lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(-c2c[nH]c3ncccc23)cc(NC2CCCCC2)[nH]1
InChIKey: WMSZSMVPKDDRMY-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 308.38, ALogP 3.66, HBA 3, HBD 3, PSA 73.57, QED 0.69
Compound (SMILES): CN(c1nc(-c2c[nH]c3ncccc23)cc(=O)[nH]1)C1CCCCC1
InChIKey: PEKZPFKQOUSXOP-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7/DBF4-mediated MCM2 phosphorylation in human HCT116 cells after 6 hrs by spectrophotometric analysis
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 323.4, ALogP 3.08, HBA 4, HBD 2, PSA 77.67, QED 0.78
Compound (SMILES): O=c1cc(-c2c[nH]c3ncccc23)nc(Nc2ccccc2)[nH]1
InChIKey: GPFUVRPYGUPQEN-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7/DBF4-mediated MCM2 phosphorylation in human HCT116 cells after 6 hrs by spectrophotometric analysis
Measurement: EC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 303.33, ALogP 3.06, HBA 4, HBD 3, PSA 86.46, QED 0.54
Compound (SMILES): O=c1cc(-c2c[nH]c3ncccc23)nc(NCc2ccccc2)[nH]1
InChIKey: LBQYEFVUBRVLEX-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7/DBF4-mediated MCM2 phosphorylation in human HCT116 cells after 6 hrs by spectrophotometric analysis
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 317.35, ALogP 2.93, HBA 4, HBD 3, PSA 86.46, QED 0.54
Compound (SMILES): COCCN(CCOC)c1nc(-c2c[nH]c3ncccc23)cc(=O)[nH]1
InChIKey: UXJHAZJZRAYWTH-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7/DBF4-mediated MCM2 phosphorylation in human HCT116 cells after 6 hrs by spectrophotometric analysis
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 343.39, ALogP 1.41, HBA 6, HBD 2, PSA 96.13, QED 0.64
Compound (SMILES): O=c1cc(-c2c[nH]c3ncccc23)nc(N2CCOCC2)[nH]1
InChIKey: FRDFKOJJHUCJPP-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7/DBF4-mediated MCM2 phosphorylation in human HCT116 cells after 6 hrs by spectrophotometric analysis
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 297.32, ALogP 1.15, HBA 5, HBD 2, PSA 86.9, QED 0.74
Compound (SMILES): O=c1cc(-c2c[nH]c3ncccc23)nc(NC2CCOCC2)[nH]1
InChIKey: JRYZKNITVQQTFF-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7/DBF4-mediated MCM2 phosphorylation in human HCT116 cells after 6 hrs by spectrophotometric analysis
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 311.35, ALogP 1.9, HBA 5, HBD 3, PSA 95.69, QED 0.69
Compound (SMILES): CN1CCC(Nc2nc(-c3c[nH]c4ncccc34)cc(=O)[nH]2)CC1
InChIKey: QYXQYZTXEISTSA-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7/DBF4-mediated MCM2 phosphorylation in human HCT116 cells after 6 hrs by spectrophotometric analysis
Measurement: EC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 324.39, ALogP 1.82, HBA 5, HBD 3, PSA 89.7, QED 0.68
Compound (SMILES): O=c1cc(-c2c[nH]c3ncccc23)nc(-c2ccccc2)[nH]1
InChIKey: JFHNNMSJFADNFU-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7/DBF4-mediated MCM2 phosphorylation in human HCT116 cells after 6 hrs by spectrophotometric analysis
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 288.31, ALogP 2.98, HBA 3, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): O=c1cc(-c2c[nH]c3ncccc23)nc(N2CCC(O)CC2)[nH]1
InChIKey: RADFZEITDDLVOJ-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7/DBF4-mediated MCM2 phosphorylation in human HCT116 cells after 6 hrs by spectrophotometric analysis
Measurement: EC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 311.35, ALogP 1.27, HBA 5, HBD 3, PSA 97.9, QED 0.66
Compound (SMILES): COC1CCN(c2nc(-c3c[nH]c4ncccc34)cc(=O)[nH]2)CC1
