lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(C(=O)N2CCC(Oc3cccc4c3/C(=C/c3ccc5[nH]cnc5c3)C(=O)N4)CC2)cn1
InChIKey: VHIGKTNQYRIZBD-ODLFYWEKSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 468.52, ALogP 3.47, HBA 6, HBD 2, PSA 105.14, QED 0.45
Compound (SMILES): CCN(CC)c1ccnc(CNC(Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C(=O)OC)c1
InChIKey: AFLADMSRYYYDHI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) deacetylase activity using Ac-RHKK(Ac)-MCA as substrate incubated for 60 mins in presence of NAD by fluorogenic assay
Measurement: IC50 = 7610 nM (pChEMBL 5.119999885559082)
Descriptors: MW 573.74, ALogP 5.84, HBA 7, HBD 1, PSA 72.28, QED 0.14
Compound (SMILES): O=S(=O)(Nc1cccc(-c2ccc(O)c(O)c2)c1)c1ccc(C(F)(F)F)cc1
InChIKey: MVOFKGQYWVITDZ-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) using L-pNA as susbtrate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 409.39, ALogP 4.58, HBA 4, HBD 3, PSA 86.63, QED 0.55
Compound (SMILES): O=C(O)c1ccc(Nc2nc(=O)n(Cc3ccc[nH]c3=O)c(=O)n2Cc2cc(F)c(F)c(F)c2)cc1
InChIKey: NLSLNQMIQKDODL-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp by mass spectrometry
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 499.41, ALogP 2.05, HBA 8, HBD 3, PSA 139.08, QED 0.33
Compound (SMILES): O=C(NC1CCOCC1)c1nsc2ncc(-c3ccc4nc(NC(=O)C5CC5)sc4c3)cc12
InChIKey: PKVHHNCDCLSINQ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin)
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 479.59, ALogP 4.23, HBA 8, HBD 2, PSA 106.1, QED 0.44
Compound (SMILES): O=C(N[C@@H]1C[C@@H](C(=O)N[C@@H](CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)O)N(C(=O)c2cnoc2C2CC2)C1)c1nc[nH]n1
InChIKey: KAALXNDZDFDYEV-OJXBSAKDSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: Binding affinity to human recombinant GCPIII assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 877.89, ALogP 3.39, HBA 14, HBD 8, PSA 283.46, QED 0.05
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1cn(-c2cc[nH]n2)c2nccc(Cl)c12
InChIKey: PRKDJJOOZWFNDS-QMMMGPOBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 394.83, ALogP 2.4, HBA 9, HBD 4, PSA 160.14, QED 0.41
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(C(=O)NCC(C)C)cc1
InChIKey: JJICDNNVFZQEOU-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as increase in inducible SEAP level incubated for overnight by QUANTI-Blue reagent based assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 429.57, ALogP 4.94, HBA 5, HBD 2, PSA 85.83, QED 0.42
Compound (SMILES): COc1ccc(C(N)=O)cc1-c1ncn(C)c1-c1ccc2c(c1)OCC(=O)N2
InChIKey: NQERJHKXGVIGAD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues) expressed in Escherichia coli Bl21 (DE3) gold cells incubated for 45 mins by biochemical assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 378.39, ALogP 2.19, HBA 6, HBD 2, PSA 108.47, QED 0.72
Compound (SMILES): COc1c([C@H](C)n2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cnn(CCN(CCO)CCO)c1=O
InChIKey: MUWZDMJNUSMSPQ-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 528.55, ALogP 0.38, HBA 13, HBD 4, PSA 177.67, QED 0.21
Compound (SMILES): CN[C@@H]1CCCN(c2ccc(Nc3cc(NC4CC4)n4ncc(C#N)c4n3)cc2-n2cnnc2)C1
InChIKey: DKTMCHBSRIYFJO-LJQANCHMSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 469.56, ALogP 2.69, HBA 11, HBD 3, PSA 124.02, QED 0.37
Compound (SMILES): N#Cc1cnn2c(Nc3cn(CCN4CCCC4)cn3)cc(Nc3cccc(-n4cnnc4)c3)nc12
InChIKey: ZOHLLZSTHULKIJ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 480.54, ALogP 2.96, HBA 12, HBD 2, PSA 129.81, QED 0.34
Compound (SMILES): CNc1nc(-c2cn([C@@H]3[C@@H](O)[C@@H](Sc4cc(Cl)c(F)c(Cl)c4)O[C@H](CO)[C@@H]3O)nn2)cs1
