lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)OP(=O)(OC(C)C)/C(C=O)=N\Nc1ccc([N+](=O)[O-])cc1
InChIKey: YJLCBEWPJGDRSK-PEZBUJJGSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 357.3, ALogP 3.56, HBA 8, HBD 1, PSA 120.13, QED 0.24
Compound (SMILES): O=C(Nc1ccc(-c2noc(/C=C/c3ccccc3)n2)cc1)c1ccc(Br)o1
InChIKey: LZBFDEXAZTVRGZ-AWNIVKPZSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 436.27, ALogP 5.51, HBA 5, HBD 1, PSA 81.16, QED 0.45
Compound (SMILES): N#Cc1ccc(-c2nc(/C=C/c3ccccc3)no2)cc1
InChIKey: JEHSAOLNQTWHCC-DHZHZOJOSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 273.3, ALogP 3.78, HBA 4, HBD 0, PSA 62.71, QED 0.73
Compound (SMILES): Cc1c(C(=O)OCC(=O)NCC2CCCO2)oc2ccccc12
InChIKey: BEHYKBFRROFORA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: PubChem BioAssay. SAR confirmation of uHTS hits for a small molecule inhibitors of MT1-MMP activation in a fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 317.34, ALogP 2.19, HBA 5, HBD 1, PSA 77.77, QED 0.86
Compound (SMILES): CC(=O)c1ccc(OC(C)C(=O)OCC(=O)NCCc2ccccc2)cc1
InChIKey: SZFRRSYPVYAQJN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  9392 nM (pChEMBL 5.0269999504089355)
Descriptors: MW 369.42, ALogP 2.56, HBA 5, HBD 1, PSA 81.7, QED 0.54
Compound (SMILES): Cn1cc(Cl)c(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: DZENCVCCJAGLMW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  450.15 nM (pChEMBL 6.3470001220703125)
Descriptors: MW 372.79, ALogP 0.52, HBA 7, HBD 2, PSA 133.38, QED 0.73
Compound (SMILES): CCN1CCN(CCCNC(=O)C(=O)c2c[nH]c3ccccc23)CC1
InChIKey: ZXVBAXJWBHKMME-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 342.44, ALogP 1.49, HBA 4, HBD 2, PSA 68.44, QED 0.45
Compound (SMILES): NC(=S)NN=Cc1nccc2c(C(F)(F)F)cccc12
InChIKey: LVZDIKXEFVVOAF-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 1152 nM (pChEMBL 5.940000057220459)
Descriptors: MW 298.29, ALogP 2.42, HBA 3, HBD 2, PSA 63.3, QED 0.51
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)NC(=O)[C@@H]1C[C@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: BSBATYCDYUZVCQ-YVJLIMIGSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 497.44, ALogP 4.04, HBA 4, HBD 2, PSA 70.13, QED 0.54
Compound (SMILES): CCCCOCCCNC(=O)CNC(=O)c1sc2ccccc2c1Cl
InChIKey: AMEUUZOOOUUYHW-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 382.91, ALogP 3.61, HBA 4, HBD 2, PSA 67.43, QED 0.62
Compound (SMILES): Cc1ccc(-c2nc3ccc(Br)cn3c2Cc2ccccc2C(F)(F)F)cc1
InChIKey: VSTFIIOMWJLJMS-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 47370 nM (pChEMBL 4.320000171661377)
Descriptors: MW 445.28, ALogP 6.68, HBA 2, HBD 0, PSA 17.3, QED 0.34
Compound (SMILES): CC1(C)CC(=O)C=C(c2ccc(-c3cnn(Cc4ccccc4)c3)cc2)C1=O
InChIKey: USGLOPIUBPHDDE-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  8050 nM (pChEMBL 5.093999862670898)
Descriptors: MW 370.45, ALogP 4.55, HBA 4, HBD 0, PSA 51.96, QED 0.68
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2c(c1)C(=O)OC2=O.O=C(O)C(F)(F)F
InChIKey: VMMVGPKMUJTFAI-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  5550 nM (pChEMBL 5.25600004196167)
Descriptors: MW 466.47, ALogP 1.29, HBA 7, HBD 2, PSA 108.05, QED 0.51
Compound (SMILES): Brc1ccc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)cc1Br
InChIKey: OKBNCPDNYVDCTG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of CLK3 (unknown origin)
Measurement: IC50 = 3232 nM (pChEMBL 5.489999771118164)
Descriptors: MW 463.13, ALogP 5.01, HBA 5, HBD 1, PSA 56.27, QED 0.59
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(Cl)c1)c1cc2cc(F)ccc2[nH]1.O=C(O)C(F)(F)F
InChIKey: BKAGRXHBSFMFIA-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  73 nM (pChEMBL 7.13700008392334)