InChIKey: QHAATMMXBJGPGW-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7/DBF4-mediated MCM2 phosphorylation in human HCT116 cells after 6 hrs by spectrophotometric analysis
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 325.37, ALogP 1.93, HBA 5, HBD 2, PSA 86.9, QED 0.77
Compound (SMILES): CC(C)n1c2c(c3c1-c1ccccc1C3=O)C(=O)CCC2
InChIKey: DGOKKNPUISUUGY-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Competitive inhibition of human CSNK2A1/2B by Lineweaver-Burk plot analysis in presence of cosubstrate ATP
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 279.34, ALogP 3.8, HBA 3, HBD 0, PSA 39.07, QED 0.68
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3n2)CC1
InChIKey: YTKHAHHJHBKCSP-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3K p110alpha/p85alpha
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 496.6, ALogP 1.19, HBA 9, HBD 1, PSA 111.96, QED 0.44
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2nc3c(N4CCOCC4)nc(-c4cccc5[nH]ncc45)cn3c2Br)CC1
InChIKey: ABOMOADQIGPATC-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3K p110alpha/p85alpha
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 575.49, ALogP 1.95, HBA 9, HBD 1, PSA 111.96, QED 0.38
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3c(C#N)c(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3n2)CC1
InChIKey: JZTGIORHYWJCNQ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3K p110alpha/p85alpha
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 521.61, ALogP 1.06, HBA 10, HBD 1, PSA 135.75, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3c(Cl)c(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3n2)CC1
InChIKey: HLDCXWKYXYQREF-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3K p110alpha/p85alpha
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 531.04, ALogP 1.84, HBA 9, HBD 1, PSA 111.96, QED 0.42
Compound (SMILES): CNC(=O)c1cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2n1
InChIKey: MANMLCIYGOEBFM-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3K p110alpha/p85alpha
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 377.41, ALogP 1.47, HBA 7, HBD 2, PSA 100.44, QED 0.56
Compound (SMILES): O=C(NCCN1CCOCC1)c1cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2n1
InChIKey: YUVFYCPOFNWZOH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3K p110alpha/p85alpha
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 476.54, ALogP 1.17, HBA 9, HBD 2, PSA 112.91, QED 0.43
Compound (SMILES): CN(C)CCCNC(=O)c1cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2n1
InChIKey: GOKBGUCIHYFXGK-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3K p110alpha/p85alpha
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 448.53, ALogP 1.79, HBA 8, HBD 2, PSA 103.68, QED 0.42
Compound (SMILES): COCCCNC(=O)c1cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2n1
InChIKey: NVUXGYQVPVQMTL-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3K p110alpha/p85alpha
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 435.49, ALogP 1.88, HBA 8, HBD 2, PSA 109.67, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3n2)CC1
InChIKey: YTKHAHHJHBKCSP-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3K p110beta/p85alpha
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 496.6, ALogP 1.19, HBA 9, HBD 1, PSA 111.96, QED 0.44
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2nc3c(N4CCOCC4)nc(-c4cccc5[nH]ncc45)cn3c2Br)CC1
InChIKey: ABOMOADQIGPATC-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3K p110beta/p85alpha