InChIKey: HBCUUSJAOBKBSM-UVLCOCDESA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to human galectin-1 assessed as dissociation constant by fluorescein probe based fluorescence polarization assay
Measurement: Kd = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 522.41, ALogP 2.66, HBA 11, HBD 4, PSA 125.55, QED 0.36
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)n2ccc3c(Cl)ncnc32)cc1
InChIKey: PZBYDTNTHFIYML-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) by ELISA
Measurement: IC50 = 12.99 nM (pChEMBL 7.889999866485596)
Descriptors: MW 326.74, ALogP 2.9, HBA 5, HBD 1, PSA 76.88, QED 0.59
Compound (SMILES): COc1cnc(OCc2cn(-c3ccc(F)c(C)c3)nn2)nc1
InChIKey: UBQWOGVNUZXGJA-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: NR2B standard assay: NMDA receptors are ion channels that are highly permeable to Ca2+ ions, rendering it possible to monitor NMDA receptor function using cell-based calcium flux assay. In this assay, co-agonists glutamate and glycine are added to cells heterologously expressing human GluN1/GluN2B NMDA receptors to initiate cellular Ca2+ influx. The time course of the changes in intracellular calcium is measured using a fluorescent dye and a FLIPR (Fluorometric Imaging Plate Reader) device.Twenty four hours before measurements, the expression of the NMDA receptors in the stable cell line is induced with Tet-On inducible system in the presence of a non-selective NMDA receptor blocker. On the day of the experiment, cell culture media is carefully washed and the cells are loaded with Calcium 5 Dye Kit (Molecular Devices) in dye loading buffer containing 149 mM NaCl, 4 mM KCl, 2 mM CaCl2, and 1.5 mM MgCl2, 10 mM HEPES and 5 mM D-glucose; pH 7.4. After 1 h incubation at the room temperature, the dye is washed away with the assay buffer (149 mM NaCl (standard assay) or 150 mM (HTS assay), 4 mM KCl (standard assay) or 3 mM (HTS assay), 2 mM CaCl2, 0.01 mM EDTA, 10 mM HEPES and 5 mM D-glucose; pH 7.4) In the FLIPR TETRA reader, various concentrations of the test compounds are added to the cells for 5 min while fluorescence is monitored to detect potential agonist activity. Next, co-agonists, glutamate and glycine are added for another 5 minutes. The concentration of glutamate corresponding to ¿EC80 (standard assay) or EC40 (HTS assay) is used to maximize the assay's signal window or the ability to detect NMDA receptor antagonists and negative allosteric modulators, respectively. A saturating concentration (10 μM) of glycine is also present in the assay. A non-selective NMDA receptor antagonist, (+)MK-801 is used as a positive control for antagonist activity. The fluorescent signal in the presence of test compounds is quantified and normalized to the signal defined by the appropriate control wells.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 315.31, ALogP 2.09, HBA 7, HBD 0, PSA 74.95, QED 0.72
Compound (SMILES): N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CC6)c5)cc24)CCCC3)C1
InChIKey: FPZYYCPZIIPVNT-IBGZPJMESA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 427.55, ALogP 4.06, HBA 5, HBD 2, PSA 84.14, QED 0.66
Compound (SMILES): CCC(=O)c1cnc(Nc2cccc(C#N)n2)cc1Nc1nccc(-c2ncn(C)n2)c1OC
InChIKey: JZEABWOLFVXXBU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: JAM JH2 and JAK2 JH1 Domain Binding Assay: Similar to the method for TYK2 JH2 binding described above, JAK1 JH2 and JAK2 JH1 domain binding assay was performed using DiscoverX's KINOMEscan™, but with change of kinase domain. These assays were performed to compare the binding selectivity of test compounds to JAK1 JH2 and JAK2 JH1 domain.