Descriptors: MW 469.95, ALogP 3.12, HBA 4, HBD 3, PSA 80.47, QED 0.54
Compound (SMILES): COc1ccccc1/C=N/n1c(N)c(C(=O)NC2CCCCC2)c2nc3ccccc3nc21
InChIKey: SWVVRYGJCVMRRQ-JFLMPSFJSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 442.52, ALogP 4.12, HBA 7, HBD 2, PSA 107.42, QED 0.45
Compound (SMILES): Cc1ccc(Cn2c(/C=C/c3cccnc3)nc3ccccc3c2=O)cc1
InChIKey: NAEBBVWSLPTBMN-OUKQBFOZSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 353.43, ALogP 4.32, HBA 4, HBD 0, PSA 47.78, QED 0.55
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(CCCCc2ccccc2)cc1.CCS(=O)(=O)O
InChIKey: PYGKECRVWWUQAI-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: TES1 - eGFP vs TES2 -dsRED Pathway Differentiation Measured in Cell-Based System Using Imaging - 2122-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 28870 nM (pChEMBL 4.539999961853027)
Descriptors: MW 349.48, ALogP 3.44, HBA 5, HBD 2, PSA 80, QED 0.78
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)sc2c1CCN(C)C2
InChIKey: XEWAWVPHUYHRCI-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  55430 nM (pChEMBL 4.25600004196167)
Descriptors: MW 507.63, ALogP 2.57, HBA 8, HBD 1, PSA 105.25, QED 0.62
Compound (SMILES): Oc1ccc(C=NNC(=S)Nc2ccccc2)nc1
InChIKey: GFLMEFXWINCBTI-UHFFFAOYSA-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 = 4957 nM (pChEMBL 5.300000190734863)
Descriptors: MW 272.33, ALogP 2.11, HBA 4, HBD 3, PSA 69.54, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](C)CN2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)cc1.O=C(O)C(F)(F)F
InChIKey: QBUJTFNMHCSCFQ-NTISSMGPSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  1050 nM (pChEMBL 5.979000091552734)
Descriptors: MW 426.95, ALogP 3.75, HBA 4, HBD 2, PSA 70.13, QED 0.65
Compound (SMILES): O=C(Nc1nc2c(F)cccc2s1)c1cccs1
InChIKey: MASADMYAERVUKE-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 278.33, ALogP 3.75, HBA 4, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): COc1ccc(-c2cc(C3CCN(CC(O)C(F)(F)F)CC3)[nH]n2)cc1
InChIKey: ZTAUBGGJLHMORZ-UHFFFAOYSA-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 = 3517 nM (pChEMBL 5.449999809265137)
Descriptors: MW 369.39, ALogP 3.19, HBA 4, HBD 2, PSA 61.38, QED 0.85
Compound (SMILES): Clc1ccc(Nc2nccc(-c3ccc4c(c3)OCO4)n2)cc1
InChIKey: LZUVHLORMNUQJL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.76, ALogP 4.27, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc(F)nc1.O=C(O)C(F)(F)F
InChIKey: DQJNKWXHGVJVLT-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  385 nM (pChEMBL 6.414999961853027)
Descriptors: MW 415.44, ALogP 1.52, HBA 5, HBD 2, PSA 77.57, QED 0.72
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(F)ccc32)CC1)NC(=O)c1ccc(F)c(F)c1.O=C(O)C(F)(F)F
InChIKey: VOUFVPUFDVIQAM-ZOWNYOTGSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  840 nM (pChEMBL 6.076000213623047)
Descriptors: MW 432.45, ALogP 3.2, HBA 4, HBD 2, PSA 70.13, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc(COc2ccc(CN3CCCCC3)cc2)cc1
InChIKey: PSICQBIVBYCXDO-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 8890 nM (pChEMBL 5.050000190734863)
Descriptors: MW 326.4, ALogP 4.16, HBA 4, HBD 0, PSA 55.61, QED 0.59
Compound (SMILES): C(=N/Nc1ccccc1)\c1c[nH]c2ccccc12
InChIKey: LADNGZSBOPPVGS-GZTJUZNOSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 235.29, ALogP 3.61, HBA 2, HBD 2, PSA 40.18, QED 0.53
Compound (SMILES): CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O
InChIKey: BMOVQUBVGICXQN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.59, ALogP 6.2, HBA 4, HBD 2, PSA 93.06, QED 0.43
Compound (SMILES): CCOc1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: BAHNEOONBORWPS-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): 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  35885 nM (pChEMBL 4.445000171661377)
