lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(CN(C)C)c2c(n1C)C(=O)c1ccc(Br)cc1-2.Cl
InChIKey: MLJWRVVUIHTYPH-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  11800 nM (pChEMBL 4.927999973297119)
Descriptors: MW 333.23, ALogP 3.37, HBA 3, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): COc1ccc(/C=C2/CCc3ccccc3C2=O)cc1OC
InChIKey: GAWLBBIQPOSEMR-PTNGSMBKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 294.35, ALogP 3.92, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CCC(=O)Nc1ccc(NC(=O)c2ccccc2)nc1
InChIKey: QLAREHMBOUBWQC-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 269.3, ALogP 2.68, HBA 3, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): COc1cc(CN2CCN(C(=O)CC(C)C)CC2)cc(OC)c1O.O=C(O)C(=O)O
InChIKey: JKAOXJMWSOFEIT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.43, ALogP 2.1, HBA 5, HBD 1, PSA 62.24, QED 0.86
Compound (SMILES): CC(=O)Nc1nn(C)c2nc3cc(C)ccc3cc12
InChIKey: OQTKGYZKQDDSHB-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 254.29, ALogP 2.39, HBA 4, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): COc1ccc2c(c1)c1nc3n(c(=O)c1n2CC(=O)Nc1cc(C)[nH]n1)CCS3
InChIKey: FHSXHLCQFHCHKF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 410.46, ALogP 2.14, HBA 8, HBD 2, PSA 106.83, QED 0.5
Compound (SMILES): CCc1cc(=O)oc2cc(OCC=C(C)C)ccc12
InChIKey: UWVOUDIQIGKCSV-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 258.32, ALogP 3.7, HBA 3, HBD 0, PSA 39.44, QED 0.62
Compound (SMILES): Cc1ccc(C)c(C(=O)COC(=O)c2ccc(Br)o2)c1
InChIKey: DXZYNYRCAHNTNR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.17, ALogP 3.7, HBA 4, HBD 0, PSA 56.51, QED 0.63
Compound (SMILES): CC1=CC(=C(C#N)c2nc3ccccc3s2)C=C(C)N1Cc1ccco1
InChIKey: YFAHCXLJNIZRAU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 359.45, ALogP 5.49, HBA 5, HBD 0, PSA 53.06, QED 0.58
Compound (SMILES): O=C(Oc1c(Cl)cc(Cl)c2cccnc12)c1cccc([N+](=O)[O-])c1
InChIKey: YYSDAGVXAVMNPW-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 363.16, ALogP 4.67, HBA 5, HBD 0, PSA 82.33, QED 0.29
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)c2)cc1
InChIKey: NJIZGLKLFKOZDT-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 495.6, ALogP 3.86, HBA 6, HBD 1, PSA 88.18, QED 0.51
Compound (SMILES): CCS(=O)(=O)NCCc1cc2ccc(C)cc2nc1O
InChIKey: RNIFXJNOJWHTPT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 294.38, ALogP 1.73, HBA 4, HBD 2, PSA 79.29, QED 0.88
Compound (SMILES): CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCc3ccccc3C2)s1
InChIKey: XWBNXNPYMCYTKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human cloned 5-HT7R expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 15770 nM (pChEMBL 4.800000190734863)
Descriptors: MW 483.04, ALogP 3.99, HBA 7, HBD 0, PSA 84.41, QED 0.55
Compound (SMILES): Cc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(C)n1-c1cccc(O)c1
InChIKey: UCVCWEUPYONQSM-NDENLUEZSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 373.41, ALogP 3.26, HBA 4, HBD 2, PSA 74.57, QED 0.55
Compound (SMILES): O=C1CC(Sc2nnc(-c3ccccc3O)o2)C(=O)N1c1ccccc1
InChIKey: LVJLMFNHFSOLJO-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 367.39, ALogP 2.87, HBA 7, HBD 1, PSA 96.53, QED 0.71
Compound (SMILES): COc1ccc(CNC2=NN=C(c3ccc(Cl)cc3)CS2)cc1
