lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Cn2c(SCc3ccc(Cl)c(Cl)c3)nnc2-c2ccccn2)cc1
InChIKey: BXDCBVAPWIWPJR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2500]
Measurement: EC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 457.39, ALogP 6, HBA 6, HBD 0, PSA 52.83, QED 0.32
Compound (SMILES): O=C(C[C@@H]1C/C=C/CC[C@H](Cc2ccc(F)cc2)C(=O)OC[C@@H](Cc2ccccc2)NC1=O)N[C@H](CO)Cc1ccccc1
InChIKey: RKSMAKOUSPJGSV-PUJBUJBMSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 14980 nM (pChEMBL 4.820000171661377)
Descriptors: MW 600.73, ALogP 4.72, HBA 5, HBD 3, PSA 104.73, QED 0.23
Compound (SMILES): Cc1cnc(C=NNC(N)=S)c2cccc(N)c12
InChIKey: CKVSOKYEBQAXKF-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 259.34, ALogP 1.29, HBA 4, HBD 3, PSA 89.32, QED 0.33
Compound (SMILES): CCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)NCCCN(CC)CC)cc3)c(=O)c2cc1OCC
InChIKey: AHKUZMGSLDTPFX-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  40140 nM (pChEMBL 4.395999908447266)
Descriptors: MW 512.68, ALogP 4.37, HBA 7, HBD 2, PSA 88.59, QED 0.26
Compound (SMILES): Nc1ccc2c(c1)Cc1cc(N)c(Cl)cc1-2
InChIKey: HNVPFPLBIJCROA-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  8460 nM (pChEMBL 5.072999954223633)
Descriptors: MW 230.7, ALogP 3.08, HBA 2, HBD 2, PSA 52.04, QED 0.58
Compound (SMILES): CC1CCCCN1CCCNC(=O)c1nn(C)c2c1CSc1ccccc1-2
InChIKey: VDHQZNZEOFTUJI-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  10610.09 nM (pChEMBL 4.973999977111816)
Descriptors: MW 384.55, ALogP 3.69, HBA 5, HBD 1, PSA 50.16, QED 0.8
Compound (SMILES): CC(C)C[C@@H]1CN=C(N)N1C[C@@H]1CCCN1C[C@@H](C(C)C)N1C[C@@H](Cc2ccccc2)N(CCc2ccc(Cl)c(Cl)c2)C1=N
InChIKey: ZXMKGUQSCOBXGD-PIGLOVQCSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 16710 nM (pChEMBL 4.78000020980835)
Descriptors: MW 640.75, ALogP 6.23, HBA 5, HBD 2, PSA 75.19, QED 0.27
Compound (SMILES): CCC(C)c1ccc(NC(=O)COC(=O)C2CCCC2)cc1
InChIKey: SWJOOBQHGDBMDP-UHFFFAOYSA-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 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 303.4, ALogP 3.87, HBA 3, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): CN(C)C(=O)c1nc2ccc(Cl)cn2c1CN1CCCC(OCc2ccccc2)C1
InChIKey: WZKOMTCMYXKINS-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  44613 nM (pChEMBL 4.35099983215332)
Descriptors: MW 426.95, ALogP 3.87, HBA 5, HBD 0, PSA 50.08, QED 0.6
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2cc(OCc3ccc(Br)cc3)ccc12
InChIKey: LARYHOKDPQBFPB-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 7233 nM (pChEMBL 5.139999866485596)
Descriptors: MW 417.26, ALogP 4.46, HBA 4, HBD 1, PSA 76.74, QED 0.6
Compound (SMILES): O=c1c2cc(F)ccc2sn1-c1ccccc1F
InChIKey: YZVKVKVJBGGHMZ-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: Inhibition of human purified phosphomannose isomerase
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 263.27, ALogP 3.33, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): Cc1c(CCOC(=O)c2ccc(Cl)cc2Cl)sc[n+]1CC(=O)c1ccc(Br)cc1.[Br-]
InChIKey: GIODQUIJBXYVEN-UHFFFAOYSA-M
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 = 19815 nM (pChEMBL 4.699999809265137)
Descriptors: MW 514.25, ALogP 5.7, HBA 4, HBD 0, PSA 47.25, QED 0.23
Compound (SMILES): Cc1c(C(=O)NCC(c2ccco2)N2CCCC2)oc2ccc(Cl)cc12
InChIKey: DWXOOLPVZQPZHK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 372.85, ALogP 4.55, HBA 4, HBD 1, PSA 58.62, QED 0.71
Compound (SMILES): COc1cc(OC)cc(-c2sc3ccc(OC)cc3c2-c2ccc(OCCN3CCCCC3)cc2)c1
