lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1cccnc1)/C(=C/c1ccc(-c2ccc(Cl)cc2)o1)S(=O)(=O)c1ccccc1
InChIKey: ZKDYTDWFJAHZKB-IWIPYMOSSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 478.96, ALogP 5.13, HBA 5, HBD 1, PSA 89.27, QED 0.37
Compound (SMILES): COc1ccc(-n2ncc3c(N4CCCc5ccccc54)ncnc32)cc1
InChIKey: VTSMLBIZEXDQGW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.42, ALogP 3.91, HBA 6, HBD 0, PSA 56.07, QED 0.56
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2)o1)c1cc(-c2cccs2)nc2ccccc12
InChIKey: LTRWOPHBDJBIBD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 398.45, ALogP 5.27, HBA 6, HBD 1, PSA 80.91, QED 0.45
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccc2c(c1)OCCO2
InChIKey: ZFRKAZIFJQTJSC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 390.37, ALogP 4.66, HBA 5, HBD 1, PSA 73.59, QED 0.55
Compound (SMILES): O=C1CCOc2cc(OCc3ccccc3)ccc21
InChIKey: MLQFOEOUNIRULR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 254.28, ALogP 3.23, HBA 3, HBD 0, PSA 35.53, QED 0.84
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)c1nc2ccccc2[nH]1
InChIKey: PZJCEFSHKAQEMT-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1636 nM (pChEMBL 5.789999961853027)
Descriptors: MW 287.78, ALogP 4, HBA 2, HBD 2, PSA 40.71, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc3c(=O)n4ccccc4nc3n(Cc3ccco3)c2=N)cc1
InChIKey: HBDBQJFHTDRORB-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 13370 nM (pChEMBL 4.869999885559082)
Descriptors: MW 446.49, ALogP 2.91, HBA 8, HBD 1, PSA 110.43, QED 0.43
Compound (SMILES): COc1ccc2nc(O)c(CN(CC3CCCO3)C(=O)Nc3ccc(F)cc3)cc2c1
InChIKey: XPEYGMCYECRCEX-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 425.46, ALogP 4.3, HBA 5, HBD 2, PSA 83.92, QED 0.62
Compound (SMILES): CCCCNC(=O)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: GDCWSBKEJDSGAK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.4, ALogP 4.68, HBA 5, HBD 1, PSA 81.16, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc(NN=C(S)Nc2ccc(F)cc2)cc1
InChIKey: RGLNAJUUZUOOJA-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 306.32, ALogP 3.46, HBA 4, HBD 3, PSA 79.56, QED 0.27
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: WPYHQFCCELQHCZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2497]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 406.47, ALogP 3.97, HBA 8, HBD 0, PSA 83.04, QED 0.32
Compound (SMILES): Cc1ccc2[nH]c(/C(C#N)=C\c3ccc(N4CCOCC4)o3)nc2c1
InChIKey: AKPVXTOQBCLSOY-KAMYIIQDSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 334.38, ALogP 3.37, HBA 5, HBD 1, PSA 78.08, QED 0.74
Compound (SMILES): CC(C)c1nnc(NC(=O)c2sc3ccccc3c2Cl)s1
InChIKey: BCRJWQYTYBTEMJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 337.86, ALogP 4.78, HBA 5, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): CCN1C(c2ccccc2)=C(c2ccccc2)S/C1=C/C=C1\SC(=S)N(C)C1=O
InChIKey: ZDXRDUUIYLUIBE-KPNKYRRCSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 436.63, ALogP 5.8, HBA 5, HBD 0, PSA 23.55, QED 0.45
Compound (SMILES): CC(=O)NC(c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: FNQPYSGPNBPVSM-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 343.36, ALogP 3.14, HBA 6, HBD 2, PSA 105.36, QED 0.56
Compound (SMILES): Oc1nc(C(Cl)Cl)nc2sc3c(c12)CCN(Cc1ccccc1)C3