InChIKey: JBYKHFPIMBVYDK-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 345.86, ALogP 3.95, HBA 5, HBD 1, PSA 45.98, QED 0.91
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1ccc2[nH]c(-c3ccco3)nc2c1
InChIKey: KGMYIPDZUKPDQQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.32, ALogP 3.62, HBA 4, HBD 1, PSA 79.2, QED 0.57
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2ncc(C)s2)o1
InChIKey: PRFUNNHVZVUDIV-AATRIKPKSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 248.31, ALogP 3, HBA 4, HBD 1, PSA 55.13, QED 0.85
Compound (SMILES): O=C(Nc1cccnc1)c1noc2c1CCCC2
InChIKey: GZKKTOQLZKKUAZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 243.27, ALogP 2.2, HBA 4, HBD 1, PSA 68.02, QED 0.88
Compound (SMILES): COc1ccc(C(=O)CCN2CCCCCC2)cc1.Cl
InChIKey: QMOCXMUWALVWAH-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 261.36, ALogP 3.14, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): Cc1nc(Nc2ccc3c(c2)OCCO3)c2oc3ccccc3c2n1
InChIKey: HLUPYAKKSXUGSB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.35, ALogP 4.2, HBA 6, HBD 1, PSA 69.41, QED 0.59
Compound (SMILES): COC(=O)c1c(NC(=O)c2nc3ccccc3s2)sc2c1CCN(C(C)=O)C2
InChIKey: VFPONPAEUBTKFX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.5, ALogP 3.3, HBA 7, HBD 1, PSA 88.6, QED 0.66
Compound (SMILES): O=C(NCc1ccco1)c1ccc2nc3sc4c(c3c(=O)n2c1)CCCC4
InChIKey: JAUQQDCCHMQDBN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 379.44, ALogP 3.31, HBA 6, HBD 1, PSA 76.61, QED 0.59
Compound (SMILES): Cc1cc2ccccc2n1CCNC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: LESNIINNAAZFGP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 425.55, ALogP 3.55, HBA 4, HBD 1, PSA 71.41, QED 0.66
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nccnc3OC)cc2)cc1
InChIKey: KXSWPUSNEYBZIU-LFYBBSHMSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 499.57, ALogP 2.82, HBA 8, HBD 3, PSA 131.54, QED 0.32
Compound (SMILES): COc1ccc(-c2ccc(/C=C3/C(=N)N4C(C)=CSC4=NC3=O)o2)c([N+](=O)[O-])c1
InChIKey: RVXOTSWVNOHJFY-ZBFCSYKESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 410.41, ALogP 4.03, HBA 7, HBD 1, PSA 122.03, QED 0.46
Compound (SMILES): CN1CCN(c2ccccc2NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)CC1
InChIKey: YHXAHURDOPRQCT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y2 (NPY-Y2). (Class of assay: confirmatory) [Related pubchem assays: 793, 1257, 1256 ]
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 430.34, ALogP 5.26, HBA 4, HBD 1, PSA 48.72, QED 0.61
Compound (SMILES): COc1ccc(CCN(Cc2cccs2)S(=O)(=O)c2ccc(-n3cnnn3)cc2)cc1OC
InChIKey: OCEQMHDTOSIFJP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 485.59, ALogP 3.17, HBA 9, HBD 0, PSA 99.44, QED 0.34
Compound (SMILES): COc1ccc(C(=O)n2cnnc2N)cc1
InChIKey: GEWIUKZEFCKWDD-UHFFFAOYSA-N
Target: Kallikrein-14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0G3
Assay: Inhibition of human kallikrein 14 measured after 15 mins at pH 8 by fluorescence assay
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 218.22, ALogP 0.56, HBA 6, HBD 1, PSA 83.03, QED 0.8
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccccc1F)N1CCN(Cc2cccc(Cl)c2)CC1
InChIKey: ZMWRIVSDCBYXAK-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 332.81, ALogP 3.44, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): CCn1c(/C=C/c2ccc([N+](=O)[O-])o2)nc2ccccc2c1=O
