HBA 8, HBD 0, PSA 107.28, QED 0.76
Compound (SMILES): COc1ccc2nc(Nc3nc(C)c(C(C)=O)s3)sc2c1
InChIKey: HNZGQEGSNWJQGB-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 319.41, ALogP 4.02, HBA 7, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): O=C(CSc1nnnn1C1CC2CCC1C2)Nc1ccnc2ccccc12
InChIKey: XHARTEHOSRSMSF-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 567.98 nM (pChEMBL 6.25)
Descriptors: MW 380.48, ALogP 3.31, HBA 7, HBD 1, PSA 85.59, QED 0.68
Compound (SMILES): CC(=O)c1sc2nc(CSc3nnnn3-c3ccccc3)nc(O)c2c1C
InChIKey: TWNWRPKBUPWTIL-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 398.47, ALogP 3.18, HBA 10, HBD 1, PSA 106.68, QED 0.4
Compound (SMILES): COc1ccc(C(=O)Nn2c(SCC(=O)NCc3ccco3)nc3ccccc3c2=O)cc1
InChIKey: IHJKYAOJKZMYSM-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 464.5, ALogP 2.79, HBA 8, HBD 2, PSA 115.46, QED 0.3
Compound (SMILES): Clc1ccc2[nH]c3c(c2c1)CCc1c[nH]nc1-3
InChIKey: PLOLFTFTXWLIRO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 243.7, ALogP 3.31, HBA 1, HBD 2, PSA 44.47, QED 0.63
Compound (SMILES): C=CCOc1ccc(CNc2ccc3[nH]c(O)nc3c2)cc1OC
InChIKey: BEUXBRNVYUCXHM-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 325.37, ALogP 3.45, HBA 5, HBD 3, PSA 79.4, QED 0.58
Compound (SMILES): CC(=O)c1sc2nc(-c3cccs3)cc(C(F)(F)F)c2c1N
InChIKey: IOIBZFRQAKDLMT-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Hemoglobin Beta Chain Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 342.37, ALogP 4.83, HBA 5, HBD 1, PSA 55.98, QED 0.68
Compound (SMILES): Cc1n[nH]c(O)c1C(c1ccc(-c2ccc(C(=O)O)cc2)o1)c1c(C)n[nH]c1O
InChIKey: MVKCLHVAAFTEKA-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 = 5610.1 nM (pChEMBL 5.25)
Descriptors: MW 394.39, ALogP 3.3, HBA 6, HBD 5, PSA 148.26, QED 0.35
Compound (SMILES): O=C(NC(=S)Nc1ccccn1)c1ccccc1
InChIKey: PNBLAGJAUXZQTL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 257.32, ALogP 2.21, HBA 3, HBD 2, PSA 54.02, QED 0.81
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)nc2c1c(C)nn2-c1ccccn1
InChIKey: HMCNYMDKAHMRIU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 358.4, ALogP 3.97, HBA 6, HBD 0, PSA 69.9, QED 0.52
Compound (SMILES): CCCCN1C(=O)/C(=C/C=C/c2ccco2)C(=O)NC1=S
InChIKey: SULBKQYHOFOKGZ-RZYXTZOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 304.37, ALogP 2.26, HBA 4, HBD 1, PSA 62.55, QED 0.51
Compound (SMILES): COc1cc2nc(S)n3nc(CCn4nc(C)cc4C)nc3c2cc1OC
InChIKey: MSIPHWLIMMKGCR-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 = 38403 nM (pChEMBL 4.420000076293945)
Descriptors: MW 384.47, ALogP 2.64, HBA 9, HBD 1, PSA 79.36, QED 0.42
Compound (SMILES): c1ccc2c(c1)ncn2Cc1nnc2sc(-c3ccc4c(c3)OCO4)nn12
InChIKey: SUJZOJZVJMWSMI-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 376.4, ALogP 2.98, HBA 9, HBD 0, PSA 79.36, QED 0.48
Compound (SMILES): O=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccn1
InChIKey: PNWPEAGOSOWIPR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2136, AID2285, AID2495, AID434981, AID463105, AID488826, AID488935]
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 299.37, ALogP 2.06, HBA 3, HBD 2, PSA 71.09, QED 0.82