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 575.49, ALogP 1.95, HBA 9, HBD 1, PSA 111.96, QED 0.38
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3c(C#N)c(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3n2)CC1
InChIKey: JZTGIORHYWJCNQ-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3K p110beta/p85alpha
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 521.61, ALogP 1.06, HBA 10, HBD 1, PSA 135.75, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3c(Cl)c(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3n2)CC1
InChIKey: HLDCXWKYXYQREF-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3K p110beta/p85alpha
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 531.04, ALogP 1.84, HBA 9, HBD 1, PSA 111.96, QED 0.42
Compound (SMILES): CNC(=O)c1cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2n1
InChIKey: MANMLCIYGOEBFM-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3K p110beta/p85alpha
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 377.41, ALogP 1.47, HBA 7, HBD 2, PSA 100.44, QED 0.56
Compound (SMILES): O=C(NCCN1CCOCC1)c1cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2n1
InChIKey: YUVFYCPOFNWZOH-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3K p110beta/p85alpha
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 476.54, ALogP 1.17, HBA 9, HBD 2, PSA 112.91, QED 0.43
Compound (SMILES): CN(C)CCCNC(=O)c1cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2n1
InChIKey: GOKBGUCIHYFXGK-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3K p110beta/p85alpha
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 448.53, ALogP 1.79, HBA 8, HBD 2, PSA 103.68, QED 0.42
Compound (SMILES): COCCCNC(=O)c1cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2n1
InChIKey: NVUXGYQVPVQMTL-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3K p110beta/p85alpha
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 435.49, ALogP 1.88, HBA 8, HBD 2, PSA 109.67, QED 0.43
Compound (SMILES): Cc1cccc(CN2C(=O)CSc3ccc(C(=O)NC4CC4)cc32)c1
InChIKey: OPBBEFFBPBQJBA-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
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 inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  1210 nM (pChEMBL 5.916999816894531)
Descriptors: MW 352.46, ALogP 3.53, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1)NC(=O)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: QDNDANFSZLFZRU-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  3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 446.53, ALogP 4.08, HBA 4, HBD 2, PSA 70.13, QED 0.49
Compound (SMILES): Cc1cccc(/C=C\c2nc3ccccc3c(=O)n2Cc2ccccc2)c1
InChIKey: VHMRXAOCALLYHW-PFONDFGASA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 352.44, ALogP 4.92, HBA 3, HBD 0, PSA 34.89, QED 0.52
Compound (SMILES): O=C(O)C(F)(F)F.O=C1C(Cc2ccccc2)Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N1Cc1ccc(Br)cc1
InChIKey: VPKDJPDXCGSRNJ-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  11100 nM (pChEMBL 4.954999923706055)
Descriptors: MW 569.51, ALogP 5.14, HBA 6, HBD 1, PSA 64.6, QED 0.35
Compound (SMILES): CN1/C(=C/C=C/c2n(C)c3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[n+]2C)C(C)(C)c2ccccc21
InChIKey: ODVPEBDDOWWMMT-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 = 6880 nM (pChEMBL 5.159999847412109)
Descriptors: MW 434.48, ALogP 4.14, HBA 6, HBD 0, PSA 98.33, QED 0.35
Compound (SMILES): N#CC1(Nc2ccc(-c3ccc(Cl)cc3)cc2)CCCC1