InChIKey: GICUDSHECYQJKN-VQHVLOKHSA-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 311.3, ALogP 3.09, HBA 6, HBD 0, PSA 91.17, QED 0.55
Compound (SMILES): CCN(CC)CC.CCN1C(=O)/C(=C2/Sc3ccccc3N2CCCS(=O)(=O)O)SC1=S
InChIKey: ANVKFGXUTOSSME-CTMPBGLUSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.57, ALogP 2.93, HBA 7, HBD 1, PSA 77.92, QED 0.45
Compound (SMILES): c1ccc2c(c1)nnn2Cc1nnc2sc(-c3ccc4c(c3)OCCO4)nn12
InChIKey: ZDFSRZOEMLNZQI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L in human MV4-11 cells assessed as reduction in cell viability after 72 hrs by alamar blue assay
Measurement: IC50 = 40730 nM (pChEMBL 4.389999866485596)
Descriptors: MW 391.42, ALogP 2.42, HBA 10, HBD 0, PSA 92.25, QED 0.47
Compound (SMILES): O=C1CSC(=S)N1c1cccnc1
InChIKey: KSXXJFQERZBGMI-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 210.28, ALogP 1.45, HBA 4, HBD 0, PSA 33.2, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCCC2)cc1C
InChIKey: HOWVURCHNARHFC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 406.51, ALogP 3.89, HBA 6, HBD 0, PSA 86.95, QED 0.65
Compound (SMILES): COc1ccc2c(c1)c1nc3ccccc3nc1n2Cc1ccc(OC(C)C)c(OC)c1
InChIKey: VCWNKSJKFCNZRZ-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 427.5, ALogP 5.59, HBA 6, HBD 0, PSA 58.4, QED 0.35
Compound (SMILES): Cc1cccc(NC(S)=NC(NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)c1
InChIKey: XWMMDWNLNSEVAS-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 446.79, ALogP 5.32, HBA 3, HBD 3, PSA 62.72, QED 0.25
Compound (SMILES): CCOc1cccc2cc(-c3nnc(NCc4ccco4)s3)c(=O)oc12
InChIKey: VMFUKLIOWOJGFF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 369.4, ALogP 3.92, HBA 8, HBD 1, PSA 90.39, QED 0.52
Compound (SMILES): CCCCN(Cc1ccccc1)S(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)C(C)C2
InChIKey: OVXOUHKIRNFJRG-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 479.44, ALogP 4.74, HBA 3, HBD 0, PSA 57.69, QED 0.58
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NCC(=O)Nc1ccc(OC)c(OC)c1
InChIKey: GZFWPCFOWXBLQN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.42, ALogP 2.56, HBA 8, HBD 2, PSA 104.35, QED 0.61
Compound (SMILES): O=C(O)CCNc1cc(N2CCN(C(=O)c3ccco3)CC2)c2noc3c2c1C(=O)c1ccccc1-3
InChIKey: FDQJDAAZHWTNNG-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 486.48, ALogP 3.48, HBA 8, HBD 2, PSA 129.12, QED 0.37
Compound (SMILES): O=C(c1cccn2c(=O)c3ccccc3nc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: DSGXRODWBIBRGI-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 442.48, ALogP 2.53, HBA 7, HBD 0, PSA 76.38, QED 0.45
Compound (SMILES): CCn1nnc(NC(=O)c2ccc(C(C)(C)C)cc2)n1
InChIKey: JMRBVWREYLDWFD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 273.34, ALogP 2.24, HBA 5, HBD 1, PSA 72.7, QED 0.93
Compound (SMILES): COc1cccc(C(=O)/C=C2\Sc3ccccc3N2C)c1
InChIKey: YUHNIFOSXXJDOM-BOPFTXTBSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 297.38, ALogP 3.96, HBA 4, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): O=C(CNCc1cccs1)Nc1ccc(N2CCCCCC2)cc1.O=C(O)C(=O)O
InChIKey: OSVYYDKBZHTAHU-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 343.5, ALogP 3.86, HBA 4, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): CCC1(c2ccccc2)N=C(S)N(c2ccc(C)cc2)N1