InChIKey: RXXIZKWGZYFLCL-UHFFFAOYSA-N
Target: Multidrug resistance protein CDR1 (SINGLE PROTEIN), Candida albicans
UniProt: P43071
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Cdr1 with Hit compounds from Cherry Pick1. (Class of assay: confirmatory) 
Measurement: EC50  10700 nM (pChEMBL 4.9710001945495605)
Descriptors: MW 503.66, ALogP 7.13, HBA 6, HBD 0, PSA 40.16, QED 0.24
Compound (SMILES): Cc1cc2c(cc1C)NP(=S)(c1ccccc1)N2
InChIKey: QSDRGJPZPNMKCD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67615 nM (pChEMBL 4.170000076293945)
Descriptors: MW 274.33, ALogP 3.78, HBA 1, HBD 2, PSA 24.06, QED 0.77
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNCc2ccc(OCC(=O)Nc3ccccn3)cc2)[C@@H](O)[C@H]1O
InChIKey: GIRGWHQMUQZUOK-FZGCSJHNSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  100000 nM (pChEMBL 4)
Descriptors: MW 506.52, ALogP 0.23, HBA 12, HBD 5, PSA 182.56, QED 0.21
Compound (SMILES): CCC1CCc2sc(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3OC)cc2C1
InChIKey: HFHMZZBOHTVBEJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR analysis of selective Agonists of GPR55 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 464.61, ALogP 3.54, HBA 6, HBD 1, PSA 84.94, QED 0.71
Compound (SMILES): CC(C)N(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(C#N)cc2)cc1)Cc1ccccc1
InChIKey: IRNSOCPFYCTWTA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285]
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 490.63, ALogP 3.68, HBA 5, HBD 2, PSA 102.3, QED 0.43
Compound (SMILES): COc1ccc(NC(S)=NC2CCS(=O)(=O)C2)cc1
InChIKey: BLGISOHAFZNJEE-UHFFFAOYSA-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  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 300.41, ALogP 1.58, HBA 4, HBD 2, PSA 67.76, QED 0.51
Compound (SMILES): COc1cc2cnc(-c3cccnc3)cc2cc1OC
InChIKey: LTWSAVYIIWWVRB-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  11200 nM (pChEMBL 4.951000213623047)
Descriptors: MW 266.3, ALogP 3.31, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)C2CC(=O)N(C)/C(=N\c3ccccc3OC)S2)cc1
InChIKey: PKRYKQPEBGPGAA-LSDHQDQOSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.47, ALogP 3.29, HBA 6, HBD 1, PSA 80.23, QED 0.83
Compound (SMILES): CCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NC3CCN(Cc4ccccc4)CC3)c12
InChIKey: ZJCGUSVVNCQQED-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 = 1518 nM (pChEMBL 5.820000171661377)
Descriptors: MW 448.56, ALogP 4.21, HBA 5, HBD 1, PSA 71.78, QED 0.55
Compound (SMILES): CC(C)N(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1)Cc1ccccc1
InChIKey: IZKPDLACVBPOLR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2420]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 521.73, ALogP 5.1, HBA 4, HBD 2, PSA 78.51, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1
InChIKey: STEXBIQSNXOZRU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.41, ALogP 3.41, HBA 2, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): COc1cc(OC)cc(Oc2c(Cl)cnn(-c3ccc(C(C)C)cc3)c2=O)c1
InChIKey: DDYKWFUEVAUBMW-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 400.86, ALogP 4.82, HBA 6, HBD 0, PSA 62.58, QED 0.59
Compound (SMILES): Cc1ccc(Sc2ccc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)cc2)cc1C
InChIKey: IXGUEYQEXOKXFJ-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 20699 nM (pChEMBL 4.679999828338623)
Descriptors: MW 413.52, ALogP 4.95, HBA 4, HBD 2, PSA 83.47, QED 0.6
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C)c1C