Compound (SMILES): Oc1nc2cc3c(cc2cc1CN(Cc1ccccc1)Cc1nnnn1Cc1ccco1)OCCO3
InChIKey: BBCAMNKOGCUIBX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 484.52, ALogP 3.54, HBA 10, HBD 1, PSA 111.56, QED 0.35
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCCCn3ccnc3)c3cc(Br)ccc3n2)o1
InChIKey: RMTHAUAHUUYLDI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 3070.37 nM (pChEMBL 5.510000228881836)
Descriptors: MW 439.31, ALogP 4.58, HBA 5, HBD 1, PSA 72.95, QED 0.45
Compound (SMILES): COc1cccc(-c2cnc(NCc3cc(Cl)ccc3O)n2C)c1.O=C(O)C(=O)O
InChIKey: YIDQEMOLJUOFMF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 343.81, ALogP 4.07, HBA 5, HBD 2, PSA 59.31, QED 0.73
Compound (SMILES): COc1ccc(C2=NN(c3nc(-c4ccccc4)c(CC(=O)O)s3)C(c3ccco3)C2)cc1
InChIKey: CFGHRAUIXLZNBY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 6499.41 nM (pChEMBL 5.190000057220459)
Descriptors: MW 459.53, ALogP 5.39, HBA 7, HBD 1, PSA 88.16, QED 0.4
Compound (SMILES): Cc1oc2c(c1C(=O)c1ccc(Cl)cc1)C(=O)C(=O)c1ccccc1-2
InChIKey: FXCHHPMETQQPRQ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 350.76, ALogP 4.52, HBA 4, HBD 0, PSA 64.35, QED 0.5
Compound (SMILES): CCCCC1(Cc2cccc([N+](=O)[O-])c2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIKey: WRVNPBBTMQTXBC-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 443.5, ALogP 5.31, HBA 4, HBD 0, PSA 83.76, QED 0.27
Compound (SMILES): O=C(Cc1cccs1)Nc1nc2ccccc2s1
InChIKey: QNJUFBLXCPQTHI-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCQ
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 274.37, ALogP 3.54, HBA 4, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): Cn1c(N)c(S(=O)(=O)c2ccc(Br)cc2)c2nc3ccccc3nc21
InChIKey: UFBRFYSBIQOKOJ-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 417.29, ALogP 3.3, HBA 6, HBD 1, PSA 90.87, QED 0.54
Compound (SMILES): CCc1cc(=O)oc2c(CN3CCCC3)c(O)c(Cl)cc12
InChIKey: UFBXKTSJVCPAQD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.78, ALogP 3.31, HBA 4, HBD 1, PSA 53.68, QED 0.88
Compound (SMILES): O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1nc2c(s1)CCCC2
InChIKey: AXLALRSOFYMELF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 427.57, ALogP 2.29, HBA 7, HBD 1, PSA 88.6, QED 0.79
Compound (SMILES): Cc1nc2ccccc2n2c(O)c(CC(=O)O)cc12
InChIKey: FONFTLOPBJYBRD-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 256.26, ALogP 2.13, HBA 4, HBD 2, PSA 74.83, QED 0.74
Compound (SMILES): COc1ccc(CNc2oc(-c3cccc4ccccc34)nc2C#N)cc1
InChIKey: XVJROJCRXOOIIO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.4, ALogP 4.99, HBA 5, HBD 1, PSA 71.08, QED 0.55
Compound (SMILES): N#CCCS(=O)(=O)c1nnnn1-c1ccccc1
InChIKey: NSDKNMSBULTPIG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 263.28, ALogP 0.35, HBA 7, HBD 0, PSA 101.53, QED 0.79
Compound (SMILES): Nc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIKey: UBRCBHVOYDSGKZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 242.3, ALogP 3.25, HBA 4, HBD 2, PSA 59.14, QED 0.51
Compound (SMILES): O=C1C2=[N+]([O-])[C@H]3CCCC[C@H]3[N+]([O-])=C2c2ccccc21
InChIKey: CSPAZJUKGODKGZ-NEPJUHHUSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.29, ALogP 1.46, HBA 3, HBD 0, PSA 69.21, QED 0.53