InChIKey: VZVWTEWVLPWRKA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 297.43, ALogP 3.87, HBA 3, HBD 2, PSA 27.63, QED 0.84
Compound (SMILES): Cc1sc(NC(=S)NC(=O)C(C)(C)C)c(C(N)=O)c1C
InChIKey: ZLXCIQARLZIOIH-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 313.45, ALogP 2.32, HBA 4, HBD 3, PSA 84.22, QED 0.73
Compound (SMILES): C=CCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: MSKCOSNECMKNJB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 471.52, ALogP 3.02, HBA 9, HBD 0, PSA 100.81, QED 0.38
Compound (SMILES): COc1ccc(-c2cc(-c3cccs3)nc3sc(C#N)c(N)c23)cc1
InChIKey: ZTTSQECXVUXHNL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 363.47, ALogP 5.15, HBA 6, HBD 1, PSA 71.93, QED 0.55
Compound (SMILES): CCC(CC)COC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(CC)CC1
InChIKey: ACIVIROIWGZWTE-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 409.53, ALogP 3.36, HBA 7, HBD 0, PSA 82.35, QED 0.62
Compound (SMILES): O=S(=O)(Nc1nc(-c2sccc2Cl)cs1)c1cc(Cl)ccc1Cl
InChIKey: XZCBMBTUYMYVPQ-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 5003.16 nM (pChEMBL 5.300000190734863)
Descriptors: MW 425.77, ALogP 5.63, HBA 5, HBD 1, PSA 59.06, QED 0.59
Compound (SMILES): Nc1nc(-c2cc(O)ccc2[N+](=O)[O-])cc(-c2ccccc2)c1[N+](=O)[O-]
InChIKey: ADZLYWUJKMMMLN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 352.31, ALogP 3.52, HBA 7, HBD 2, PSA 145.42, QED 0.54
Compound (SMILES): COC(=O)C1=CN(CCOC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1ccsc1
InChIKey: QICNBNVEEHYXLU-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 457.59, ALogP 4.25, HBA 7, HBD 0, PSA 65.07, QED 0.57
Compound (SMILES): COc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1O
InChIKey: CFOZJPCSQAQOFS-XYOKQWHBSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 291.31, ALogP 3.34, HBA 4, HBD 2, PSA 81.93, QED 0.72
Compound (SMILES): CC(=O)c1ccc(-c2ccc(C(=O)NC3CCCCCC3)o2)cc1
InChIKey: VASOOQOYYSBZBY-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 325.41, ALogP 4.6, HBA 3, HBD 1, PSA 59.31, QED 0.66
Compound (SMILES): O=C(CN1C(=O)/C(=C2\SC(=S)N(CCS(=O)(=O)O)C2=O)c2ccccc21)Nc1cccc(Br)c1
InChIKey: IQWKHNPYLCUEJX-ZCXUNETKSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1957, AID1958, AID1992, AID2004, AID2070, AID2074, AID2684, AID488861]
Measurement: IC50 = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 582.48, ALogP 2.89, HBA 7, HBD 2, PSA 124.09, QED 0.3
Compound (SMILES): CCCCc1cc(=O)oc2cc(OCC(=O)N(CC)CC)ccc12
InChIKey: BYJFJCUWWGOTME-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 331.41, ALogP 3.38, HBA 4, HBD 0, PSA 59.75, QED 0.7
Compound (SMILES): CCCCSc1nc(C)cc(C)c1S(=O)(=O)c1ccccc1C
InChIKey: WGAACEJHYNKCIN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.52, ALogP 4.73, HBA 4, HBD 0, PSA 47.03, QED 0.56
Compound (SMILES): CCCCN1C(=O)NC(=O)C2(Cc3c(nc4ccccn4c3=O)N3CCc4ccccc4C32)C1=O
InChIKey: FKQGQKFCWZBUIC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 471.52, ALogP 2.22, HBA 7, HBD 1, PSA 104.09, QED 0.59
Compound (SMILES): CCOc1c2ccc(C(=O)NCC34CC5CC(CC(C5)C3)C4)cc2nn1CC
InChIKey: LZLRFDARDMDPRO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 381.52, ALogP 4.4, HBA 4, HBD 1, PSA 56.15, QED 0.81
Compound (SMILES): COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4ccccc4C=CN2[C@@H]3C(=O)Nc2ccccc2)cc1