InChIKey: WBOGFZDTCIQHSX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 181.24, ALogP 2.12, HBA 2, HBD 1, PSA 42.09, QED 0.71
Compound (SMILES): COc1ccc(C2CC(=O)Oc3cc(O)ccc32)cc1
InChIKey: TVTWPOIVJDSMAX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 270.28, ALogP 2.84, HBA 4, HBD 1, PSA 55.76, QED 0.67
Compound (SMILES): CCC(C)NC(=O)C1CC(c2ccc(OC)cc2)=NO1
InChIKey: JRNIZWWEBBJVKN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 276.34, ALogP 2.1, HBA 4, HBD 1, PSA 59.92, QED 0.9
Compound (SMILES): COc1ccc(OC)c(C2N(c3cc(C)on3)C(=O)C3CCCN32)c1
InChIKey: MBWDYGJTLDCIIF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.38, ALogP 2.51, HBA 6, HBD 0, PSA 68.04, QED 0.85
Compound (SMILES): Cc1ccc(CN(CCNC(=O)c2ccc(CNS(=O)(=O)c3ccc(C)cc3)cc2)C(C)C)cc1
InChIKey: KDXAINLFGGDJHN-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 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 493.67, ALogP 4.42, HBA 4, HBD 2, PSA 78.51, QED 0.41
Compound (SMILES): CC(=O)O[C@H]1[C@@H](O)[C@H](O)[C@H](Oc2c(O)c(C)c3c4c2[C@@H](C)CC[C@@H]4[C@@H](C)C[C@H]3C=C(C)C)O[C@H]1C
InChIKey: NCLOUSJJVQDYSE-PAPWQQDNSA-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 488.62, ALogP 4.55, HBA 7, HBD 3, PSA 105.45, QED 0.42
Compound (SMILES): O=CC(O)C1OC(=O)C(O)C1O
InChIKey: UYUXSRADSPPKRZ-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 176.12, ALogP -2.81, HBA 6, HBD 3, PSA 104.06, QED 0.31
Compound (SMILES): Cc1c(C(=O)Nc2nc[nH]n2)cccc1[N+](=O)[O-]
InChIKey: MAFKRKUCJKSNDY-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100 mM DEA performed in a luminescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1056, AID1450, AID1548, AID1941, AID518, AID813]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.21, ALogP 1.27, HBA 5, HBD 2, PSA 113.81, QED 0.63
Compound (SMILES): CC1CCCC=CC2CC(OC(=O)CN(C)C)CC2C(O)C=CC(=O)O1
InChIKey: ZZWKZQDOSJAGGF-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 365.47, ALogP 2.07, HBA 6, HBD 1, PSA 76.07, QED 0.61
Compound (SMILES): CC(=NNc1nc2ccccc2o1)c1cc2ccccc2cn1
InChIKey: CQYWNLWTQUEJRG-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 302.34, ALogP 4.21, HBA 5, HBD 1, PSA 63.31, QED 0.45
Compound (SMILES): Cc1ccc(-c2nnc(NC(=O)C(C)Oc3ccccc3)o2)cc1C
InChIKey: GUTPDQJXUCPAHD-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channels (SynthLib1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  2600 nM (pChEMBL 5.585000038146973)
Descriptors: MW 337.38, ALogP 3.76, HBA 5, HBD 1, PSA 77.25, QED 0.77
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2nc[nH]n2)c1
InChIKey: RGKSDFUICNFMCO-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100 mM DEA performed in a luminescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1056, AID1450, AID1548, AID1941, AID518, AID813]
Measurement: EC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 248.24, ALogP 1.07, HBA 5, HBD 2, PSA 89.13, QED 0.84
Compound (SMILES): CN(C)c1ccc(C=NN2CCCCCC2)cc1
InChIKey: RVOJEUDQQHLIER-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  48080 nM (pChEMBL 4.317999839782715)
Descriptors: MW 245.37, ALogP 2.96, HBA 3, HBD 0, PSA 18.84, QED 0.76
Compound (SMILES): CCNc1cc(Cl)nc(SC)n1
InChIKey: DSESJTDYBTVWQY-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  4881.54 nM (pChEMBL 5.310999870300293)
Descriptors: MW 203.7, ALogP 2.28, HBA 4, HBD 1, PSA 37.81, QED 0.46
Compound (SMILES): Cc1ccc(CN2CCC(CNC(=O)c3ccc(NC(=O)C4=CSCCO4)cc3)CC2)cc1
