lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C(=O)O)cccc1-c1ccc(/C=N/Nc2ccc(Br)cc2)o1
InChIKey: XSWMZGMUJQTAAH-SRZZPIQSSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.24, ALogP 5.16, HBA 4, HBD 2, PSA 74.83, QED 0.46
Compound (SMILES): O=C1Nn2c(nc3c(c2=O)CCCC3)/C1=N/Nc1cccc(C(F)(F)F)c1
InChIKey: ZUGDHVGQUMCMSJ-QRVIBDJDSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 377.33, ALogP 2.04, HBA 6, HBD 2, PSA 88.38, QED 0.78
Compound (SMILES): NC(=O)c1ccccc1/N=C/C=C(\O)c1ccccc1
InChIKey: FCEFMKSEZNRGQR-ODXRKRKHSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 266.3, ALogP 3.09, HBA 3, HBD 2, PSA 75.68, QED 0.66
Compound (SMILES): OCC(CO)(CO)/N=C/c1c(O)ccc2ccccc12
InChIKey: FCOBRBNHDSNMTB-FRKPEAEDSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 275.3, ALogP 0.68, HBA 5, HBD 4, PSA 93.28, QED 0.6
Compound (SMILES): CCCCn1/c(=N/C(=O)c2cccnc2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChIKey: HMLYNSHDDHJYNW-SZXQPVLSSA-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 445.48, ALogP 2.76, HBA 8, HBD 0, PSA 107.92, QED 0.33
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)c2ccccc2n1
InChIKey: ORRQENJAAWAKLX-AWQFTUOYSA-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 = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 429.23, ALogP 3.68, HBA 6, HBD 2, PSA 117.72, QED 0.37
Compound (SMILES): Nc1nonc1C(=O)NCC/N=C/c1cc(Cc2ccccc2)cc(Br)c1O
InChIKey: FNTXZPIFHIHNPC-SSDVNMTOSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 444.29, ALogP 2.56, HBA 7, HBD 3, PSA 126.63, QED 0.38
Compound (SMILES): Oc1[nH]c2ccccc2c1/C=N/c1nccs1
InChIKey: BSKQAAYIGGYUAZ-VGOFMYFVSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 243.29, ALogP 3.08, HBA 4, HBD 2, PSA 61.27, QED 0.68
Compound (SMILES): CNC(=S)N/N=C/c1cn(CCOc2ccc(OC)cc2)c2ccccc12
InChIKey: RWGCAWBFUPGYEE-LPYMAVHISA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 382.49, ALogP 3.16, HBA 5, HBD 2, PSA 59.81, QED 0.37
Compound (SMILES): COc1ccc(NC(C)C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1
InChIKey: ULMMXYBIBWLCFT-CXUHLZMHSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 15784 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.38, ALogP 2.62, HBA 7, HBD 2, PSA 105.86, QED 0.45
Compound (SMILES): CCN(CC)c1ccc(/N=C/c2ccccc2[N+](=O)[O-])cc1
InChIKey: XGEMBWZUWCISAT-QGOAFFKASA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 297.36, ALogP 4.19, HBA 4, HBD 0, PSA 58.74, QED 0.46
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(/N=C/c3cc([N+](=O)[O-])ccc3O)C2=O)o1
InChIKey: JPLXZLVPSVAFLM-KTNAISAUSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.41, ALogP 3.44, HBA 8, HBD 1, PSA 109.18, QED 0.28
Compound (SMILES): O=c1c2c3nc4ccccc4nc3n(/N=C/c3ccco3)c2ncn1CCC1=CCCCC1
InChIKey: DDOIMADFVLGKHN-JFLMPSFJSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.49, ALogP 4.66, HBA 8, HBD 0, PSA 91.1, QED 0.29