InChIKey: BBCDVTQRQLUUFI-LIONHTAISA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 in a Caspase-3 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50  12400 nM (pChEMBL 4.9070000648498535)
Descriptors: MW 465.51, ALogP 3.85, HBA 5, HBD 1, PSA 78.95, QED 0.59
Compound (SMILES): N#C/C=C\Oc1ccc(Cl)cc1N
InChIKey: XKTKHUXAWUXQOJ-KTAJNNJTSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 194.62, ALogP 2.34, HBA 3, HBD 1, PSA 59.04, QED 0.45
Compound (SMILES): Cc1ccc(NC2Sc3ccccc3NC2=O)cc1
InChIKey: CGTIJKGAMZLDAQ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 270.36, ALogP 3.48, HBA 3, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): O=C1OC2(c3cc(Br)c(O)c(Br)c3Oc3c2cc(Br)c(O)c3Br)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
InChIKey: ZYIBVBKZZZDFOY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 785.67, ALogP 9.33, HBA 5, HBD 2, PSA 75.99, QED 0.14
Compound (SMILES): c1ccc(C2=NN=C(NC3CC3)SC2)cc1
InChIKey: TYKZJKITBFVWJU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 231.32, ALogP 2.25, HBA 4, HBD 1, PSA 36.75, QED 0.85
Compound (SMILES): CC(C)c1cc(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c(O)c(C(C)C)c1
InChIKey: IHPZPHJWPIIMBK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 442.51, ALogP 3.37, HBA 6, HBD 1, PSA 100.29, QED 0.69
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)/C=C/c2ccc(SC)cc2)cc1
InChIKey: VEFXKVBNRAZUAN-VGOFMYFVSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 339.46, ALogP 5.04, HBA 3, HBD 1, PSA 46.17, QED 0.44
Compound (SMILES): O=C1NC(c2ccccc2Cl)Nc2ccccc21
InChIKey: YTAHHRUYKJSTCG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 258.71, ALogP 3.19, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c2)cc1OC
InChIKey: YRRHKSBORHLKLJ-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 455.33, ALogP 5.25, HBA 4, HBD 1, PSA 56.79, QED 0.55
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1ccc([N+](=O)[O-])s1
InChIKey: YUSHBRYZJAWKNT-DHZHZOJOSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 343.32, ALogP 2.32, HBA 6, HBD 1, PSA 109.62, QED 0.4
Compound (SMILES): O=C(/C=C/c1cccs1)c1ccc(NC(=O)c2cccc(Br)c2)cc1
InChIKey: SHKQTJMOSSWAIC-ZHACJKMWSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 412.31, ALogP 5.66, HBA 3, HBD 1, PSA 46.17, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NCc1ccccc1)C(=O)OCc1ccccc1
InChIKey: FBBKSODBIBNBSX-FQEVSTJZSA-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 = 5008 nM (pChEMBL 5.300000190734863)
Descriptors: MW 448.52, ALogP 3.23, HBA 5, HBD 3, PSA 113.18, QED 0.41
Compound (SMILES): Nc1c(C(=O)OCc2ccccc2)c2nc3ccccc3nc2n1Cc1cccs1
InChIKey: DPABTXZXPBXHFM-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 = 5042 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.49, ALogP 4.63, HBA 7, HBD 1, PSA 83.03, QED 0.42
Compound (SMILES): O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIKey: LIZDQGWOLVPHJH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 479, ALogP 2.59, HBA 6, HBD 2, PSA 93.19, QED 0.66
Compound (SMILES): c1ccc(Cn2nnc3c(N4CCc5ccccc5C4)ncnc32)cc1
InChIKey: PVNRGJFVXNPSCS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.41, ALogP 2.83, HBA 6, HBD 0, PSA 59.73, QED 0.57
Compound (SMILES): COc1ccc(CNc2ccc(Br)cc2)cc1