Compound (SMILES): Cc1cccc(-c2nnn3c2nc(NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc23)c1
InChIKey: HQLAJOLXTKDMBN-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 458.55, ALogP 3.55, HBA 7, HBD 2, PSA 115.27, QED 0.4
Compound (SMILES): Nc1ccc2[nH]c(-c3ccc(N)c(Cl)c3)nc2c1
InChIKey: OVFFDASNESPTJA-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 258.71, ALogP 3.05, HBA 3, HBD 3, PSA 80.72, QED 0.59
Compound (SMILES): CCOC(=O)C1CCN(c2nc(N)c3c(N)nc(SCC(=O)O)cc3c2C#N)CC1
InChIKey: GREDNHREVCFGKQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 430.49, ALogP 1.62, HBA 10, HBD 3, PSA 168.45, QED 0.45
Compound (SMILES): O=C(Nc1nc2ccc(F)cc2s1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIKey: HOYKZJHYKWIIDL-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69513 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 498.95, ALogP 4.04, HBA 7, HBD 1, PSA 122.51, QED 0.42
Compound (SMILES): CN(C)c1oc(/C=C/c2ccccc2)nc1C#N
InChIKey: RQXAMIVLWHVMOX-CMDGGOBGSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 239.28, ALogP 2.78, HBA 4, HBD 0, PSA 53.06, QED 0.83
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NC1CCCCC1
InChIKey: CHDHJASAMSWOTG-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 343.43, ALogP 3.2, HBA 7, HBD 1, PSA 81.93, QED 0.84
Compound (SMILES): COc1ccc(N2C(C)=CC(=Cc3sc4ccccc4[n+]3C)C=C2C)cc1.[I-]
InChIKey: MNGFJCXMFRDSBV-UHFFFAOYSA-M
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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 375.52, ALogP 5.45, HBA 3, HBD 0, PSA 16.35, QED 0.57
Compound (SMILES): COc1ccnc(CSC(=N)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: FUUPKHGOBXZVGE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 341.36, ALogP 4.39, HBA 4, HBD 2, PSA 58, QED 0.64
Compound (SMILES): COC(=O)c1ccc(COc2ccc(/C=C(\C#N)c3nc4ccccc4[nH]3)cc2OC)o1
InChIKey: XUGLAAOALNPRSY-LFIBNONCSA-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 429.43, ALogP 4.59, HBA 7, HBD 1, PSA 110.37, QED 0.34
Compound (SMILES): Nc1ccc2nn(-c3cccc4ccccc34)nc2c1
InChIKey: YMGWUQOUHMKTFE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 260.3, ALogP 3.16, HBA 4, HBD 1, PSA 56.73, QED 0.53
Compound (SMILES): N#CC1=C(N)SC(N)=C(C#N)C1c1ccnc2ccccc12
InChIKey: WQWWJORRPJJYCY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 305.37, ALogP 2.45, HBA 6, HBD 2, PSA 112.51, QED 0.84
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3CCN(c4nnc(-n5cccc5)s4)CC3)CC2C)c1
InChIKey: BCROXFNTKQQIKR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 450.61, ALogP 3.59, HBA 7, HBD 0, PSA 57.5, QED 0.61
Compound (SMILES): COc1ccccc1-c1nn2c(-c3ccco3)nnc2s1
InChIKey: SDWLAGHWNNOGKY-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 298.33, ALogP 3.12, HBA 7, HBD 0, PSA 65.45, QED 0.58
Compound (SMILES): NC(=O)c1c(NC(=O)CSc2nnc(Cc3ccccc3)n2Cc2ccco2)sc2c1CCC2
InChIKey: LAVBGWSTOQSBDM-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 493.61, ALogP 3.89, HBA 8, HBD 2, PSA 116.04, QED 0.34
Compound (SMILES): CC1=[N+](C)c2c(ccc3cccnc23)C1(C)C.[I-]
InChIKey: HVFOKKFPZAVMJT-UHFFFAOYSA-M