Compound (SMILES): O=C(CNc1ccc2ccccc2c1)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: CBXUTJMCUCDJGD-VXLYETTFSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4951 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.32, ALogP 2.9, HBA 6, HBD 2, PSA 109.77, QED 0.41
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1O)C1C(=O)c2ccccc2C1=O
InChIKey: GQLYDVMZCINUCC-VXLYETTFSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.32, ALogP 2.19, HBA 5, HBD 2, PSA 95.83, QED 0.51
Compound (SMILES): C/C(=N\NC(=O)c1cc(-c2cccs2)nc2ccccc12)c1ccccn1
InChIKey: BQDWKRZBBOBZSQ-ZVHZXABRSA-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 372.45, ALogP 4.51, HBA 5, HBD 1, PSA 67.24, QED 0.42
Compound (SMILES): Clc1cccc(/C=N/Nc2nc(Cl)nc3ccccc23)c1
InChIKey: VXASNVTZUAQKMT-GIJQJNRQSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 19039.02 nM (pChEMBL 4.71999979019165)
Descriptors: MW 317.18, ALogP 4.38, HBA 4, HBD 1, PSA 50.17, QED 0.44
Compound (SMILES): Cc1nnc(N/N=C/c2ccc(-c3ccc(Br)cc3)o2)n1N.Cl
InChIKey: KFLQWYGJTCGCGB-XIDBHWPPSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.2, ALogP 2.77, HBA 7, HBD 2, PSA 94.26, QED 0.42
Compound (SMILES): Cc1ccc(NCC(=O)N/N=C\c2ccc([N+](=O)[O-])o2)cc1
InChIKey: MUHBZXWIFFRFDF-PXNMLYILSA-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 302.29, ALogP 2.06, HBA 6, HBD 2, PSA 109.77, QED 0.48
Compound (SMILES): Cc1ccc(-c2nc(N/N=C/c3cccnc3)c3ccccc3n2)cc1
InChIKey: CJSCJQGMZQLTQM-OEAKJJBVSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 339.4, ALogP 4.45, HBA 5, HBD 1, PSA 63.06, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2cccs2)cc1
InChIKey: FIUOGNMGXXVDTP-LPYMAVHISA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 7029 nM (pChEMBL 5.150000095367432)
Descriptors: MW 423.52, ALogP 3.69, HBA 7, HBD 2, PSA 102.37, QED 0.36
Compound (SMILES): C/C(=N\N=C(/N)SC1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O)c1cccs1
InChIKey: URBMKPBTNIPICZ-ZVBGSRNCSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 441.37, ALogP 4.16, HBA 6, HBD 1, PSA 88.12, QED 0.33
Compound (SMILES): Oc1ccc2ccccc2c1/C=N\C12CN3CCN(CN(C3)C1)C2
InChIKey: QFZSMDVUUHMSJC-UKWGHVSLSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 322.41, ALogP 1.56, HBA 5, HBD 1, PSA 42.31, QED 0.85
Compound (SMILES): CC(C)COC(=O)c1cccc2c1-c1ccccc1/C2=N\O
InChIKey: UQSNPQSSKHESRC-HTXNQAPBSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.34, ALogP 3.71, HBA 4, HBD 1, PSA 58.89, QED 0.46
Compound (SMILES): CCN(CC)c1ccc(/C=N/Nc2nc(C)cc(O)n2)cc1
InChIKey: YUYXJHYCSQCDNV-GZTJUZNOSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 299.38, ALogP 2.78, HBA 6, HBD 2, PSA 73.64, QED 0.63
Compound (SMILES): Cc1ccccc1C(=O)O/N=C/c1c(N2CCOCC2)n(C)c2ccccc12
InChIKey: RLVILEVPFWWDKZ-HZHRSRAPSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 377.44, ALogP 3.51, HBA 6, HBD 0, PSA 56.06, QED 0.4
Compound (SMILES): COc1ccc(/C=N/Nc2ccc(C(=O)O)cc2)cc1Br