Measurement: Kd < 100 nM (pChEMBL 7)
Descriptors: MW 455.48, ALogP 3.63, HBA 11, HBD 2, PSA 143.53, QED 0.38
Compound (SMILES): N#Cc1cccc(CN2CCC(c3nc(Cc4ccc(F)c(Cl)c4)no3)CC2)c1
InChIKey: YZRMBRLJCVAMKN-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Binding affinity to human ClpP assessed as thermal stabilization incubated for 1 hr by SYPRO orange dye based DSF analysis
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 410.88, ALogP 4.7, HBA 5, HBD 0, PSA 65.95, QED 0.61
Compound (SMILES): Cc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4ccccc4)CC3)c12
InChIKey: BAPWDXJBRBPFJX-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 333.4, ALogP 3.59, HBA 3, HBD 2, PSA 73.91, QED 0.75
Compound (SMILES): CCC(=O)Nc1ccc(CNc2nc(NC3CCNCC3)nc3c(C(C)C)cnn23)cc1
InChIKey: ZQFHOHAIVVOIJY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 757.4 nM (pChEMBL 6.119999885559082)
Descriptors: MW 436.56, ALogP 3.37, HBA 8, HBD 4, PSA 108.27, QED 0.43
Compound (SMILES): Cc1cc(C)c2c(n1)CN(C(=O)CC1CN(c3ccnc(C(F)F)c3)C1)C2
InChIKey: OULUSFCZSMPMAV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulation of human muscarinic M2 receptor expressed in HEK293 cells in presence of EC20 concentration of acetylcholine by Glosensor cAMP assay
Measurement: EC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 372.42, ALogP 3.4, HBA 4, HBD 0, PSA 49.33, QED 0.83
Compound (SMILES): O=P1(O)Oc2c(-c3ccc(-c4ccccc4)cc3)cc3ccccc3c2-c2c(c(-c3ccc(-c4ccccc4)cc3)cc3ccccc23)O1
InChIKey: SKOZHEMVYVCNLO-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU-induced calcium response
Measurement: IC50 = 7320 nM (pChEMBL 5.130000114440918)
Descriptors: MW 652.69, ALogP 12.2, HBA 3, HBD 1, PSA 55.76, QED 0.19
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3cccc(N)c3)ncc21
InChIKey: VMFXTVICSRAKDQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 7640 nM (pChEMBL 5.119999885559082)
Descriptors: MW 323.4, ALogP 3.18, HBA 6, HBD 2, PSA 77.87, QED 0.73
Compound (SMILES): Cc1c(F)cccc1CN1CCCC(Cc2nc(-c3ccc(NC(=S)Nc4ccccc4)cc3)no2)C1
InChIKey: IPIUICOMYRJZHR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human Sirt2 (56 to 356 residues) demyristoylation expressed in Escherichia coli BL21 (DE3) using ZMML as substrate incubated for 4 hrs in presence of NAD+ by fluorescence based microplate reader assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 515.66, ALogP 6.45, HBA 5, HBD 2, PSA 66.22, QED 0.27
Compound (SMILES): CCC#CCn1c(NCCc2c[nH]c3ccccc23)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: PAORUACUQRSQIU-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 404.47, ALogP 1.98, HBA 7, HBD 2, PSA 89.64, QED 0.5
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3ccc(C(F)(F)F)cc3)ncc21
InChIKey: UNGVUCXGJLTZQP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.38, ALogP 4.61, HBA 5, HBD 1, PSA 51.85, QED 0.73
Compound (SMILES): O=C(Nc1cnc2ccccc2c1N1CCN(Cc2ccccc2)CC1)c1ccc2ccccc2c1
InChIKey: LVKWTLLFNLCPBY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using BTC as substrate incubated for 2 mins by Ellman's method
Measurement: IC50 = 12050 nM (pChEMBL 4.920000076293945)
Descriptors: MW 472.59, ALogP 5.96, HBA 4, HBD 1, PSA 48.47, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc(Cn2ccc3c(Cl)ccnc32)ccc1F
InChIKey: VXTSMKPJYLJENY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) by ELISA
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 329.76, ALogP 4, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): COc1cc(C(=O)NCCCOc2cccc([C@](O)(C(=O)O[C@@H]3CCCN(C)C3)c3ccccc3)c2)c(F)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: NWSNUZDBAKBJJH-LLNIBVGPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as inhibition constant incubated for 1 hrs by Microbeta scintillation counter
Measurement: Ki = 0.01585 nM (pChEMBL 10.800000190734863)