Descriptors: MW 357.36, ALogP 2.65, HBA 6, HBD 1, PSA 83.09, QED 0.8
Compound (SMILES): Cc1cccc(-c2nc(/C=C/c3ccccc3)no2)c1
InChIKey: GAOVNGDAHZXQAN-ZHACJKMWSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 262.31, ALogP 4.22, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)c1ccc(C)cc1
InChIKey: DZQAKRWPHLXVSK-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 441.55, ALogP 6.82, HBA 4, HBD 1, PSA 55.4, QED 0.33
Compound (SMILES): O=C(CN1C(=O)NC2(CCCCC2)C1=O)NCCc1c[nH]c2ccccc12
InChIKey: XNEBNWCQASTBNC-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): 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  35869 nM (pChEMBL 4.445000171661377)
Descriptors: MW 368.44, ALogP 2.08, HBA 3, HBD 3, PSA 94.3, QED 0.71
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)COc1ccccc1.O=C(O)C(F)(F)F
InChIKey: XSMWAUOXTACHBQ-LMOVPXPDSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: PLD2 purified enzyme concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  5800 nM (pChEMBL 5.236999988555908)
Descriptors: MW 408.5, ALogP 2.55, HBA 5, HBD 2, PSA 79.36, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/NC2=NS(=O)(=O)c3ccccc32)c1
InChIKey: DSYKGVBDZZCIRI-OVCLIPMQSA-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 346.32, ALogP 1.37, HBA 7, HBD 2, PSA 134.26, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(N/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIKey: XYRNLLGNQMROIT-BUVRLJJBSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 403.51, ALogP 4.54, HBA 5, HBD 1, PSA 63.46, QED 0.38
Compound (SMILES): C(=Cc1cnc2ccccc2n1)c1ccc2c(c1)OCO2
InChIKey: LGIOSNXCCIPHHL-UHFFFAOYSA-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 = 1735 nM (pChEMBL 5.760000228881836)
Descriptors: MW 276.3, ALogP 3.53, HBA 4, HBD 0, PSA 44.24, QED 0.72
Compound (SMILES): Clc1ccc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)cc1Cl
InChIKey: RMQRHTAARSAOHF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 374.23, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): Clc1ccc(CNc2ccnc(-c3ccc4[nH]ncc4c3)n2)cc1Cl
InChIKey: ZYPJRFNOUPSZFL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 2352 nM (pChEMBL 5.630000114440918)
Descriptors: MW 370.24, ALogP 4.94, HBA 4, HBD 2, PSA 66.49, QED 0.53
Compound (SMILES): COc1ccc(-c2noc(CSc3nnc(C)n3-c3ccc(OC)cc3)n2)cc1
InChIKey: LQZSHPITKSPDLC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of GST-tagged TNKS2P catalytic domain autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 409.47, ALogP 3.94, HBA 9, HBD 0, PSA 88.09, QED 0.42
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc(Cl)c(NN=C3C(=O)NC(=S)NC3=O)c2)cc1Br
InChIKey: YQZRXEPQAYAWMK-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 560.84, ALogP 2.6, HBA 8, HBD 4, PSA 137.99, QED 0.3
Compound (SMILES): Fc1ccc(-c2nc(/C=C/c3ccccc3)no2)cc1
InChIKey: PONWCOIADALMOV-IZZDOVSWSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 266.27, ALogP 4.05, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): Oc1cccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)c1
InChIKey: ZAPOLWKWHTVJKA-XSFVSMFZSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.44, ALogP 2.83, HBA 7, HBD 2, PSA 76.88, QED 0.64
Compound (SMILES): Cc1ccc(C2CC(=O)C(/C=N/CCN3CCN(C(=S)Nc4ccccc4)CC3)=C(O)C2)cc1
InChIKey: BAMHBOFMOXNRMS-TURZUDJPSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 476.65, ALogP 4.34, HBA 5, HBD 2, PSA 68.17, QED 0.48
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)cc1
InChIKey: VDANGQOCOBTKTG-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 358.4, ALogP 3.41, HBA 6, HBD 1, PSA 86.09, QED 0.78