InChIKey: WMULWTVQNPWLPL-RQZCQDPDSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 349.18, ALogP 3.6, HBA 4, HBD 2, PSA 70.92, QED 0.64
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N\C(=O)C(C)(C)C
InChIKey: TUESRXUNLAYQJP-PLRJNAJWSA-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 440.5, ALogP 2.34, HBA 8, HBD 0, PSA 104.26, QED 0.33
Compound (SMILES): COc1ccc(/C=N/c2c(-c3ccco3)nc3ccccn23)cc1OC
InChIKey: DJDHTRULUUTXOC-FYJGNVAPSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 347.37, ALogP 4.36, HBA 6, HBD 0, PSA 61.26, QED 0.5
Compound (SMILES): Br.COc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCCO)cc1
InChIKey: YKSJEAXFJYBECN-DCXSSQDFSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 489.62, ALogP 2.86, HBA 8, HBD 1, PSA 93.36, QED 0.53
Compound (SMILES): Oc1ccc2ccccc2c1/C=N/Cc1ccccc1
InChIKey: CTMYZNZIVQEMHN-CPNJWEJPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 261.32, ALogP 4.16, HBA 2, HBD 1, PSA 32.59, QED 0.71
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/Nc1ccccc1[N+](=O)[O-]
InChIKey: XQRQJCBAJUIKDH-LICLKQGHSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 294.31, ALogP 3.83, HBA 4, HBD 2, PSA 83.32, QED 0.44
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1O
InChIKey: GLKKKGCVBGIVLP-WGOQTCKBSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.46, ALogP 4.29, HBA 6, HBD 2, PSA 96.7, QED 0.36
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/Nc1nncn1N.Cl
InChIKey: VLTDISXDEQPOHN-JSSTZBRYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 255.29, ALogP 1.23, HBA 6, HBD 3, PSA 96.91, QED 0.37
Compound (SMILES): Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1/N=C/c1cccc(O)c1
InChIKey: RVOOLNVVFOCGTD-FSJBWODESA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 449.52, ALogP 3.65, HBA 9, HBD 2, PSA 123.46, QED 0.4
Compound (SMILES): CC1(CC(=O)N/N=C/c2cc([N+](=O)[O-])c(O)cc2O)OCCO1
InChIKey: LYHSTEAWGQQMAT-VGOFMYFVSA-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 325.28, ALogP 0.61, HBA 8, HBD 3, PSA 143.52, QED 0.41
Compound (SMILES): O=c1/c(=C\c2ccc3c(c2)OCO3)sc2n1CCCN=2
InChIKey: BUSMPEGMXHJTDS-KPKJPENVSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 288.33, ALogP 0.49, HBA 6, HBD 0, PSA 52.82, QED 0.77
Compound (SMILES): Oc1c(Br)cc(/C=N/c2ccc3[nH]c(-c4ccccc4)nc3c2)c(O)c1Br
InChIKey: MMXDBPXQWPQIGR-AUEPDCJTSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 487.15, ALogP 5.92, HBA 4, HBD 3, PSA 81.5, QED 0.31
Compound (SMILES): COc1cccc(/C=N/n2c(C)nc3ccccc32)c1OC
InChIKey: DIFTYWFUHVLWNQ-WOJGMQOQSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 295.34, ALogP 3.24, HBA 5, HBD 0, PSA 48.64, QED 0.69
Compound (SMILES): Cc1cc(C)n(CCC(=O)N/N=C/c2c(O)ccc3ccccc23)n1
InChIKey: IOCGUKOUGPGNMV-UDWIEESQSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 336.4, ALogP 2.9, HBA 5, HBD 2, PSA 79.51, QED 0.56