InChIKey: LLIRXQAXVRDZLT-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 19443 nM (pChEMBL 4.710000038146973)
Descriptors: MW 465.62, ALogP 4.18, HBA 5, HBD 2, PSA 70.67, QED 0.64
Compound (SMILES): COc1cc(OC)c(C(=O)Nc2nc[nH]n2)cc1OC
InChIKey: ZVXDNFMZNAJVOV-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100 mM DEA performed in a luminescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1056, AID1450, AID1548, AID1941, AID518, AID813]
Measurement: EC50 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 278.27, ALogP 1.08, HBA 6, HBD 2, PSA 98.36, QED 0.85
Compound (SMILES): O=c1c2cc(F)ccc2sn1-c1ccc(Cl)cc1
InChIKey: YXWIDPAKPFDLLL-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 279.72, ALogP 3.84, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): COc1cc(NC(=O)NCC2CCN(Cc3ccccc3C)CC2)cc(OC)c1OC
InChIKey: ZOQZGQSWXPWHHR-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Mouse Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 52600 nM (pChEMBL 4.28000020980835)
Descriptors: MW 427.55, ALogP 4.05, HBA 5, HBD 2, PSA 72.06, QED 0.66
Compound (SMILES): CSc1ccccc1NC(=O)CN(C)CC(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIKey: BXYQOLYBDJNEHC-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 387.51, ALogP 3.31, HBA 5, HBD 2, PSA 82.27, QED 0.54
Compound (SMILES): CC(C)(C)CNC(=O)c1cccc2c1C(=O)c1ccc(N3CCCC3)cc1S2(=O)=O
InChIKey: XWLKZOZRHOEJAP-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 426.54, ALogP 3.44, HBA 5, HBD 1, PSA 83.55, QED 0.69
Compound (SMILES): O=C(NCCC1=CCCCC1)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: XHNLXBMPFPDJIY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID2085, AID2134, AID435032, AID521]
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 428.49, ALogP 6.16, HBA 5, HBD 2, PSA 93.19, QED 0.36
Compound (SMILES): CCCCc1c(C)[nH]c2c(-c3ccc(OC)cc3)c(C)nn2c1=O
InChIKey: VNALLBRYNOYSFQ-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of full-length recombinant human dCTPase at by microtiter plate-adapted malachite green assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 325.41, ALogP 3.66, HBA 4, HBD 1, PSA 59.39, QED 0.78
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: FWDOQXWBHGKWRK-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 271.27, ALogP 2.65, HBA 3, HBD 2, PSA 75.63, QED 0.9
Compound (SMILES): O=C(COc1ccc(Br)cc1)NNC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIKey: HZIAHKDXJZNLAH-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 461.23, ALogP 1.78, HBA 8, HBD 2, PSA 141.28, QED 0.42
Compound (SMILES): CC(C)(C)S(=O)(=O)/C(C#N)=C/c1cccn1S(=O)(=O)c1cccc(C#N)c1
InChIKey: PLOKAGPZIXITHO-GZTJUZNOSA-N
Target: Protein phosphatase methylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y570
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of the protein methylesterase PME-1: Gel-based Activity-Based Protein Profiling (ABPP) IC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2130, AID2143, AID2171, AID2174, AID2177, AID2232, AID2233, AID2291, AID463090, AID463091, AID463124, AID463130, AID463131, AID463132, AID463146, AID463149] Panel member name: PME-1 Assay Panel member description: Inhibition of endogenously expressed PME-1
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 403.49, ALogP 2.67, HBA 7, HBD 0, PSA 120.79, QED 0.72
Compound (SMILES): CN(C)c1ccc(C=c2c3ccccc3n3c2cc(-c2ccc(Cl)cc2)[n+]3C)cc1.O=S(=O)([O-])C(F)(F)F
InChIKey: RMWROCHUEFCPKJ-UHFFFAOYSA-M
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  5854 nM (pChEMBL 5.232999801635742)