InChIKey: DUKANYHAEIZUED-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  18700 nM (pChEMBL 4.728000164031982)
Descriptors: MW 380.3, ALogP 4.43, HBA 5, HBD 1, PSA 49.25, QED 0.68
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: NCQACZDRZNCJQL-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 471.01, ALogP 4.52, HBA 6, HBD 0, PSA 66.4, QED 0.44
Compound (SMILES): Cc1conc1NC(c1cccs1)c1ccc2cccnc2c1O
InChIKey: LEOQDIYGKYAGMA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.4, ALogP 4.5, HBA 6, HBD 2, PSA 71.18, QED 0.57
Compound (SMILES): Cc1cc2cc(C=C(C#N)C#N)c(Cl)nc2cc1C
InChIKey: LLFRPPQLQABWDF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 267.72, ALogP 3.94, HBA 3, HBD 0, PSA 60.47, QED 0.58
Compound (SMILES): COc1ccc(-c2cc(N)n(S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)n2)cc1OC
InChIKey: PHKZOYOYFRWNDT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 449.36, ALogP 3.08, HBA 7, HBD 1, PSA 96.44, QED 0.37
Compound (SMILES): Cc1sc(NC(=O)c2ccco2)nc1-c1ccc2c(c1)CC(C)N2C(=O)C1CC1
InChIKey: LIKLXSXTRFGUKL-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 407.5, ALogP 4.65, HBA 5, HBD 1, PSA 75.44, QED 0.68
Compound (SMILES): CCOc1cccc(CNc2ccc(O)cc2)c1OCc1ccc(Cl)cc1Cl
InChIKey: DCOWMEBLEIGSFX-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 418.32, ALogP 6.29, HBA 4, HBD 2, PSA 50.72, QED 0.42
Compound (SMILES): COc1ccc(-c2oc(NC(=O)CCl)c(C#N)c2-c2ccc(OC)cc2)cc1
InChIKey: QHRBLPZVDAWMNS-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 396.83, ALogP 4.68, HBA 5, HBD 1, PSA 84.49, QED 0.61
Compound (SMILES): Cc1ccc(NC2=C(NC(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1Cl
InChIKey: ZABGJWMVDAAMRY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.86, ALogP 4.78, HBA 4, HBD 2, PSA 75.27, QED 0.64
Compound (SMILES): CCOc1c(O)ccc(/C=C2\SC(=S)NC2=O)c1[N+](=O)[O-]
InChIKey: JHIXMNZIIKALPE-YVMONPNESA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PubChem BioAssay. Caspase 7 Counterscreen for Selectivity Fluorescent Measured in Cell-Based System Using Plate Reader - 7052-04_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 25480 nM (pChEMBL 4.590000152587891)
Descriptors: MW 326.36, ALogP 2.19, HBA 7, HBD 2, PSA 101.7, QED 0.38
Compound (SMILES): Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1
InChIKey: RKJUPLSYCVWCTB-CMDGGOBGSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 481.57, ALogP 3.73, HBA 6, HBD 0, PSA 96.86, QED 0.55
Compound (SMILES): CCCCCCCCC[n+]1cccc2c3ccccc3ccc21.[Br-]
InChIKey: BTIYBCHEQNRAOS-UHFFFAOYSA-M
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 306.47, ALogP 6.03, HBA 0, HBD 0, PSA 3.88, QED 0.27
Compound (SMILES): C=CCN1C(=O)N/C(=C/c2ccc(N3CCOCC3)o2)C1=O
InChIKey: XDRDNDMOTYPHNN-ZRDIBKRKSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 303.32, ALogP 1.19, HBA 5, HBD 1, PSA 75.02, QED 0.51
Compound (SMILES): COC(=O)c1ccc(-c2ccc(C(c3c(C)n[nH]c3O)c3c(C)n[nH]c3O)o2)cc1
InChIKey: PBHGPBFYTOSLSJ-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 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 408.41, ALogP 3.39, HBA 7, HBD 4, PSA 137.26, QED 0.37
Compound (SMILES): COc1ccccc1-n1nnnc1S(=O)(=O)Cc1ccc(Cl)cc1
InChIKey: YOKQHLSKHXTHKY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.81, ALogP 2.3, HBA 7, HBD 0, PSA 86.97, QED 0.69