Compound (SMILES): CCCn1/c(=N\C(C)=O)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChIKey: QPNATJLXVLEULU-JZJYNLBNSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.39, ALogP 1.68, HBA 7, HBD 0, PSA 95.03, QED 0.52
Compound (SMILES): COc1cccc(C(=O)/C=C/Nc2cccc(O)c2)c1
InChIKey: FLDNJAIKKISQOB-CMDGGOBGSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 269.3, ALogP 3.21, HBA 4, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): COc1ccc(/C=N/NC(N)=S)cc1OC(=O)c1cccc2ccccc12
InChIKey: PYAMNADAQIAPDC-WSDLNYQXSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.44, ALogP 3.23, HBA 5, HBD 2, PSA 85.94, QED 0.23
Compound (SMILES): Oc1c(/C=N/c2cccc3cccnc23)sc2ccccc12
InChIKey: KMCISLJBVNPREM-RGVLZGJSSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 304.37, ALogP 4.91, HBA 4, HBD 1, PSA 45.48, QED 0.53
Compound (SMILES): COc1cc(/C=N/Nc2snc(SC)c2C#N)cc(OC)c1OC
InChIKey: CCHKFOOWXZJJFO-CAOOACKPSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 364.45, ALogP 3.21, HBA 9, HBD 1, PSA 88.76, QED 0.46
Compound (SMILES): NC(=O)c1ccccc1/N=C/C=C(\O)c1ccco1
InChIKey: CATWVIZUGQQYCZ-PBEGFQAWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 256.26, ALogP 2.68, HBA 4, HBD 2, PSA 88.82, QED 0.65
Compound (SMILES): CCSc1ncc(/C=N/Nc2ccc(Cl)cc2)n1C
InChIKey: VXHDIPBISFRJKK-CXUHLZMHSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 294.81, ALogP 3.63, HBA 5, HBD 1, PSA 42.21, QED 0.52
Compound (SMILES): Cc1ncc(CO)c(/C=N/NC(=S)Nc2ccc(F)cc2)c1O
InChIKey: AHZAJUMYTRKYHO-CNHKJKLMSA-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 334.38, ALogP 2.05, HBA 5, HBD 4, PSA 89.77, QED 0.39
Compound (SMILES): Cc1ccc(NC(=S)N/N=C/c2ccc([N+](=O)[O-])s2)cc1
InChIKey: VCWSBOYDLOTCCC-RIYZIHGNSA-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 320.4, ALogP 3.29, HBA 5, HBD 2, PSA 79.56, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/Nc2nc3ccccc3[nH]2)c1
InChIKey: INTFNAOTAHTHOX-OVCLIPMQSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 297.27, ALogP 2.62, HBA 6, HBD 3, PSA 116.44, QED 0.39
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(O)c(Br)c1)c1cc2c(ccc3ccccc32)o1
InChIKey: IXMFDGKJBVOJRF-AUEPDCJTSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: Cytotoxicity screen of selected hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2501, AID2615, AID2775, AID435001, AID449729, AID485276, AID485288]
Measurement: EC50  32270 nM (pChEMBL 4.491000175476074)
Descriptors: MW 488.14, ALogP 5.58, HBA 4, HBD 2, PSA 74.83, QED 0.29
Compound (SMILES): CCc1ccc(S(=O)(=O)/N=C2\C=C(Nc3cccc(C(=O)O)c3)C(=O)c3ccccc32)cc1
InChIKey: RYVRPCQNGCQISY-HPNDGRJYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 460.51, ALogP 4.32, HBA 5, HBD 2, PSA 112.9, QED 0.57
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccco2)S/C1=N/c1ccc(OC)cc1
InChIKey: PJISWKBBHQWKMQ-MPOVVXLQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.42, ALogP 4.3, HBA 5, HBD 0, PSA 55.04, QED 0.76
Compound (SMILES): O=C(CSc1nnc(SCc2ccccc2)s1)N/N=C/C=C/c1ccco1