Compound (SMILES): NN=C1C(Cl)=C(Cl)C(Cl)=C1Cl
InChIKey: WFSIMDXRURSONJ-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  7190 nM (pChEMBL 5.14300012588501)
Descriptors: MW 231.9, ALogP 2.69, HBA 2, HBD 1, PSA 38.38, QED 0.51
Compound (SMILES): CC1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C.O=C(O)/C=C/C(=O)O
InChIKey: JJBZYGQNBCNTQB-JCZOAZEHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92354 nM (pChEMBL 4.034999847412109)
Descriptors: MW 231.34, ALogP 2.55, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccc(Cl)cc2)cc1
InChIKey: GWTJPQWQEBUCJR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 352.84, ALogP 1.89, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1Cl
InChIKey: QUVOIUNTHBKFTD-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 325.8, ALogP 5.14, HBA 2, HBD 1, PSA 38.33, QED 0.72
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)c(C)c1
InChIKey: CZKRYECEOUCFGM-RDRPBHBLSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 592.7, ALogP 5.42, HBA 10, HBD 2, PSA 139.06, QED 0.15
Compound (SMILES): COc1ccc2ncccc2c1Cc1c(OC)ccc2ncccc12.O=S(=O)(O)O
InChIKey: WQEMHDJMFOQPIV-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 330.39, ALogP 4.39, HBA 4, HBD 0, PSA 44.24, QED 0.56
Compound (SMILES): COc1ccccc1NC(=O)c1sc2nc(C)cc(C)c2c1N
InChIKey: QQBGCPDJJLOYKT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92526 nM (pChEMBL 4.033999919891357)
Descriptors: MW 327.41, ALogP 3.76, HBA 5, HBD 2, PSA 77.24, QED 0.77
Compound (SMILES): C(=C/c1nc(-c2ccc(N3CCOCC3)cc2)no1)\c1ccccc1
InChIKey: ZSHBCRRCRXUAQI-IZZDOVSWSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 333.39, ALogP 3.74, HBA 5, HBD 0, PSA 51.39, QED 0.73
Compound (SMILES): CC(=O)C1CCC2C3CC=C4CC(SC(=N)N)CCC4(C)C3CCC12C.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: WGDGAFGEBJZMBJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92431 nM (pChEMBL 4.033999919891357)
Descriptors: MW 374.59, ALogP 5.15, HBA 3, HBD 2, PSA 66.94, QED 0.4
Compound (SMILES): Cc1ccc2nc(NCc3ccco3)c(/C=N/Cc3ccco3)c(=O)n2c1
InChIKey: KTEXKYBTXXEILD-CIAFOILYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.39, ALogP 3.42, HBA 7, HBD 1, PSA 85.04, QED 0.53
Compound (SMILES): O=S(=O)(Nc1cc(Sc2nc[nH]n2)c(O)c2ccccc12)c1ccc(Cl)cc1
InChIKey: CLTMZTQXUGUMOX-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 432.91, ALogP 4.27, HBA 6, HBD 3, PSA 107.97, QED 0.41
Compound (SMILES): CC(C)OP(=O)(OC(C)C)/C(C=O)=N\Nc1ccc([N+](=O)[O-])cc1
InChIKey: YJLCBEWPJGDRSK-PEZBUJJGSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.3, ALogP 3.56, HBA 8, HBD 1, PSA 120.13, QED 0.24
Compound (SMILES): O=C(Nc1ccc(-c2noc(/C=C/c3ccccc3)n2)cc1)c1ccc(Br)o1
InChIKey: LZBFDEXAZTVRGZ-AWNIVKPZSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 436.27, ALogP 5.51, HBA 5, HBD 1, PSA 81.16, QED 0.45
Compound (SMILES): N#Cc1ccc(-c2nc(/C=C/c3ccccc3)no2)cc1
InChIKey: JEHSAOLNQTWHCC-DHZHZOJOSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 273.3, ALogP 3.78, HBA 4, HBD 0, PSA 62.71, QED 0.73
Compound (SMILES): CC(=O)c1ccc(OC(C)C(=O)OCC(=O)NCCc2ccccc2)cc1
InChIKey: SZFRRSYPVYAQJN-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): 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  35864 nM (pChEMBL 4.445000171661377)
Descriptors: MW 369.42, ALogP 2.56, HBA 5, HBD 1, PSA 81.7, QED 0.54
Compound (SMILES): Cn1cc(Cl)c(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: DZENCVCCJAGLMW-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): 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  35882 nM (pChEMBL 4.445000171661377)
Descriptors: MW 372.79, ALogP 0.52, HBA 7, HBD 2, PSA 133.38, QED 0.73
Compound (SMILES): CCN1CCN(CCCNC(=O)C(=O)c2c[nH]c3ccccc23)CC1