Compound (SMILES): O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(Sc2cccc3ccccc23)o1
InChIKey: CEPJKFDAQFVSJZ-HMMYKYKNSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 412.47, ALogP 5.05, HBA 4, HBD 1, PSA 62.55, QED 0.38
Compound (SMILES): Cc1ccc2[nH]c3c(N4CCc5ccccc5C4)ncnc3c2c1
InChIKey: XYPQUWRVEBRFOQ-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 314.39, ALogP 3.98, HBA 3, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccc(F)cc1
InChIKey: BOYRIPHPOSSJNS-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 255.25, ALogP 2.95, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): CCN1C(=S)SC(=O)C1=C1C=C(C)N(CCO)C(C)=C1
InChIKey: PQQFDUFBMANPCM-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 310.44, ALogP 2.24, HBA 5, HBD 1, PSA 43.78, QED 0.64
Compound (SMILES): CN=c1cccccc1S
InChIKey: AWURXEXTSBUSQH-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 151.23, ALogP 1.51, HBA 2, HBD 1, PSA 12.36, QED 0.54
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cccs2)sc(C)c1CC
InChIKey: MNIRUSQTAOVRIE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 323.44, ALogP 4.11, HBA 5, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(S)=NC4CC(C)(C)NC(C)(C)C4)cc3)sc2c1
InChIKey: ZMECXCUFCNSLRG-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 438.67, ALogP 6.28, HBA 4, HBD 3, PSA 49.31, QED 0.26
Compound (SMILES): CC(CNc1ccccc1O)C(=O)O
InChIKey: VXPKXHGFYVGAPT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 195.22, ALogP 1.52, HBA 3, HBD 3, PSA 69.56, QED 0.64
Compound (SMILES): Fc1ccc2nc(Nc3nc4cc5c(cc4s3)OCCO5)sc2c1
InChIKey: QSOMZIBTZRYYGF-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for STAT1 activators: cell-based high throughput assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 932, 1316, 1306 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 359.41, ALogP 4.56, HBA 7, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): CC(C)c1ccc2oc(-c3ccc(N)cc3)nc2c1
InChIKey: FBVSYPIUCWRDNG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 252.32, ALogP 4.2, HBA 3, HBD 1, PSA 52.05, QED 0.7
Compound (SMILES): O=C(Nc1ccc(-n2nncc2-c2ccco2)cc1)c1cc2ccccc2oc1=O
InChIKey: PGSHZAPPYXEFIH-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 398.38, ALogP 3.89, HBA 7, HBD 1, PSA 103.16, QED 0.46
Compound (SMILES): O=C(Cc1cccs1)Nc1nc2c(s1)CCCC2
InChIKey: PYFYONWWATZIHY-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: Confirmation of PNC Inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 278.4, ALogP 3.26, HBA 4, HBD 1, PSA 41.99, QED 0.94
Compound (SMILES): CCCc1ccc(Oc2c[nH]nc2-c2ccc(O)cc2O)cc1
InChIKey: AOGQBLZVZHYMHX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.35, ALogP 4.23, HBA 4, HBD 3, PSA 78.37, QED 0.66
Compound (SMILES): Oc1ccc(Br)cc1-c1nc2cnccn2c1NC1CCCC1
InChIKey: YXESZWPCZZYGIK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.25, ALogP 4.22, HBA 5, HBD 2, PSA 62.45, QED 0.72
Compound (SMILES): COc1ccc(C2CC(=O)N3CN(c4ccc(C)c(Cl)c4)CSC3=C2C#N)cc1OC
InChIKey: PCNJDSLBOCZXGV-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 455.97, ALogP 4.89, HBA 6, HBD 0, PSA 65.8, QED 0.65
Compound (SMILES): COc1ccc(-n2ncc3c(N4CCCc5ccccc54)ncnc32)cc1
InChIKey: VTSMLBIZEXDQGW-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 357.42, ALogP 3.91, HBA 6, HBD 0, PSA 56.07, QED 0.56