InChIKey: UOBUXBNSIUGAKV-MOPJDAFUSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 416.55, ALogP 4.33, HBA 8, HBD 1, PSA 80.38, QED 0.32
Compound (SMILES): O=C(N/N=C/c1ccc[nH]1)c1ccc(COc2cccc3cccnc23)cc1
InChIKey: UIPIRPSFXHQIOT-AFUMVMLFSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 3994 nM (pChEMBL 5.400000095367432)
Descriptors: MW 370.41, ALogP 3.91, HBA 4, HBD 2, PSA 79.37, QED 0.4
Compound (SMILES): Cc1cc(-c2ccc(/C=N/n3cnnc3)o2)c([N+](=O)[O-])cc1C
InChIKey: HLAFEYIEKYZTEB-CNHKJKLMSA-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 311.3, ALogP 2.95, HBA 7, HBD 0, PSA 99.35, QED 0.42
Compound (SMILES): O=C(Oc1cccc(/N=C2\C(=O)c3ccccc3C(O)=C2n2nnc3ccccc32)c1)c1ccc([N+](=O)[O-])cc1
InChIKey: RBWFMAZMPCMMDJ-JVCXMKTPSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 19342 nM (pChEMBL 4.710000038146973)
Descriptors: MW 531.48, ALogP 5.41, HBA 10, HBD 1, PSA 149.81, QED 0.14
Compound (SMILES): CC(/C=N/Nc1nc2ccccc2[nH]1)=C\c1ccccc1
InChIKey: MJFYHRZGUJYCJC-GTSFMQCKSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 276.34, ALogP 4.06, HBA 3, HBD 2, PSA 53.07, QED 0.56
Compound (SMILES): Cc1cc(SCC(=O)N/N=C/c2ccc(O)c(O)c2O)c(C)cc1Br
InChIKey: MHXNCTXMKNIAOZ-FBCYGCLPSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 425.3, ALogP 3.43, HBA 6, HBD 4, PSA 102.15, QED 0.25
Compound (SMILES): CC1=C/C(=N/c2c(C)n(C)n(-c3ccccc3)c2=O)C=CC1=O
InChIKey: NAVKFCDCICVMQS-XMHGGMMESA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 307.35, ALogP 2.64, HBA 5, HBD 0, PSA 56.36, QED 0.8
Compound (SMILES): O=C(CCSc1nc2ccccc2s1)N/N=C/c1c(O)ccc2ccccc12
InChIKey: HIXCTQPWGOTOQQ-LPYMAVHISA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 407.52, ALogP 4.79, HBA 6, HBD 2, PSA 74.58, QED 0.27
Compound (SMILES): Oc1c(Br)cc(/C=N/n2c(S)nnc2-c2ccccc2)c(Br)c1O
InChIKey: YGFSSBKDFGKCSU-CNHKJKLMSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 470.15, ALogP 4.05, HBA 7, HBD 3, PSA 83.53, QED 0.31
Compound (SMILES): O=C(CCl)c1c[nH]c(/C=N/Nc2ccc([N+](=O)[O-])cc2)c1
InChIKey: JWURPQAPACOLQC-LZYBPNLTSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.71, ALogP 2.79, HBA 5, HBD 2, PSA 100.39, QED 0.28
Compound (SMILES): CCn1c(C)nc2cc(C(=O)N/N=C/c3ccc(O)c(O)c3O)ccc21
InChIKey: ACGKZTTVUAVCNN-DJKKODMXSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  27530 nM (pChEMBL 4.559999942779541)
Descriptors: MW 354.37, ALogP 2.25, HBA 7, HBD 4, PSA 119.97, QED 0.33
Compound (SMILES): C=CC/N=c1\scc(-c2ccccc2)n1/N=C/c1ccccn1
InChIKey: LXQCSZJGSMDNLU-RXFJDIBSSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 320.42, ALogP 3.58, HBA 5, HBD 0, PSA 42.54, QED 0.52
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)c1
InChIKey: OAWXPUNEXWVNEF-WOJGMQOQSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 408.51, ALogP 1.97, HBA 6, HBD 3, PSA 103.26, QED 0.38
Compound (SMILES): COc1cccc(OCc2cc(/C=N/Nc3ccc(C(=O)O)cc3)ccc2OC)c1