InChIKey: ZXVBAXJWBHKMME-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 342.44, ALogP 1.49, HBA 4, HBD 2, PSA 68.44, QED 0.45
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)NC(=O)[C@@H]1C[C@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: BSBATYCDYUZVCQ-YVJLIMIGSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: PLD1 purified enzyme concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 497.44, ALogP 4.04, HBA 4, HBD 2, PSA 70.13, QED 0.54
Compound (SMILES): CCCCOCCCNC(=O)CNC(=O)c1sc2ccccc2c1Cl
InChIKey: AMEUUZOOOUUYHW-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 382.91, ALogP 3.61, HBA 4, HBD 2, PSA 67.43, QED 0.62
Compound (SMILES): Brc1ccc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)cc1Br
InChIKey: OKBNCPDNYVDCTG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 463.13, ALogP 5.01, HBA 5, HBD 1, PSA 56.27, QED 0.59
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(CCCCc2ccccc2)cc1.CCS(=O)(=O)O
InChIKey: PYGKECRVWWUQAI-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 991 nM (pChEMBL 6)
Descriptors: MW 349.48, ALogP 3.44, HBA 5, HBD 2, PSA 80, QED 0.78
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)sc2c1CCN(C)C2
InChIKey: XEWAWVPHUYHRCI-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 507.63, ALogP 2.57, HBA 8, HBD 1, PSA 105.25, QED 0.62
Compound (SMILES): O=C(Nc1nc2c(F)cccc2s1)c1cccs1
InChIKey: MASADMYAERVUKE-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 278.33, ALogP 3.75, HBA 4, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): Clc1ccc(Nc2nccc(-c3ccc4c(c3)OCO4)n2)cc1
InChIKey: LZUVHLORMNUQJL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin)
Measurement: IC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 325.76, ALogP 4.27, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccc(COc2ccc(CN3CCCCC3)cc2)cc1
InChIKey: PSICQBIVBYCXDO-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 326.4, ALogP 4.16, HBA 4, HBD 0, PSA 55.61, QED 0.59
Compound (SMILES): C(=N/Nc1ccccc1)\c1c[nH]c2ccccc12
InChIKey: LADNGZSBOPPVGS-GZTJUZNOSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 235.29, ALogP 3.61, HBA 2, HBD 2, PSA 40.18, QED 0.53
Compound (SMILES): CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O
InChIKey: BMOVQUBVGICXQN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.59, ALogP 6.2, HBA 4, HBD 2, PSA 93.06, QED 0.43
Compound (SMILES): Cc1cccc(-c2nc(/C=C/c3ccccc3)no2)c1
InChIKey: GAOVNGDAHZXQAN-ZHACJKMWSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 262.31, ALogP 4.22, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)c1ccc(C)cc1
InChIKey: DZQAKRWPHLXVSK-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 441.55, ALogP 6.82, HBA 4, HBD 1, PSA 55.4, QED 0.33
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)COc1ccccc1.O=C(O)C(F)(F)F
InChIKey: XSMWAUOXTACHBQ-LMOVPXPDSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 408.5, ALogP 2.55, HBA 5, HBD 2, PSA 79.36, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/NC2=NS(=O)(=O)c3ccccc32)c1
InChIKey: DSYKGVBDZZCIRI-OVCLIPMQSA-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 346.32, ALogP 1.37, HBA 7, HBD 2, PSA 134.26, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(N/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIKey: XYRNLLGNQMROIT-BUVRLJJBSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 403.51, ALogP 4.54, HBA 5, HBD 1, PSA 63.46, QED 0.38
Compound (SMILES): C(=Cc1cnc2ccccc2n1)c1ccc2c(c1)OCO2
InChIKey: LGIOSNXCCIPHHL-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. SA5-Pax8: Cytotoxicity IOSE-T80 Measured in Cell-Based System Using Plate Reader - 7054-07_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 7890 nM (pChEMBL 5.099999904632568)