InChIKey: ZVBBIQZVFLRLPF-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 = 75430 nM (pChEMBL 4.119999885559082)
Descriptors: MW 296.8, ALogP 5.26, HBA 2, HBD 1, PSA 35.82, QED 0.84
Compound (SMILES): Oc1ncnc2ccsc12
InChIKey: PZMKGWRBZNOIPQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) after 60 mins by colorimetric assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 152.18, ALogP 1.4, HBA 4, HBD 1, PSA 46.01, QED 0.62
Compound (SMILES): C[C@H](O)[C@@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1N(C)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: DQZSLVOHIPXUGB-WKAZSFLYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  14864 nM (pChEMBL 4.828000068664551)
Descriptors: MW 487.43, ALogP 5.31, HBA 3, HBD 3, PSA 71.6, QED 0.47
Compound (SMILES): Clc1cccc(-c2nc3c4ccccc4ccn3c2Cc2ccsc2)c1
InChIKey: LWTYTULBUUBCIW-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 screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67622 nM (pChEMBL 4.170000076293945)
Descriptors: MW 374.9, ALogP 6.46, HBA 3, HBD 0, PSA 17.3, QED 0.35
Compound (SMILES): O=C(CCCc1ccc(N(CCCl)CCCl)cc1)NCc1ccccc1
InChIKey: OJZUKCOMYQAOMB-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 = 32721 nM (pChEMBL 4.489999771118164)
Descriptors: MW 393.36, ALogP 4.61, HBA 2, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): Cc1ccsc1C(=O)Nc1nc2ccc(Cl)cc2s1
InChIKey: NDVYQXXAKHEWLQ-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 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 308.82, ALogP 4.57, HBA 4, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): O=Nc1c(O)[nH]c2ccc(Cl)c(Cl)c12
InChIKey: JJZRCYWFZHHXAK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 3484 nM (pChEMBL 5.460000038146973)
Descriptors: MW 231.04, ALogP 3.58, HBA 3, HBD 2, PSA 65.45, QED 0.74
Compound (SMILES): CN1C(=S)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: MWGWTOPCKLQYEU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.81, ALogP 3.95, HBA 2, HBD 0, PSA 15.6, QED 0.74
Compound (SMILES): COc1cccc(-c2cnc3c(NC=O)cc(-c4cccc(C(=O)N(C)C)c4)cn23)c1
InChIKey: NHBOPBSGFMKFPH-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89225 nM (pChEMBL 4.050000190734863)
Descriptors: MW 414.47, ALogP 3.95, HBA 5, HBD 1, PSA 75.94, QED 0.48
Compound (SMILES): NCc1csc(Nc2nncc3ccccc23)n1
InChIKey: RRIWKKIUAZQNPW-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  23720 nM (pChEMBL 4.625)
Descriptors: MW 257.32, ALogP 2.29, HBA 6, HBD 2, PSA 76.72, QED 0.75
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1OC(F)F
InChIKey: AZVFIZVKGSPGPK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR expressed in human HepG2 (DPX-2) cells after 24 hrs by luciferase reporter gene based luminescent analysis
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 367.35, ALogP 2.87, HBA 6, HBD 1, PSA 73.86, QED 0.81
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)Oc1ccccc12)c1cnc2ccccc2c1
InChIKey: ZCDFUAZQKJKSMJ-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  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 401.47, ALogP 2.92, HBA 5, HBD 1, PSA 71.53, QED 0.54
Compound (SMILES): O=C(Nc1nc2c(Br)cccc2s1)c1ccc2c(c1)OCCO2
InChIKey: MWMPSWOBEJCOBM-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 391.25, ALogP 4.08, HBA 5, HBD 1, PSA 60.45, QED 0.72
Compound (SMILES): COCCNC(=O)C(c1ccc(Cl)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1
InChIKey: RANOBMBGUGERIX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67525 nM (pChEMBL 4.171000003814697)