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 225.31, ALogP 3.26, HBA 1, HBD 0, PSA 15.9, QED 0.63
Compound (SMILES): CC1=C/C(=C/N(C)c2ccccc2)C(=O)S1
InChIKey: OSPOLNHPFDNMAQ-LUAWRHEFSA-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 = 35210.5 nM (pChEMBL 4.449999809265137)
Descriptors: MW 231.32, ALogP 3.18, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCCCCC1
InChIKey: CMPYPKOWJCBPRI-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 = 14680 nM (pChEMBL 4.829999923706055)
Descriptors: MW 344.86, ALogP 2.74, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): CCCCn1c(SCC(=O)Nc2cccc(OC)c2)nc2ccc(N3CCOCC3)cc2c1=O
InChIKey: KZEVQLAEFAQOPI-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 = 3539.7 nM (pChEMBL 5.449999809265137)
Descriptors: MW 482.61, ALogP 3.77, HBA 8, HBD 1, PSA 85.69, QED 0.37
Compound (SMILES): COc1ccc2nc(Nc3nc(C)c(C(C)=O)s3)sc2c1
InChIKey: HNZGQEGSNWJQGB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.41, ALogP 4.02, HBA 7, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): O=C(CSc1nnnn1C1CC2CCC1C2)Nc1ccnc2ccccc12
InChIKey: XHARTEHOSRSMSF-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 380.48, ALogP 3.31, HBA 7, HBD 1, PSA 85.59, QED 0.68
Compound (SMILES): CC(=O)c1sc2nc(CSc3nnnn3-c3ccccc3)nc(O)c2c1C
InChIKey: TWNWRPKBUPWTIL-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 27940 nM (pChEMBL 4.550000190734863)
Descriptors: MW 398.47, ALogP 3.18, HBA 10, HBD 1, PSA 106.68, QED 0.4
Compound (SMILES): COc1ccc(C(=O)Nn2c(SCC(=O)NCc3ccco3)nc3ccccc3c2=O)cc1
InChIKey: IHJKYAOJKZMYSM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 464.5, ALogP 2.79, HBA 8, HBD 2, PSA 115.46, QED 0.3
Compound (SMILES): Clc1ccc2[nH]c3c(c2c1)CCc1c[nH]nc1-3
InChIKey: PLOLFTFTXWLIRO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 243.7, ALogP 3.31, HBA 1, HBD 2, PSA 44.47, QED 0.63
Compound (SMILES): CC(=O)c1sc2nc(-c3cccs3)cc(C(F)(F)F)c2c1N
InChIKey: IOIBZFRQAKDLMT-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 45916 nM (pChEMBL 4.340000152587891)
Descriptors: MW 342.37, ALogP 4.83, HBA 5, HBD 1, PSA 55.98, QED 0.68
Compound (SMILES): Cc1n[nH]c(O)c1C(c1ccc(-c2ccc(C(=O)O)cc2)o1)c1c(C)n[nH]c1O
InChIKey: MVKCLHVAAFTEKA-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 394.39, ALogP 3.3, HBA 6, HBD 5, PSA 148.26, QED 0.35
Compound (SMILES): CCCCN1C(=O)/C(=C/C=C/c2ccco2)C(=O)NC1=S
InChIKey: SULBKQYHOFOKGZ-RZYXTZOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.37, ALogP 2.26, HBA 4, HBD 1, PSA 62.55, QED 0.51
Compound (SMILES): COc1cc2nc(S)n3nc(CCn4nc(C)cc4C)nc3c2cc1OC
InChIKey: MSIPHWLIMMKGCR-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.47, ALogP 2.64, HBA 9, HBD 1, PSA 79.36, QED 0.42
Compound (SMILES): c1ccc2c(c1)ncn2Cc1nnc2sc(-c3ccc4c(c3)OCO4)nn12
InChIKey: SUJZOJZVJMWSMI-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 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 376.4, ALogP 2.98, HBA 9, HBD 0, PSA 79.36, QED 0.48
Compound (SMILES): O=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccn1
InChIKey: PNWPEAGOSOWIPR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 299.37, ALogP 2.06, HBA 3, HBD 2, PSA 71.09, QED 0.82
Compound (SMILES): Oc1nc2cc3c(cc2cc1CN(Cc1ccccc1)Cc1nnnn1Cc1ccco1)OCCO3