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2)o1)c1cc(-c2cccs2)nc2ccccc12
InChIKey: LTRWOPHBDJBIBD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.45, ALogP 5.27, HBA 6, HBD 1, PSA 80.91, QED 0.45
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccc2c(c1)OCCO2
InChIKey: ZFRKAZIFJQTJSC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 390.37, ALogP 4.66, HBA 5, HBD 1, PSA 73.59, QED 0.55
Compound (SMILES): O=C1CCOc2cc(OCc3ccccc3)ccc21
InChIKey: MLQFOEOUNIRULR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 254.28, ALogP 3.23, HBA 3, HBD 0, PSA 35.53, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc3c(=O)n4ccccc4nc3n(Cc3ccco3)c2=N)cc1
InChIKey: HBDBQJFHTDRORB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 446.49, ALogP 2.91, HBA 8, HBD 1, PSA 110.43, QED 0.43
Compound (SMILES): COc1ccc2nc(O)c(CN(CC3CCCO3)C(=O)Nc3ccc(F)cc3)cc2c1
InChIKey: XPEYGMCYECRCEX-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 425.46, ALogP 4.3, HBA 5, HBD 2, PSA 83.92, QED 0.62
Compound (SMILES): CCCCNC(=O)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: GDCWSBKEJDSGAK-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.4, ALogP 4.68, HBA 5, HBD 1, PSA 81.16, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc(NN=C(S)Nc2ccc(F)cc2)cc1
InChIKey: RGLNAJUUZUOOJA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.32, ALogP 3.46, HBA 4, HBD 3, PSA 79.56, QED 0.27
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: WPYHQFCCELQHCZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2498]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 406.47, ALogP 3.97, HBA 8, HBD 0, PSA 83.04, QED 0.32
Compound (SMILES): CC(C)c1nnc(NC(=O)c2sc3ccccc3c2Cl)s1
InChIKey: BCRJWQYTYBTEMJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 337.86, ALogP 4.78, HBA 5, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): CCN1C(c2ccccc2)=C(c2ccccc2)S/C1=C/C=C1\SC(=S)N(C)C1=O
InChIKey: ZDXRDUUIYLUIBE-KPNKYRRCSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 436.63, ALogP 5.8, HBA 5, HBD 0, PSA 23.55, QED 0.45
Compound (SMILES): CC(=O)NC(c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: FNQPYSGPNBPVSM-UHFFFAOYSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 343.36, ALogP 3.14, HBA 6, HBD 2, PSA 105.36, QED 0.56
Compound (SMILES): Oc1nc(C(Cl)Cl)nc2sc3c(c12)CCN(Cc1ccccc1)C3
InChIKey: DUKANYHAEIZUED-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  7870 nM (pChEMBL 5.104000091552734)
Descriptors: MW 380.3, ALogP 4.43, HBA 5, HBD 1, PSA 49.25, QED 0.68
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: NCQACZDRZNCJQL-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 471.01, ALogP 4.52, HBA 6, HBD 0, PSA 66.4, QED 0.44
Compound (SMILES): Cc1conc1NC(c1cccs1)c1ccc2cccnc2c1O
InChIKey: LEOQDIYGKYAGMA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.4, ALogP 4.5, HBA 6, HBD 2, PSA 71.18, QED 0.57
Compound (SMILES): COc1ccc(-c2cc(N)n(S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)n2)cc1OC
InChIKey: PHKZOYOYFRWNDT-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 449.36, ALogP 3.08, HBA 7, HBD 1, PSA 96.44, QED 0.37
Compound (SMILES): CCOc1cccc(CNc2ccc(O)cc2)c1OCc1ccc(Cl)cc1Cl