Descriptors: MW 412.94, ALogP 4.85, HBA 2, HBD 0, PSA 11.53, QED 0.39
Compound (SMILES): Cc1cc(O)nc(-n2nc(C)cc2NC(=O)c2ccc(Br)cc2)n1
InChIKey: MAZQQWQZJXJJKM-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of Wee1 degradation. (Class of assay: screening) [Related pubchem assays (depositor defined):AID1321, AID1410, AID1412, AID1413, AID1414, AID1807, AID434972] Panel member name: Wee1 Degradation
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 388.23, ALogP 3, HBA 6, HBD 2, PSA 92.93, QED 0.72
Compound (SMILES): O=C(N[C@H]1CCCN(Cc2ccccc2)C1)c1cc(Cl)cc(Cl)c1
InChIKey: GUYBOZFNFIBYNJ-SFHVURJKSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channels (SynthLib2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CCN(CC)CCNC(=O)Cc1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIKey: MFVYFRSYSRUWIO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 392.5, ALogP 2.45, HBA 5, HBD 1, PSA 67.23, QED 0.61
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1ccc(C)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: OLLAAICHBRZBRJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  6680 nM (pChEMBL 5.175000190734863)
Descriptors: MW 462.6, ALogP 3.76, HBA 8, HBD 0, PSA 68.54, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Sc2ccccc2)cc1)c1ccccc1Cl
InChIKey: ZUBHEXWTPWLFDJ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Dose responses of compound inhibitions on streptokinase expression and effects on viability in Group A streptococci Measured in Microorganism System Using Plate Reader - 2014-03_Inhibitor_Dose_DryPowder_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1677]
Measurement: AC50 = 44403 nM (pChEMBL 4.349999904632568)
Descriptors: MW 339.85, ALogP 5.74, HBA 2, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): CS(=O)(=O)/C(C#N)=C/c1cccn1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: FVYLRPUXYFEPFL-VMPITWQZSA-N
Target: Protein phosphatase methylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y570
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of the protein methylesterase PME-1: Gel-based Activity-Based Protein Profiling (ABPP) IC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2130, AID2143, AID2171, AID2174, AID2177, AID2232, AID2233, AID2291, AID463090, AID463091, AID463124, AID463130, AID463131, AID463132, AID463146, AID463149] Panel member name: PME-1 Assay Panel member description: Inhibition of endogenously expressed PME-1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 426.34, ALogP 2.33, HBA 6, HBD 0, PSA 97, QED 0.32
Compound (SMILES): O=c1cc(CO)oc(C(Nc2ccccn2)c2ccccc2F)c1O
InChIKey: IUEFYIIYHYEQMM-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of CPM binding to N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells preincubated for 10 mins followed by CPM addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 342.33, ALogP 2.57, HBA 6, HBD 3, PSA 95.59, QED 0.66
Compound (SMILES): Cc1nc(N2CCN(C(=O)c3ccc4c(c3)OCCO4)CC2)c2c3c(sc2n1)CCCC3
InChIKey: UZKMXFJXIWPKIR-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 6. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 450.56, ALogP 3.61, HBA 7, HBD 0, PSA 67.79, QED 0.59
Compound (SMILES): CC(=O)Oc1ccc(C23c4ccccc4C2(OC(C)=O)c2cc(OC(C)=O)ccc23)cc1
InChIKey: VYVDPFREHHCGMM-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  5503 nM (pChEMBL 5.258999824523926)
Descriptors: MW 428.44, ALogP 4.01, HBA 6, HBD 0, PSA 78.9, QED 0.46