InChIKey: XAVIKIBYDAOWPO-ZVHZXABRSA-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. (Class of assay: confirmatory) 
Measurement: IC50  7370 nM (pChEMBL 5.132999897003174)
Descriptors: MW 406.44, ALogP 4.43, HBA 6, HBD 2, PSA 89.38, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccccc1NC(=S)N/N=C/c1ccc(O)c(O)c1
InChIKey: JWFMXPSDVRMODA-OVCLIPMQSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 4152 nM (pChEMBL 5.380000114440918)
Descriptors: MW 332.34, ALogP 2.33, HBA 6, HBD 4, PSA 120.02, QED 0.22
Compound (SMILES): CO/C(O)=C(/C=N/c1ccc(O)cc1)[N+](=O)[O-]
InChIKey: VITWOVCXQXKNAC-AOXGIJKRSA-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 = 8891.4 nM (pChEMBL 5.050000190734863)
Descriptors: MW 238.2, ALogP 1.74, HBA 6, HBD 2, PSA 105.19, QED 0.36
Compound (SMILES): COc1cc(SC#N)ccc1/N=C/c1c(C)nn(-c2cccc3ccccc23)c1O
InChIKey: QHLJILGNAACLAL-DHRITJCHSA-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 414.49, ALogP 5.37, HBA 7, HBD 1, PSA 83.43, QED 0.27
Compound (SMILES): Cc1ccc2c(Cl)c(C(=O)N/N=C/c3cccn3C)sc2c1
InChIKey: WUIYBYNMOJFGNB-GIJQJNRQSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 331.83, ALogP 3.97, HBA 4, HBD 1, PSA 46.39, QED 0.57
Compound (SMILES): Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccncc4)n(CCCOC(C)C)c3nc12
InChIKey: IVXYBZMFBDVZHZ-QUPMIFSKSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 456.51, ALogP 2.78, HBA 8, HBD 0, PSA 114.64, QED 0.33
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/N=C(N)N)cc1OC
InChIKey: UAJVAORBEDZLAX-SSDVNMTOSA-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 364.41, ALogP 2.16, HBA 6, HBD 2, PSA 113.04, QED 0.4
Compound (SMILES): C(=N/c1ccc(Nc2ccccc2)cc1)\c1ccc2ccccc2c1
InChIKey: MLOKWEYJRZXPOH-JJIBRWJFSA-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 322.41, ALogP 6.33, HBA 2, HBD 1, PSA 24.39, QED 0.44
Compound (SMILES): CCN(CC)c1ccc(/C=N/Nc2ccc(C)cc2)c(O)c1.Cl
InChIKey: QMVGSPCJWWJGAA-XTWSRORZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.4, ALogP 3.99, HBA 4, HBD 2, PSA 47.86, QED 0.63
Compound (SMILES): Sc1nnc(-c2[nH]nc3c2CCC3)n1/N=C/C=C/c1ccco1
InChIKey: QNHXZESVEAJTLD-JJJMAJKISA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 326.38, ALogP 2.59, HBA 7, HBD 2, PSA 84.89, QED 0.57
Compound (SMILES): CC(C)(C)c1nnc(N/N=C/c2ccccc2O)n(N)c1=O
InChIKey: RQRJIIURDVCNNU-LZYBPNLTSA-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 302.34, ALogP 0.8, HBA 8, HBD 3, PSA 118.42, QED 0.44
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N/Nc1ccc(Cl)c(C(=O)O)c1
InChIKey: KWAMLKJCMIPJPG-UFFVCSGVSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 389.24, ALogP 4.63, HBA 5, HBD 2, PSA 79.51, QED 0.49
Compound (SMILES): O=C(CSCC(=O)Nc1ccccc1)N/N=C/c1c(O)ccc2ccccc12
InChIKey: SDYUMPAATOFHQA-WSDLNYQXSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 3335 nM (pChEMBL 5.480000019073486)
Descriptors: MW 393.47, ALogP 3.37, HBA 5, HBD 3, PSA 90.79, QED 0.42