InChIKey: DCOWMEBLEIGSFX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.32, ALogP 6.29, HBA 4, HBD 2, PSA 50.72, QED 0.42
Compound (SMILES): COc1ccc(-c2oc(NC(=O)CCl)c(C#N)c2-c2ccc(OC)cc2)cc1
InChIKey: QHRBLPZVDAWMNS-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 396.83, ALogP 4.68, HBA 5, HBD 1, PSA 84.49, QED 0.61
Compound (SMILES): Cc1ccc(NC2=C(NC(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1Cl
InChIKey: ZABGJWMVDAAMRY-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 416.86, ALogP 4.78, HBA 4, HBD 2, PSA 75.27, QED 0.64
Compound (SMILES): CCOc1c(O)ccc(/C=C2\SC(=S)NC2=O)c1[N+](=O)[O-]
InChIKey: JHIXMNZIIKALPE-YVMONPNESA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: PubChem BioAssay. Caspase 8 Counterscreen for Selectivity Fluorescent Measured in Biochemical System Using Plate Reader - 7052-05_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 326.36, ALogP 2.19, HBA 7, HBD 2, PSA 101.7, QED 0.38
Compound (SMILES): Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1
InChIKey: RKJUPLSYCVWCTB-CMDGGOBGSA-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 481.57, ALogP 3.73, HBA 6, HBD 0, PSA 96.86, QED 0.55
Compound (SMILES): CCCCCCCCC[n+]1cccc2c3ccccc3ccc21.[Br-]
InChIKey: BTIYBCHEQNRAOS-UHFFFAOYSA-M
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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 306.47, ALogP 6.03, HBA 0, HBD 0, PSA 3.88, QED 0.27
Compound (SMILES): C=CCN1C(=O)N/C(=C/c2ccc(N3CCOCC3)o2)C1=O
InChIKey: XDRDNDMOTYPHNN-ZRDIBKRKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 303.32, ALogP 1.19, HBA 5, HBD 1, PSA 75.02, QED 0.51
Compound (SMILES): COC(=O)c1ccc(-c2ccc(C(c3c(C)n[nH]c3O)c3c(C)n[nH]c3O)o2)cc1
InChIKey: PBHGPBFYTOSLSJ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response assay to identify inhibitors of human tyrosyl-DNA phosphodiesterase 2 (TDP2).   (Class of assay: confirmatory) 
Measurement: IC50 = 74279 nM (pChEMBL 4.130000114440918)
Descriptors: MW 408.41, ALogP 3.39, HBA 7, HBD 4, PSA 137.26, QED 0.37
Compound (SMILES): COc1ccccc1-n1nnnc1S(=O)(=O)Cc1ccc(Cl)cc1
InChIKey: YOKQHLSKHXTHKY-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 = 5096 nM (pChEMBL 5.289999961853027)
Descriptors: MW 364.81, ALogP 2.3, HBA 7, HBD 0, PSA 86.97, QED 0.69
Compound (SMILES): O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(Sc2cccc3ccccc23)o1
InChIKey: CEPJKFDAQFVSJZ-HMMYKYKNSA-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 412.47, ALogP 5.05, HBA 4, HBD 1, PSA 62.55, QED 0.38
Compound (SMILES): Cc1ccc2[nH]c3c(N4CCc5ccccc5C4)ncnc3c2c1
InChIKey: XYPQUWRVEBRFOQ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  5956 nM (pChEMBL 5.224999904632568)
Descriptors: MW 314.39, ALogP 3.98, HBA 3, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccc(F)cc1
InChIKey: BOYRIPHPOSSJNS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 255.25, ALogP 2.95, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): CN=c1cccccc1S
InChIKey: AWURXEXTSBUSQH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 151.23, ALogP 1.51, HBA 2, HBD 1, PSA 12.36, QED 0.54
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(S)=NC4CC(C)(C)NC(C)(C)C4)cc3)sc2c1
InChIKey: ZMECXCUFCNSLRG-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 438.67, ALogP 6.28, HBA 4, HBD 3, PSA 49.31, QED 0.26
Compound (SMILES): CC(CNc1ccccc1O)C(=O)O