Compound (SMILES): Cc1ccc2cc(CN(CCCN3CCOCC3)C(c3nnnn3Cc3ccco3)C(C)C)c(O)nc2c1C
InChIKey: MAZRFTRAOANYNC-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 inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  473.3 nM (pChEMBL 6.324999809265137)
Descriptors: MW 533.68, ALogP 4.11, HBA 10, HBD 1, PSA 105.57, QED 0.3
Compound (SMILES): S=C(NN=C(c1ccccc1)c1ccccn1)N(Cc1ccccn1)Cc1ccccn1
InChIKey: CIUKMZPIIFWZBP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  2588 nM (pChEMBL 5.586999893188477)
Descriptors: MW 438.56, ALogP 4.2, HBA 5, HBD 1, PSA 66.3, QED 0.27
Compound (SMILES): CC(C)(C)NCC(=Cc1ccccc1)C(=O)c1ccccc1
InChIKey: PYGLETLOMHWMRC-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  7327 nM (pChEMBL 5.135000228881836)
Descriptors: MW 293.41, ALogP 4.34, HBA 2, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1C
InChIKey: UWLOHNZGJBBULC-PKNBQFBNSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 384.5, ALogP 2.85, HBA 3, HBD 0, PSA 57.69, QED 0.76
Compound (SMILES): O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NCc1ccc(F)cc1
InChIKey: FGXHOVIQUSBFGT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.44, ALogP 2.94, HBA 3, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): N#Cc1ccc(S(=O)(=O)NC2CCCCNC2=O)cc1
InChIKey: AIANRPXVPWSBOY-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71412 nM (pChEMBL 4.145999908447266)
Descriptors: MW 293.35, ALogP 0.51, HBA 4, HBD 2, PSA 99.06, QED 0.85
Compound (SMILES): O=C1CS(=O)(=O)N(Cc2cccc(F)c2)c2ccc(Br)cc21
InChIKey: GAJRPNDXZQPFIR-UHFFFAOYSA-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 tim10-1: a luminescent tim23-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.23, ALogP 3.12, HBA 3, HBD 0, PSA 54.45, QED 0.8
Compound (SMILES): CCCNc1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIKey: KQDLATXVBVDZKB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 3.14 nM (pChEMBL 8.5)
Descriptors: MW 307.35, ALogP 3.85, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)N3CCN(C(C)c4ccccc4)CC3)c(Cl)cc12
InChIKey: FSSCIMISIWHURQ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  8390 nM (pChEMBL 5.076000213623047)
Descriptors: MW 440.93, ALogP 4.04, HBA 5, HBD 0, PSA 62.99, QED 0.56
Compound (SMILES): Cc1cc(Cn2nc(-c3ccccc3)cc2C(=O)NCc2cccc(C(F)(F)F)c2)on1
InChIKey: KIQGSTRBPSAKIR-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 440.43, ALogP 4.84, HBA 5, HBD 1, PSA 72.95, QED 0.47
Compound (SMILES): Cl.O=C(NCCCCCCCN1CCCCCCC1)C(C1CCCCC1)C1CCCCC1
InChIKey: LXCJALNQXRFBNB-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 8880 nM (pChEMBL 5.050000190734863)
Descriptors: MW 432.74, ALogP 7.1, HBA 2, HBD 1, PSA 32.34, QED 0.35
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cccnc1
InChIKey: KFBNWPVAOVRPBP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 290.75, ALogP 3.53, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C
InChIKey: NRAOIQWWRCGIDB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-tagged-BRD4 BD1 Y390A mutant (1 to 477 aa) (unknown origin) by TR-FRET competitive assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 311.34, ALogP 2.14, HBA 5, HBD 1, PSA 65.26, QED 0.81
Compound (SMILES): O=C(O)CCn1c(SCCOc2ccccc2)nc2ccccc21
InChIKey: PHAJRNLHWLJQLC-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-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 = 22965 nM (pChEMBL 4.639999866485596)
Descriptors: MW 342.42, ALogP 3.68, HBA 5, HBD 1, PSA 64.35, QED 0.5