Descriptors: MW 498.97, ALogP 3.58, HBA 6, HBD 2, PSA 113.77, QED 0.37
Compound (SMILES): COc1ccc(C/N=C/c2[nH]c3ccc(Br)c(Cl)c3c2O)cc1
InChIKey: DVZRIYIFNNSTDL-AWQFTUOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 393.67, ALogP 4.92, HBA 3, HBD 2, PSA 57.61, QED 0.62
Compound (SMILES): CCCCCCC[n+]1c(/C=C/c2ccc(N(C)C)cc2)sc2ccccc21
InChIKey: IBPXFSDEYMBACG-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 379.59, ALogP 6.4, HBA 2, HBD 0, PSA 7.12, QED 0.31
Compound (SMILES): C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O1
InChIKey: FDDMFJKLVOMWML-ZHBPACGQSA-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 = 11310 nM (pChEMBL 4.949999809265137)
Descriptors: MW 703.68, ALogP 7.7, HBA 6, HBD 3, PSA 103.37, QED 0.22
Compound (SMILES): C/C(=N\O)c1ccc2[nH]ccc2c1
InChIKey: OVIMWMKWQSVUSE-KPKJPENVSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 174.2, ALogP 2.37, HBA 2, HBD 2, PSA 48.38, QED 0.39
Compound (SMILES): CCc1nc2c(OCc3ccc(C(F)(F)F)cc3)cccn2c1N(C=O)Cc1ccc(OC)cc1
InChIKey: CEBMPPYIGYNXKK-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  9200 nM (pChEMBL 5.035999774932861)
Descriptors: MW 483.49, ALogP 5.67, HBA 5, HBD 0, PSA 56.07, QED 0.29
Compound (SMILES): CCC1CCCCN1C(=O)n1ncc(C(O)(c2ccccc2)c2ccccc2)n1
InChIKey: DGRUIUDIVFCWMX-UHFFFAOYSA-N
Target: sn-1-specific diacylglycerol lipase ABHD11 (SINGLE PROTEIN), Mus musculus
UniProt: Q8K4F5
Assay: PUBCHEM_BIOASSAY: Late stage assay provider results from the probe development effort to identify inhibitors of LYPLA1: fluorescence-based cell-based gel-based Activity-Based Protein Profiling (ABPP) IC50 for anti-target ABHD11. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2174, AID2177, AID2202, AID2203, AID2232, AID2233, AID493105, AID493108, AID493109, AID493110, AID493111, AID493154, AID493161, AID504892]
Measurement: IC50  0.678 nM (pChEMBL 9.168999671936035)
Descriptors: MW 390.49, ALogP 3.79, HBA 5, HBD 1, PSA 71.25, QED 0.74
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccccc1)NCCSc1ccc(Br)cc1
InChIKey: RHKABXHVJGZYIV-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.39, ALogP 3.03, HBA 4, HBD 2, PSA 75.27, QED 0.46
Compound (SMILES): O=C(CC1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccccc4c3CCN2C1=O)NCCC1=CCCCC1
InChIKey: PBTVJVZAHZTVOU-MKLVPTQJSA-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  22200 nM (pChEMBL 4.6539998054504395)
Descriptors: MW 614.83, ALogP 5.61, HBA 4, HBD 2, PSA 94.74, QED 0.36
Compound (SMILES): O=c1cc(CO)oc2ccccc12
InChIKey: KNBXEQXDBQSZBV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 176.17, ALogP 1.29, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): COc1ccc(CCNC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1
InChIKey: UHHNWWFTMUISMS-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
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 inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  1740 nM (pChEMBL 5.758999824523926)
Descriptors: MW 359.43, ALogP 1.61, HBA 4, HBD 2, PSA 87.74, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)Nc2sc3c(c2C#N)CCCCCC3)o1
InChIKey: CZUPDDPCMLOVKG-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 314.41, ALogP 4.43, HBA 4, HBD 1, PSA 66.03, QED 0.89
Compound (SMILES): Clc1ccc(CNc2nccc(-c3ccc4[nH]ncc4c3)n2)cc1Cl
InChIKey: MQJVDVMWBFSFHI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of CLK3 (unknown origin)
Measurement: IC50 = 2934 nM (pChEMBL 5.53000020980835)
Descriptors: MW 370.24, ALogP 4.94, HBA 4, HBD 2, PSA 66.49, QED 0.53
Compound (SMILES): C/C(=N\Nc1ccc2ccccc2n1)c1ccccc1O