InChIKey: LJKLYFDMLGYRCA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 292.18, ALogP 4.07, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CCOC(=O)c1nnn(-c2nonc2N)c1CSc1ccc(C)cc1
InChIKey: YABICWGRDOCOPQ-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 360.4, ALogP 2.01, HBA 10, HBD 1, PSA 121.95, QED 0.52
Compound (SMILES): CC(C)(C)C1CCc2c(C(=O)NNC(=O)/C=C/C(=O)O)csc2C1
InChIKey: XDVMNNPUIJIAAN-VOTSOKGWSA-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 350.44, ALogP 2.3, HBA 4, HBD 3, PSA 95.5, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC(c3ccc(Br)cc3)C(C(=O)C3CO3)=N2)cc1
InChIKey: ZIMLEDCHIJAGIL-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 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 449.33, ALogP 2.87, HBA 5, HBD 0, PSA 79.34, QED 0.66
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(C(=O)N3CCc4ccccc4C3)cc12
InChIKey: HRTVNJDEEDHNTO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.48, ALogP 4.59, HBA 4, HBD 0, PSA 38.13, QED 0.52
Compound (SMILES): CCOc1ccc2nc(N3C(=O)CNC3=S)sc2c1
InChIKey: UBRZHSMBWICOPJ-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 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 293.37, ALogP 1.92, HBA 5, HBD 1, PSA 54.46, QED 0.88
Compound (SMILES): CCOc1cccc(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2C)c1
InChIKey: DLPZOOSOWNYQGJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 373.41, ALogP 4.85, HBA 5, HBD 1, PSA 77.25, QED 0.54
Compound (SMILES): N#CC1=C(N)C(C#N)(C#N)C(c2ccc[nH]2)C2CCCC=C12
InChIKey: MUDRVGIGKNSODE-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 289.34, ALogP 2.61, HBA 4, HBD 2, PSA 113.18, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)NC(=S)NNS(=O)(=O)c2ccccc2)cc1
InChIKey: CFBLQGYTXNKODL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.44, ALogP 1.49, HBA 4, HBD 3, PSA 87.3, QED 0.58
Compound (SMILES): Sc1nc2ccc(Cl)cc2s1
InChIKey: CLHLOHAQAADLRA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 201.7, ALogP 3.24, HBA 3, HBD 1, PSA 12.89, QED 0.65
Compound (SMILES): COc1ccc(-c2noc(CSc3nnc(Cc4ccccc4)n3-c3cccc(C)c3)n2)cc1OC
InChIKey: OXIUUAPQNJSCOB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 499.6, ALogP 5.53, HBA 9, HBD 0, PSA 88.09, QED 0.24
Compound (SMILES): O=CN(/C=C1\Sc2ccccc2C1=O)Cc1ccccc1
InChIKey: CIFWOGZODTYLBU-WJDWOHSUSA-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 295.36, ALogP 3.48, HBA 3, HBD 0, PSA 37.38, QED 0.64
Compound (SMILES): Cc1ccc(Nc2nc(COC(=O)C3CC3)cs2)cc1
InChIKey: JQGKEFRCYOJVPS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 288.37, ALogP 3.65, HBA 5, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): COc1cccc(Nc2nc(-c3sc(NC(=O)c4ccco4)nc3C)cs2)c1
InChIKey: MLLKTOICHBSFMD-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  33200 nM (pChEMBL 4.479000091552734)
Descriptors: MW 412.5, ALogP 5.17, HBA 8, HBD 2, PSA 89.28, QED 0.45
Compound (SMILES): COc1ccc(-c2nnc(SC(=O)N3c4ccccc4Sc4ccccc43)o2)cc1
InChIKey: HEMKJQZGSZRNBB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 433.51, ALogP 6.26, HBA 7, HBD 0, PSA 68.46, QED 0.35
Compound (SMILES): Cc1cccc(NC(S)=Nc2ccc(Cl)c(Cl)c2)c1
InChIKey: RIGZALWJVHTLOB-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 = 9604 nM (pChEMBL 5.019999980926514)
Descriptors: MW 311.24, ALogP 5.33, HBA 1, HBD 2, PSA 24.39, QED 0.44