Descriptors: MW 782.87, ALogP 4.28, HBA 11, HBD 6, PSA 182.68, QED 0.06
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3csc(N)n3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Sc1ccc(Cl)c(Cl)c1
InChIKey: LDCADZCZJAHJTJ-DRRXZNNHSA-N
Target: Galectin-1 (SINGLE PROTEIN), Mus musculus
UniProt: P16045
Assay: Binding affinity to mouse galectin-1 assessed as dissociation constant by fluorescein probe based fluorescence polarization assay
Measurement: Kd = 99 nM (pChEMBL 7)
Descriptors: MW 504.42, ALogP 2.72, HBA 11, HBD 3, PSA 128.54, QED 0.46
Compound (SMILES): CCCCCc1ccc(C(=O)Nc2cnc3ccccc3c2N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: MRSZKZLWHLKHPE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using BTC as substrate incubated for 2 mins by Ellman's method
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 492.67, ALogP 6.54, HBA 4, HBD 1, PSA 48.47, QED 0.27
Compound (SMILES): O=C(NC(CNc1ccccc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: JKCWPEGFHKYRHR-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta3 using TMB as substrate incubated for 2 hrs in presence of vitronectin by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.21, ALogP 3.29, HBA 3, HBD 3, PSA 78.43, QED 0.74
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCNC(=O)/C=C/c1cccnc1)c1nnc(C)n1-2
InChIKey: MIKRIGQVWBXZCR-ZOYLIWTNSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) by fluorescence based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 630.22, ALogP 6.09, HBA 8, HBD 2, PSA 114.16, QED 0.15
Compound (SMILES): Cc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4cccc(-n5cccc5)c4)CC3)c12
InChIKey: MTYXTLGOFIVLMP-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 398.47, ALogP 4.38, HBA 4, HBD 2, PSA 78.84, QED 0.54
Compound (SMILES): CCN1C(=O)/C(=C\c2ccc(Cl)cc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: NYNLBQOPCMVARX-FGVWYHQHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 6511 nM (pChEMBL 5.190000057220459)
Descriptors: MW 421.93, ALogP 3.61, HBA 5, HBD 1, PSA 92.83, QED 0.76
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2CCF)n(C)c1=O
InChIKey: LZVXUOOUOUQGPQ-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 384.42, ALogP 1.54, HBA 7, HBD 2, PSA 89.64, QED 0.53
Compound (SMILES): Cc1ccc(-c2c[nH]c3ccc(C(=O)N[C@H]4COc5ccccc5N(C)C4=O)cc23)cc1
InChIKey: MOQFWBPWTOVQDM-QFIPXVFZSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to RIP3 (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 425.49, ALogP 4.3, HBA 3, HBD 2, PSA 74.43, QED 0.51
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3cccc(O)c3)ncc21
InChIKey: MBUHEEFEPXKIBO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 7570 nM (pChEMBL 5.119999885559082)
Descriptors: MW 324.38, ALogP 3.3, HBA 6, HBD 2, PSA 72.08, QED 0.78
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3ccccc3N)ncc21
InChIKey: NFBGZKHUNSUQBH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 323.4, ALogP 3.18, HBA 6, HBD 2, PSA 77.87, QED 0.73
Compound (SMILES): C=CC(=O)Nc1cc(Cn2ccc3ccc(Br)cc32)ccc1F
InChIKey: RKEGHFXOJUHWGF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) by ELISA
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 373.23, ALogP 4.72, HBA 2, HBD 1, PSA 34.03, QED 0.66
Compound (SMILES): O=C(N[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4csc(O)n4)nn3)[C@H]2O)[C@@H]1O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIKey: NKBMTIXOPWPJEO-CHAWKLFJSA-N
Target: Galectin-1 (SINGLE PROTEIN), Mus musculus
UniProt: P16045
Assay: Binding affinity to mouse galectin-1 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 865.85, ALogP 0.04, HBA 21, HBD 10, PSA 308.76, QED 0.09
Compound (SMILES): O=C(NCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1ccc(CNC2(C(=O)OCC3CCN(Cc4ccccc4)CC3)CCc3ccccc32)s1