InChIKey: VXPKXHGFYVGAPT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 195.22, ALogP 1.52, HBA 3, HBD 3, PSA 69.56, QED 0.64
Compound (SMILES): Fc1ccc2nc(Nc3nc4cc5c(cc4s3)OCCO5)sc2c1
InChIKey: QSOMZIBTZRYYGF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 359.41, ALogP 4.56, HBA 7, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): CC(C)c1ccc2oc(-c3ccc(N)cc3)nc2c1
InChIKey: FBVSYPIUCWRDNG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 252.32, ALogP 4.2, HBA 3, HBD 1, PSA 52.05, QED 0.7
Compound (SMILES): O=C(Nc1ccc(-n2nncc2-c2ccco2)cc1)c1cc2ccccc2oc1=O
InChIKey: PGSHZAPPYXEFIH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 398.38, ALogP 3.89, HBA 7, HBD 1, PSA 103.16, QED 0.46
Compound (SMILES): CCCc1ccc(Oc2c[nH]nc2-c2ccc(O)cc2O)cc1
InChIKey: AOGQBLZVZHYMHX-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 310.35, ALogP 4.23, HBA 4, HBD 3, PSA 78.37, QED 0.66
Compound (SMILES): Oc1ccc(Br)cc1-c1nc2cnccn2c1NC1CCCC1
InChIKey: YXESZWPCZZYGIK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 373.25, ALogP 4.22, HBA 5, HBD 2, PSA 62.45, QED 0.72
Compound (SMILES): COc1ccc(C2CC(=O)N3CN(c4ccc(C)c(Cl)c4)CSC3=C2C#N)cc1OC
InChIKey: PCNJDSLBOCZXGV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 455.97, ALogP 4.89, HBA 6, HBD 0, PSA 65.8, QED 0.65
Compound (SMILES): COc1ccc(-n2ncc3c(N4CCCc5ccccc54)ncnc32)cc1
InChIKey: VTSMLBIZEXDQGW-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 357.42, ALogP 3.91, HBA 6, HBD 0, PSA 56.07, QED 0.56
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2)o1)c1cc(-c2cccs2)nc2ccccc12
InChIKey: LTRWOPHBDJBIBD-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 6153 nM (pChEMBL 5.210000038146973)
Descriptors: MW 398.45, ALogP 5.27, HBA 6, HBD 1, PSA 80.91, QED 0.45
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccc2c(c1)OCCO2
InChIKey: ZFRKAZIFJQTJSC-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 390.37, ALogP 4.66, HBA 5, HBD 1, PSA 73.59, QED 0.55
Compound (SMILES): O=C1CCOc2cc(OCc3ccccc3)ccc21
InChIKey: MLQFOEOUNIRULR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 254.28, ALogP 3.23, HBA 3, HBD 0, PSA 35.53, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc3c(=O)n4ccccc4nc3n(Cc3ccco3)c2=N)cc1
InChIKey: HBDBQJFHTDRORB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 446.49, ALogP 2.91, HBA 8, HBD 1, PSA 110.43, QED 0.43
Compound (SMILES): CCCCNC(=O)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: GDCWSBKEJDSGAK-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 361.4, ALogP 4.68, HBA 5, HBD 1, PSA 81.16, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc(NN=C(S)Nc2ccc(F)cc2)cc1
InChIKey: RGLNAJUUZUOOJA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.32, ALogP 3.46, HBA 4, HBD 3, PSA 79.56, QED 0.27
Compound (SMILES): CC(C)c1nnc(NC(=O)c2sc3ccccc3c2Cl)s1
InChIKey: BCRJWQYTYBTEMJ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct 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 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 337.86, ALogP 4.78, HBA 5, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): CCN1C(c2ccccc2)=C(c2ccccc2)S/C1=C/C=C1\SC(=S)N(C)C1=O
InChIKey: ZDXRDUUIYLUIBE-KPNKYRRCSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 436.63, ALogP 5.8, HBA 5, HBD 0, PSA 23.55, QED 0.45