Compound (SMILES): c1ccc(CC2CCN(c3ncnc4scc(-c5cccs5)c34)CC2)cc1
InChIKey: TXBHNVAXQSKGOA-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to identify inhibitors of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1265, AID1308, AID1317, AID1399, AID1411, AID1806, AID862, AID920] Panel member name: STAT1 Inhibition
Measurement: IC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 391.57, ALogP 5.88, HBA 5, HBD 0, PSA 29.02, QED 0.43
Compound (SMILES): Cc1c(N2C(=O)/C(=C/c3ccc(N(C)C)cc3)N(C)C2=S)c(=O)n(-c2ccccc2)n1C
InChIKey: KSSFYUBKFPEFLX-HKWRFOASSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 447.56, ALogP 3.15, HBA 6, HBD 0, PSA 53.72, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: AYVMKXQPDXMJPN-DHZHZOJOSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 401.44, ALogP 2.14, HBA 5, HBD 0, PSA 100.83, QED 0.43
Compound (SMILES): CN1CCN(c2ncnc(Cl)c2N)CC1
InChIKey: YFUZRBRRNUSCQO-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 227.7, ALogP 0.46, HBA 5, HBD 1, PSA 58.28, QED 0.71
Compound (SMILES): O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIKey: NEGPXEDLXKZJPT-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  241 nM (pChEMBL 6.618000030517578)
Descriptors: MW 544.63, ALogP 0.75, HBA 9, HBD 0, PSA 147.44, QED 0.37
Compound (SMILES): CC(C)NC(=O)C(C)n1cccc1C(=O)c1ccccc1
InChIKey: QZBBQHMIZYJQED-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.36, ALogP 2.8, HBA 3, HBD 1, PSA 51.1, QED 0.86
Compound (SMILES): CC(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)CCl
InChIKey: BDCWQOMLWHXEAK-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a TNFa-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 352.86, ALogP 2.07, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): O=C(Nc1ccncc1)c1ccccc1Cl
InChIKey: LAPMELZAGCLQGW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 232.67, ALogP 2.99, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1OC
InChIKey: YXAZCJDDQGNVBG-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 424.91, ALogP 2.5, HBA 5, HBD 0, PSA 76.15, QED 0.74
Compound (SMILES): COc1nn(-c2cccc(C)c2)c(=O)c(Cl)c1Cl
InChIKey: HBEUNPXDEDMSNX-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 285.13, ALogP 2.86, HBA 4, HBD 0, PSA 44.12, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN3CCC(c4ccccc4)CC3)cc2)cc1
InChIKey: RLXNDOHYVGQDMF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 491.66, ALogP 4.08, HBA 4, HBD 2, PSA 78.51, QED 0.47
Compound (SMILES): O=C(NCc1c(Cl)cccc1Cl)c1cccs1
InChIKey: AVSXZQWMEKVYJL-UHFFFAOYSA-N
Target: Chaperone protein dnaK (SINGLE PROTEIN), Escherichia coli
UniProt: C3TRK2
Assay: PUBCHEM_BIOASSAY: ITC - based assay for small molecule DnaK Modulators targeting the beta-domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1033, AID1494, AID1501, AID1503, AID1505]
Measurement: Kd  1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 286.18, ALogP 3.98, HBA 2, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): O=C(COc1ccccc1Cl)Nc1nnc(-c2ccc(F)cc2)o1
InChIKey: XTUQXZBRFXLDTO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channels (SynthLib1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  4600 nM (pChEMBL 5.336999893188477)
Descriptors: MW 347.73, ALogP 3.55, HBA 5, HBD 1, PSA 77.25, QED 0.76
Compound (SMILES): Cc1cc(N(C)C)ccc1N=Nc1ccc(N)cc1
InChIKey: LSLZRFFCASZXTC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  21441 nM (pChEMBL 4.669000148773193)
Descriptors: MW 254.34, ALogP 4.06, HBA 4, HBD 1, PSA 53.98, QED 0.66