InChIKey: JUIQZJMQCJTPAL-VBIMAARKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic M3 receptor assessed as inhibition constant incubated for 2 hrs by Microbeta scintillation counter
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 777.99, ALogP 5.52, HBA 10, HBD 6, PSA 156.02, QED 0.05
Compound (SMILES): CCC(=O)Nc1ccc(CNc2nc(O[C@H]3CCCNC3)nc3c(C(C)C)cnn23)cc1
InChIKey: OVYIYNNLJLEXCW-SFHVURJKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 697.6 nM (pChEMBL 6.159999847412109)
Descriptors: MW 437.55, ALogP 3.34, HBA 8, HBD 3, PSA 105.47, QED 0.5
Compound (SMILES): CC(C)(O)Cn1nccc1-c1ccc2cc1N[C@H](CO)c1ccccc1OCCCCc1cc(ccc1C#N)N2
InChIKey: DJIHUSVALIACHS-GDLZYMKVSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) assessed as inhibition of SLP76 phosphorylation
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 537.66, ALogP 5.8, HBA 8, HBD 4, PSA 115.36, QED 0.26
Compound (SMILES): O=P1(O)Oc2c(-c3ccc4ccccc4c3)cc3ccccc3c2-c2c(c(-c3ccc4ccccc4c3)cc3ccccc23)O1
InChIKey: IHLZSTKPUGDSET-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU-induced calcium response
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 600.61, ALogP 11.17, HBA 3, HBD 1, PSA 55.76, QED 0.2
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccccc2)n(C)c1=O
InChIKey: QONLDTIRHJGVNK-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 428.5, ALogP 2.62, HBA 7, HBD 2, PSA 89.64, QED 0.44
Compound (SMILES): C=CC(=O)Nc1cc(Cn2nnc3c(C(=O)OC)cccc32)ccc1F
InChIKey: ZJHASKJKRUOFBR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) by ELISA
Measurement: IC50 = 24.89 nM (pChEMBL 7.599999904632568)
Descriptors: MW 354.34, ALogP 2.53, HBA 6, HBD 1, PSA 86.11, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc(CNc2nc(N3CCC[C@@H]3CO)nc3c(C(C)C)cnn23)cc1
InChIKey: VRFZKJZXBCWGJM-GOSISDBHSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 81.98 nM (pChEMBL 7.090000152587891)
Descriptors: MW 423.52, ALogP 2.78, HBA 8, HBD 3, PSA 107.68, QED 0.54
Compound (SMILES): Cc1ccc(-c2noc(C(C)c3ccc4c(c3)[nH]c3ccc(Cl)cc34)n2)cc1NCc1ccc(C(=O)O)s1
InChIKey: JHYQLORQXMLMJH-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV2 PLpro by biolayer interferometry analysis
Measurement: Kd = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 543.05, ALogP 7.86, HBA 6, HBD 3, PSA 104.04, QED 0.19
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3cccc([N+](=O)[O-])c3)ncc21
InChIKey: RKBNYLWQMITUFD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 353.38, ALogP 3.5, HBA 7, HBD 1, PSA 94.99, QED 0.57
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: MIQCVLJKJIPCSE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition by DTNB based Ellman's colorimetric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.42, ALogP 3.52, HBA 7, HBD 1, PSA 120.02, QED 0.37
Compound (SMILES): CCc1cccc(C)c1N(C(=O)c1ccoc1)C1CCN(CCc2ccccc2)CC1
InChIKey: QKQAENMGAKXCBK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells co-transfected with human Galpha16 assessed as intracellular calcium concentration incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: EC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 416.57, ALogP 5.5, HBA 3, HBD 0, PSA 36.69, QED 0.51
Compound (SMILES): CC/C=C\C[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)C/C=C\CCC(=O)O
InChIKey: IKFAUGXNBOBQDM-XFMPMKITSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.49, ALogP 3.46, HBA 4, HBD 4, PSA 97.99, QED 0.27
Compound (SMILES): Nc1nc(=O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]5[C@@H](O)[C@H](n6cnc7c(N)ncnc76)O[C@@H]5COP(=O)(O)O[C@@H]3C4O)c2[nH]1
InChIKey: XRILCFTWUCUKJR-WGKJRFPRSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human wild type STING expressed in human THP-1 cells assessed increase in IRF3 phosphorylation incubated for 6 hrs by Western blot analysis