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=S)NCc2ccco2)cc1
InChIKey: VJUNLCDAPXNXGM-XDHOZWIPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.46, ALogP 3.12, HBA 4, HBD 2, PSA 52.8, QED 0.46
Compound (SMILES): C/C(=N\Nc1nc2ccccc2s1)c1cccs1
InChIKey: WIIICVDDUPCHDQ-OQLLNIDSSA-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 = 9270 nM (pChEMBL 5.03000020980835)
Descriptors: MW 273.39, ALogP 4.19, HBA 5, HBD 1, PSA 37.28, QED 0.57
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2ccc(OC(=O)c3ccccc3Cl)cc2)cc1
InChIKey: YRKHMMSNNIQPFI-YDZHTSKRSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.81, ALogP 4.7, HBA 5, HBD 2, PSA 87.99, QED 0.27
Compound (SMILES): C/C(=N\NC(=O)CSCc1ccccc1Cl)c1cc(O)ccc1O
InChIKey: JRPYLHYQIOUTAV-YBFXNURJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.85, ALogP 3.52, HBA 5, HBD 3, PSA 81.92, QED 0.42
Compound (SMILES): Cc1cccc(/C=N/Nc2ccc3ccccc3n2)c1
InChIKey: OZMDDVPOMNKRFK-LDADJPATSA-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 261.33, ALogP 3.99, HBA 3, HBD 1, PSA 37.28, QED 0.57
Compound (SMILES): Oc1ccc(/N=C/c2c(O)ccc3ccccc23)cc1
InChIKey: KPLUVIWNJYXFQT-WOJGMQOQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 263.3, ALogP 4, HBA 3, HBD 2, PSA 52.82, QED 0.69
Compound (SMILES): Cc1cccc(N/C=C/C(=O)c2cccs2)c1C
InChIKey: XEZVLMLBZQVCKJ-CMDGGOBGSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 257.36, ALogP 4.17, HBA 3, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): Cc1nc2ccccc2nc1N/N=C/c1ccc(O)cc1O
InChIKey: OYIDIMLRONJMSI-RQZCQDPDSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.31, ALogP 2.8, HBA 6, HBD 3, PSA 90.63, QED 0.51
Compound (SMILES): COc1ccc2[nH]c3c(=O)n(/N=C/[C@H]4C(C)C=C(C)CC4C)c(=O)[nH]c3c2c1
InChIKey: VJKINILCVSZAGY-HWQYGAMVSA-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 380.45, ALogP 3.25, HBA 5, HBD 2, PSA 92.24, QED 0.54
Compound (SMILES): CC(/C=C(\O)c1ccncc1)=N\c1ccccc1O
InChIKey: UONIRHZLGOAOSO-JBOZTJCHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 254.29, ALogP 3.48, HBA 4, HBD 2, PSA 65.71, QED 0.65
Compound (SMILES): N#Cc1c2c(c(=S)n(-c3ccccc3)c1N)CCCC2
InChIKey: JUPIDLYUQINAID-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 281.38, ALogP 3.54, HBA 4, HBD 1, PSA 54.74, QED 0.81
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCOCC2)o1)c1cccc(C(F)(F)F)c1
InChIKey: MXDHUQOHVGOBBW-SRZZPIQSSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.33, ALogP 2.9, HBA 5, HBD 1, PSA 67.07, QED 0.67
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N/N=C/C=C/c3ccccc3)[nH]n2)s1
InChIKey: MTUYXGPNTGJRRQ-CEGJKDKLSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.42, ALogP 3.88, HBA 4, HBD 2, PSA 70.14, QED 0.55
Compound (SMILES): O=C(CCc1ccc(O)c(O)c1)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIKey: JSDHSJVUINYUGH-QGMBQPNBSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 373.32, ALogP 1.82, HBA 8, HBD 3, PSA 143.52, QED 0.3