Descriptors: MW 276.3, ALogP 3.53, HBA 4, HBD 0, PSA 44.24, QED 0.72
Compound (SMILES): Clc1ccc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)cc1Cl
InChIKey: RMQRHTAARSAOHF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 374.23, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): Clc1ccc(CNc2ccnc(-c3ccc4[nH]ncc4c3)n2)cc1Cl
InChIKey: ZYPJRFNOUPSZFL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin)
Measurement: IC50 = 1783 nM (pChEMBL 5.75)
Descriptors: MW 370.24, ALogP 4.94, HBA 4, HBD 2, PSA 66.49, QED 0.53
Compound (SMILES): COc1ccc(-c2noc(CSc3nnc(C)n3-c3ccc(OC)cc3)n2)cc1
InChIKey: LQZSHPITKSPDLC-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: Inhibition of mouse Wnt3A signaling in human HEK293 cells after 1 day by super top flash luciferase reporter gene assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 409.47, ALogP 3.94, HBA 9, HBD 0, PSA 88.09, QED 0.42
Compound (SMILES): Fc1ccc(-c2nc(/C=C/c3ccccc3)no2)cc1
InChIKey: PONWCOIADALMOV-IZZDOVSWSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 266.27, ALogP 4.05, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): Oc1cccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)c1
InChIKey: ZAPOLWKWHTVJKA-XSFVSMFZSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.44, ALogP 2.83, HBA 7, HBD 2, PSA 76.88, QED 0.64
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)cc1
InChIKey: VDANGQOCOBTKTG-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 358.4, ALogP 3.41, HBA 6, HBD 1, PSA 86.09, QED 0.78
Compound (SMILES): NN=C1C(Cl)=C(Cl)C(Cl)=C1Cl
InChIKey: WFSIMDXRURSONJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: PubChem BioAssay. Dose response orthogonal assay of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a colorimetric intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 231.9, ALogP 2.69, HBA 2, HBD 1, PSA 38.38, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccc(Cl)cc2)cc1
InChIKey: GWTJPQWQEBUCJR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 352.84, ALogP 1.89, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1Cl
InChIKey: QUVOIUNTHBKFTD-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 325.8, ALogP 5.14, HBA 2, HBD 1, PSA 38.33, QED 0.72
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)c(C)c1
InChIKey: CZKRYECEOUCFGM-RDRPBHBLSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 592.7, ALogP 5.42, HBA 10, HBD 2, PSA 139.06, QED 0.15
Compound (SMILES): C(=C/c1nc(-c2ccc(N3CCOCC3)cc2)no1)\c1ccccc1
InChIKey: ZSHBCRRCRXUAQI-IZZDOVSWSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 333.39, ALogP 3.74, HBA 5, HBD 0, PSA 51.39, QED 0.73
Compound (SMILES): CC(=O)C1CCC2C3CC=C4CC(SC(=N)N)CCC4(C)C3CCC12C.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: WGDGAFGEBJZMBJ-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 = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 374.59, ALogP 5.15, HBA 3, HBD 2, PSA 66.94, QED 0.4
Compound (SMILES): Cc1ccc2nc(NCc3ccco3)c(/C=N/Cc3ccco3)c(=O)n2c1
InChIKey: KTEXKYBTXXEILD-CIAFOILYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.39, ALogP 3.42, HBA 7, HBD 1, PSA 85.04, QED 0.53
Compound (SMILES): O=S(=O)(Nc1cc(Sc2nc[nH]n2)c(O)c2ccccc12)c1ccc(Cl)cc1
InChIKey: CLTMZTQXUGUMOX-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 432.91, ALogP 4.27, HBA 6, HBD 3, PSA 107.97, QED 0.41
Compound (SMILES): O=C(Nc1ccc(-c2noc(/C=C/c3ccccc3)n2)cc1)c1ccc(Br)o1
InChIKey: LZBFDEXAZTVRGZ-AWNIVKPZSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 436.27, ALogP 5.51, HBA 5, HBD 1, PSA 81.16, QED 0.45
Compound (SMILES): N#Cc1ccc(-c2nc(/C=C/c3ccccc3)no2)cc1
InChIKey: JEHSAOLNQTWHCC-DHZHZOJOSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 273.3, ALogP 3.78, HBA 4, HBD 0, PSA 62.71, QED 0.73