Measurement: EC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 674.42, ALogP -2.34, HBA 20, HBD 7, PSA 329.65, QED 0.11
Compound (SMILES): CC(=O)Nc1cccc(-c2c(-c3cnn(C)c3)oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c23)c1
InChIKey: TWBJKVMWEQKJFY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 655.65, ALogP 6.58, HBA 10, HBD 2, PSA 146.17, QED 0.19
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)O)c1cccc(OCc2ccncc2)c1
InChIKey: CSQOBPGDJXGCCT-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 376.41, ALogP 3.09, HBA 4, HBD 2, PSA 88.52, QED 0.63
Compound (SMILES): O=C(CCl)Nc1ccc(Cn2cnc3c(Cl)ncnc32)cc1
InChIKey: JBKNAGMDCQZDMX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) by ELISA
Measurement: IC50 = 13.12 nM (pChEMBL 7.880000114440918)
Descriptors: MW 336.18, ALogP 2.71, HBA 5, HBD 1, PSA 72.7, QED 0.59
Compound (SMILES): Cc1cccc(Cl)c1N(C(=O)c1ccco1)C1CCN(CCc2ccccc2)CC1
InChIKey: UWCSWAARTUOSQM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells co-transfected with human Galpha16 assessed as intracellular calcium concentration incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: EC50 = 2.38 nM (pChEMBL 8.619999885559082)
Descriptors: MW 422.96, ALogP 5.6, HBA 3, HBD 0, PSA 36.69, QED 0.52
Compound (SMILES): O=C(c1cccc(-c2ccc3ncnc(N4CCc5cc(F)ccc54)c3n2)c1)N1CCNCC1
InChIKey: LRFZYWGMOLOLPZ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 454.51, ALogP 3.57, HBA 6, HBD 1, PSA 74.25, QED 0.51
Compound (SMILES): O=C(Nc1cnc2ccccc2c1N1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: NVJOWYOYDNZWFT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using BTC as substrate incubated for 2 mins by Ellman's method
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 491.42, ALogP 6.12, HBA 4, HBD 1, PSA 48.47, QED 0.37
Compound (SMILES): CCCC(=O)N(c1ccccc1C)C1CCN(CCc2ccccc2)CC1
InChIKey: PTMKLKGUXLSYNU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells co-transfected with human Galpha16 assessed as intracellular calcium concentration incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 364.53, ALogP 4.84, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): CCc1cccc(C)c1N(C(=O)c1cccs1)C1CCN(CCc2ccccc2)CC1
InChIKey: LIUDJPGGXHTSJM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells co-transfected with human Galpha16 assessed as intracellular calcium concentration incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: EC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 432.63, ALogP 5.97, HBA 3, HBD 0, PSA 23.55, QED 0.46
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3ccc(OCc4ccccc4)cc3)ncc21
InChIKey: RGSWQNSWSOKBAS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.51, ALogP 5.17, HBA 6, HBD 1, PSA 61.08, QED 0.47
Compound (SMILES): Cc1[nH]c2ncnc(C3=CCN(C(=O)Nc4cccc(Br)c4)CC3)c2c1C
InChIKey: FWSCHTFTQUFXQK-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 426.32, ALogP 4.66, HBA 3, HBD 2, PSA 73.91, QED 0.63
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3ccc(C(C)(C)C#N)cc3)ncc21
InChIKey: PHMTVBFXMGZOJT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 375.48, ALogP 4.39, HBA 6, HBD 1, PSA 75.64, QED 0.73
Compound (SMILES): C=CCn1c(NCCc2c[nH]c3ccccc23)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: WFDKGZGKGNZBAD-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 378.44, ALogP 1.76, HBA 7, HBD 2, PSA 89.64, QED 0.5
Compound (SMILES): Cc1cc(CN2CCN(c3ccc(Cl)cn3)CC2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: BHBUGKAVFWXTSK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in African green monkey COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 417.94, ALogP 3.92, HBA 5, HBD 1, PSA 65.9, QED 0.77
Compound (SMILES): C[C@H](c1cnn(Cc2ccccc2)c(=O)c1C1CCCC1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIKey: DRNLTPZVKYHLED-QGZVFWFLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 508.59, ALogP 4.05, HBA 10, HBD 2, PSA 137.63, QED 0.35