InChIKey: IZHPDVLGPQNUBP-XDHOZWIPSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159, AID540340]
Measurement: IC50 = 9030 nM (pChEMBL 5.039999961853027)
Descriptors: MW 277.33, ALogP 3.78, HBA 4, HBD 2, PSA 57.51, QED 0.57
Compound (SMILES): NC(=S)N=Nc1c(O)[nH]c2c(Cl)cc(Cl)cc12
InChIKey: GKSLZALVBZPVCW-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 289.15, ALogP 3.51, HBA 3, HBD 3, PSA 86.76, QED 0.55
Compound (SMILES): CCC(c1nnnn1Cc1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: MBROEKYLYYCEBX-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69438 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 431.54, ALogP 2.6, HBA 7, HBD 1, PSA 79.18, QED 0.65
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1cc2ccccc2o1
InChIKey: XJABTLQAFZZRLR-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 328.78, ALogP 4.95, HBA 4, HBD 1, PSA 55.13, QED 0.57
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cccc5[nH]ccc45)c3)cc2C(F)(F)F)CC1.O=C(O)C(F)(F)F
InChIKey: XVCDGSJMYIIFKN-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 = 22304 nM (pChEMBL 4.650000095367432)
Descriptors: MW 563.62, ALogP 6.14, HBA 4, HBD 3, PSA 80.47, QED 0.25
Compound (SMILES): COc1cc(OC)cc(-c2noc(/C=C/c3ccccc3)n2)c1
InChIKey: BCDDRGDLUXQBCW-CMDGGOBGSA-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 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 308.34, ALogP 3.92, HBA 5, HBD 0, PSA 57.38, QED 0.71
Compound (SMILES): FC(F)(F)c1cc(N2CCNCC2)c2ccccc2n1
InChIKey: VCJGCFMRAFRJNE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to N-terminal FLAG-tagged C-terminal His-10-tagged human beta2 adrenoceptor expressed in insect Sf9 cells by surface plasmon resonance analysis in presence of maltose neopentyl glycol
Measurement: Kd = 84.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 281.28, ALogP 2.66, HBA 3, HBD 1, PSA 28.16, QED 0.87
Compound (SMILES): O=C(NNC(=O)c1ccc2ccccc2c1)c1ccc(Cl)cc1
InChIKey: GFIYISWSUOZJHK-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 324.77, ALogP 3.57, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccccc1N/N=C/c1c[nH]c2ccccc12
InChIKey: JZUFKEQJFQIJPR-LICLKQGHSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 280.29, ALogP 3.52, HBA 4, HBD 2, PSA 83.32, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nccc(Cl)n2)cc1
InChIKey: KWOYURYZLLDTDJ-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.65, ALogP 2.78, HBA 5, HBD 1, PSA 80.95, QED 0.51
Compound (SMILES): O=c1c2ccc(F)cc2nc(/C=C/c2cccnc2)n1Cc1ccccc1
InChIKey: KDSNUIYTKYHGTA-DHZHZOJOSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 357.39, ALogP 4.15, HBA 4, HBD 0, PSA 47.78, QED 0.55
Compound (SMILES): CN(C)CCN(C(=O)c1ccc(Cl)s1)c1nc2ccc(S(C)(=O)=O)cc2s1
InChIKey: DNWFAYPREILVDY-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 444, ALogP 3.62, HBA 7, HBD 0, PSA 70.58, QED 0.58
Compound (SMILES): Cc1cc(C)c(NC(=O)CCc2ccccc2)c(C)c1
InChIKey: RZYWOBVYUQOMFZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Mode of action assay-SAR analysis for compounds that activate KCNQ2 potassium channels on automated patch clamp. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2239, AID2258, AID2287, AID493038]
Measurement: EC50  1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 267.37, ALogP 4.18, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): O=C(Nc1ccccc1)c1cc(Cl)ccc1O
InChIKey: KGYNGVVNFRUOOZ-UHFFFAOYSA-N
Target: Transmembrane protease serine 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRS4