InChIKey: BBCAMNKOGCUIBX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 484.52, ALogP 3.54, HBA 10, HBD 1, PSA 111.56, QED 0.35
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCCCn3ccnc3)c3cc(Br)ccc3n2)o1
InChIKey: RMTHAUAHUUYLDI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 439.31, ALogP 4.58, HBA 5, HBD 1, PSA 72.95, QED 0.45
Compound (SMILES): COc1cccc(-c2cnc(NCc3cc(Cl)ccc3O)n2C)c1.O=C(O)C(=O)O
InChIKey: YIDQEMOLJUOFMF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.81, ALogP 4.07, HBA 5, HBD 2, PSA 59.31, QED 0.73
Compound (SMILES): COc1ccc(C2=NN(c3nc(-c4ccccc4)c(CC(=O)O)s3)C(c3ccco3)C2)cc1
InChIKey: CFGHRAUIXLZNBY-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 459.53, ALogP 5.39, HBA 7, HBD 1, PSA 88.16, QED 0.4
Compound (SMILES): Cc1oc2c(c1C(=O)c1ccc(Cl)cc1)C(=O)C(=O)c1ccccc1-2
InChIKey: FXCHHPMETQQPRQ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 350.76, ALogP 4.52, HBA 4, HBD 0, PSA 64.35, QED 0.5
Compound (SMILES): O=C(Cc1cccs1)Nc1nc2ccccc2s1
InChIKey: QNJUFBLXCPQTHI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK2
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 274.37, ALogP 3.54, HBA 4, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): Cn1c(N)c(S(=O)(=O)c2ccc(Br)cc2)c2nc3ccccc3nc21
InChIKey: UFBRFYSBIQOKOJ-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 417.29, ALogP 3.3, HBA 6, HBD 1, PSA 90.87, QED 0.54
Compound (SMILES): O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1nc2c(s1)CCCC2
InChIKey: AXLALRSOFYMELF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 4441.53 nM (pChEMBL 5.349999904632568)
Descriptors: MW 427.57, ALogP 2.29, HBA 7, HBD 1, PSA 88.6, QED 0.79
Compound (SMILES): Cc1nc2ccccc2n2c(O)c(CC(=O)O)cc12
InChIKey: FONFTLOPBJYBRD-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  34950 nM (pChEMBL 4.456999778747559)
Descriptors: MW 256.26, ALogP 2.13, HBA 4, HBD 2, PSA 74.83, QED 0.74
Compound (SMILES): COc1ccc(CNc2oc(-c3cccc4ccccc34)nc2C#N)cc1
InChIKey: XVJROJCRXOOIIO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.4, ALogP 4.99, HBA 5, HBD 1, PSA 71.08, QED 0.55
Compound (SMILES): N#CCCS(=O)(=O)c1nnnn1-c1ccccc1
InChIKey: NSDKNMSBULTPIG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 263.28, ALogP 0.35, HBA 7, HBD 0, PSA 101.53, QED 0.79
Compound (SMILES): Nc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIKey: UBRCBHVOYDSGKZ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 242.3, ALogP 3.25, HBA 4, HBD 2, PSA 59.14, QED 0.51
Compound (SMILES): O=C1C2=[N+]([O-])[C@H]3CCCC[C@H]3[N+]([O-])=C2c2ccccc21
InChIKey: CSPAZJUKGODKGZ-NEPJUHHUSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 270.29, ALogP 1.46, HBA 3, HBD 0, PSA 69.21, QED 0.53
Compound (SMILES): Cc1cccc(-c2nnn3c2nc(NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc23)c1
InChIKey: HQLAJOLXTKDMBN-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 458.55, ALogP 3.55, HBA 7, HBD 2, PSA 115.27, QED 0.4
Compound (SMILES): Nc1ccc2[nH]c(-c3ccc(N)c(Cl)c3)nc2c1
InChIKey: OVFFDASNESPTJA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.71, ALogP 3.05, HBA 3, HBD 3, PSA 80.72, QED 0.59