Assay: Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused with enterokinase cleavage sequence DYKDDDGDYKDDDDK expressed in Escherichia coli BL21 (DE3) using Z-Phe-Arg-7-amido-4-methylcoumarin hydrochloride as substrate by fluorometric analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 247.68, ALogP 3.3, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): CC(Oc1ccc2c(c1)oc(=O)c1ccccc12)C(=O)NCCCN1CCOCC1
InChIKey: WBFKBRNMDATHIN-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 = 1503 nM (pChEMBL 5.820000171661377)
Descriptors: MW 410.47, ALogP 2.55, HBA 6, HBD 1, PSA 81.01, QED 0.37
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cccc(F)n1.O=C(O)C(F)(F)F
InChIKey: BIQAAYWZYXQOGR-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  190 nM (pChEMBL 6.7210001945495605)
Descriptors: MW 383.43, ALogP 1.93, HBA 5, HBD 2, PSA 83.02, QED 0.66
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccnn1C
InChIKey: MKVVJWRRLDTYJC-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 screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67480 nM (pChEMBL 4.171000003814697)
Descriptors: MW 259.27, ALogP 1.46, HBA 5, HBD 1, PSA 73.22, QED 0.85
Compound (SMILES): Clc1ccc2c(c1)-c1ccccc1C1=NCCN12
InChIKey: KMDWKSYBWOTXEV-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 = 4651 nM (pChEMBL 5.329999923706055)
Descriptors: MW 254.72, ALogP 3.59, HBA 2, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): Oc1[nH]cnc2nc(-c3ccc(N(CCCl)CCCl)cc3)nc1-2
InChIKey: QLMSGIGJKNBEGK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67649 nM (pChEMBL 4.170000076293945)
Descriptors: MW 352.23, ALogP 2.96, HBA 5, HBD 2, PSA 77.93, QED 0.67
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2cccc(OCC(=O)Nc3ccc(Cl)cc3)c2)SC1=S
InChIKey: BAYIKGKTRILIHC-BOPFTXTBSA-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 476.96, ALogP 4.03, HBA 6, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): Cc1ccc(C=Cc2ccccn2)cc1
InChIKey: HRBZKIXCQILVSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 195.26, ALogP 3.56, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): CCC(c1nnnn1-c1c(C)cccc1C)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: YUCQSDHNAYLYHS-NTEUORMPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92572 nM (pChEMBL 4.033999919891357)
Descriptors: MW 416.57, ALogP 4.06, HBA 6, HBD 0, PSA 50.08, QED 0.58
Compound (SMILES): CC(C)[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)C(C)C
InChIKey: XNZHJADQXXCSFV-OCCSQVGLSA-N
Target: Calpain-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O14815
Assay: Inhibition of human recombinant mini-CAPN9 pre-incubated for 10 mins before calpain FRET peptide 5-FAM /QXL520 substrate addition by FLIPR assay
Measurement: IC50 = 6680 nM (pChEMBL 5.170000076293945)
Descriptors: MW 357.45, ALogP 0.99, HBA 5, HBD 3, PSA 113.6, QED 0.56
Compound (SMILES): CC(=O)OC1CCC2C3CCC4=C(CC(F)C(=O)C4)C3CCC12C
InChIKey: WVBCLXPZFRTXNR-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 334.43, ALogP 4.15, HBA 3, HBD 0, PSA 43.37, QED 0.53
Compound (SMILES): O=C1CS(=O)(=O)c2ccccc2N1
InChIKey: YIWUEDSIYPTYEF-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19174
Assay: PubChem BioAssay. Counterscreen for inhibitors of phospholipase C isozymes (PLC-B3): Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of phospholipase C isozymes (PLC-gamma1).   (Class of assay: confirmatory) 
Measurement: IC50 = 35742 nM (pChEMBL 4.449999809265137)
Descriptors: MW 197.22, ALogP 0.41, HBA 3, HBD 1, PSA 63.24, QED 0.65
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)N(c1ccccc1)c1nc(-c2ccccc2)ns1
InChIKey: CJHULLFDSSBFHG-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 439.46, ALogP 6.13, HBA 4, HBD 0, PSA 46.09, QED 0.38
Compound (SMILES): O=C(O)CCc1nc(O)c2ccccc2n1
InChIKey: HYSISEGNFBAVMJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human N-terminal GST-tagged PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells measured after 1 hr by chemiluminescence assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 218.21, ALogP 1.35, HBA 4, HBD 2, PSA 83.31, QED 0.81
Compound (SMILES): COc1cccc(-c2cnc3c(NC=O)cc(-c4cc(OC)c(OC)c(OC)c4)cn23)c1
InChIKey: XJGNVVOGXAZJNB-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89235 nM (pChEMBL 4.048999786376953)
Descriptors: MW 433.46, ALogP 4.27, HBA 7, HBD 1, PSA 83.32, QED 0.42
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(F)cc3)cc2)c1C
InChIKey: UIVWNTAOLBKFDO-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  40910 nM (pChEMBL 4.388000011444092)
Descriptors: MW 544.59, ALogP 4.28, HBA 7, HBD 3, PSA 147.47, QED 0.3
Compound (SMILES): CCC[C@H]1CN(c2ccccc2)C(=O)[C@@H]1CC(=O)Nc1ccc(Br)cc1
InChIKey: OSHGRADQSGQBFL-HNAYVOBHSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67512 nM (pChEMBL 4.171000003814697)
Descriptors: MW 415.33, ALogP 4.86, HBA 2, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1sccc1Cl
InChIKey: XXVXZFGPKATXGX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition measured after 15 mins by FRET assay
Measurement: IC50 = 103.1 nM (pChEMBL 6.989999771118164)
Descriptors: MW 274.13, ALogP 3.67, HBA 4, HBD 0, PSA 39.19, QED 0.78
Compound (SMILES): CC(C)=CCNc1ncnc2c1c(C#N)cn2C1OC(CO)C(O)C1O
InChIKey: TXNNQVGUHWYSSM-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91088 nM (pChEMBL 4.040999889373779)
Descriptors: MW 359.39, ALogP 0.29, HBA 9, HBD 4, PSA 136.45, QED 0.56
Compound (SMILES): COc1ccc(-c2cc(NC=O)c3ncc(-c4cccc(C(=O)NCCN(C)C)c4)n3c2)c(OC)c1
InChIKey: XSMSTHHJLFDYBP-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 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 487.56, ALogP 3.55, HBA 7, HBD 2, PSA 97.2, QED 0.33
Compound (SMILES): CC1=CC2=C(C=O)C(=O)C(C)(O)C(O)C2=CO1
InChIKey: QVMUHZHZYCDMAI-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 236.22, ALogP -0.01, HBA 5, HBD 2, PSA 83.83, QED 0.49
Compound (SMILES): COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: RLEBFVHVTLQPHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92454 nM (pChEMBL 4.033999919891357)
Descriptors: MW 533.52, ALogP 2.74, HBA 9, HBD 2, PSA 182.45, QED 0.2
Compound (SMILES): CC(C)Nc1nc(NCCOc2ccccc2Cl)c2sc(-c3ccccc3)cc2n1
InChIKey: BOXDCNSPZYRJTP-UHFFFAOYSA-N
Target: RNA-editing ligase 1, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P86926
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Trypanosoma brucei RNA editing ligase 1 (TbREL1)..   (Class of assay: confirmatory) 
Measurement: IC50 > 96559 nM (pChEMBL 4.014999866485596)
Descriptors: MW 438.98, ALogP 6.32, HBA 6, HBD 2, PSA 59.07, QED 0.31
Compound (SMILES): COc1cc2c3c(cccc3c1)C(=O)N(CCN1CCCC1)C2=O
InChIKey: ZUQGGIPILNWNRC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67561 nM (pChEMBL 4.170000076293945)
Descriptors: MW 324.38, ALogP 2.54, HBA 4, HBD 0, PSA 49.85, QED 0.81
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3s2)cc1
InChIKey: FAXGDSGIEMETRS-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 358.89, ALogP 5.99, HBA 3, HBD 1, PSA 41.99, QED 0.62