Compound (SMILES): CCc1cccc(C)c1N(C(=O)c1ccco1)C1CCN(CCc2ccccc2)CC1
InChIKey: KZJCDIGLRGBNJM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells co-transfected with human Galpha16 assessed as intracellular calcium concentration incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 416.57, ALogP 5.5, HBA 3, HBD 0, PSA 36.69, QED 0.51
Compound (SMILES): COc1cc2ncnc(N3CCN(C(C)=O)CC3)c2cc1OC
InChIKey: CRDYXQNYYHTUGW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by DTNB based Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.36, ALogP 1.32, HBA 6, HBD 0, PSA 67.79, QED 0.85
Compound (SMILES): C=CC(=O)Nc1cc(Cn2nnc3c(C(=O)NCC(F)F)cccc32)ccc1F
InChIKey: QIPJHJWIOASAOJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) by ELISA
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 403.36, ALogP 2.74, HBA 5, HBD 2, PSA 88.91, QED 0.59
Compound (SMILES): O=C(NC1CCCC1)c1ccc(-c2ccc3ncnc(N4CCc5ccccc54)c3n2)cc1
InChIKey: BDNVJOGXLGPBFH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 435.53, ALogP 5.06, HBA 5, HBD 1, PSA 71.01, QED 0.49
Compound (SMILES): Cc1c(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)ccc(OC(C)(C)C(=O)O)c1C
InChIKey: ZWSPUXLXTAVDLQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in African green monkey COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 450.5, ALogP 4.89, HBA 4, HBD 1, PSA 53.01, QED 0.68
Compound (SMILES): O=C(c1ccc(OCc2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1)N1CCC(C(=O)O[C@@H]2CN3CCC2CC3)(c2ccccc2)CC1
InChIKey: CXLIQVUREFRFQX-IOLBBIBUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as inhibition constant incubated for 1 hrs by Microbeta scintillation counter
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 756.9, ALogP 5.45, HBA 9, HBD 4, PSA 144.43, QED 0.12
Compound (SMILES): C[C@@H]1COCCN1c1cc(N=[S@@](C)(=O)C2CC2)nc(-c2ccnc(N)c2)n1
InChIKey: JHPDHYAMSPMBIF-MUDIAHQHSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in 4-NQO treated human HT-29 cells assessed as inhibition of Chk1 phosphorylation at Ser345 residue incubated for 90 mins followed by incubation with 4-NQO for 120 mins by ALPHASCREEN SUREFIRE assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 388.5, ALogP 2.24, HBA 8, HBD 1, PSA 106.59, QED 0.86
Compound (SMILES): O=C(Nc1cnc2ccccc2c1N1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIKey: UXASIFWJDPMLCJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using BTC as substrate incubated for 2 mins by Ellman's method
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 422.53, ALogP 4.81, HBA 4, HBD 1, PSA 48.47, QED 0.5
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)N2CC=C(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIKey: NCRMZPOKZZIXKE-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 390.45, ALogP 3.55, HBA 4, HBD 3, PSA 103.01, QED 0.64
Compound (SMILES): O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCNC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccc(F)cc5C4)(C3)C1)C2
InChIKey: FPXNOAHSCRHTEK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of recombinant human DPP9
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 699.89, ALogP 2.51, HBA 7, HBD 6, PSA 152.93, QED 0.12
Compound (SMILES): COc1cc2c(cc1Nc1ncc3c(N)cc(=O)n(Cc4ccccc4C(F)(F)F)c3n1)CN(C)CC2
InChIKey: LQUUWQNDKXYUCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal nanoluc-fused HPK1 (unknown origin) expressed in HEK293T cells preincubated for 2 hrs in presence of cell permeable fluorescent probe 5 followed by substrate addition and measured after 5 mins by Nano-BRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 510.52, ALogP 4.18, HBA 8, HBD 2, PSA 98.3, QED 0.42
Compound (SMILES): Cn1cc(-c2oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c3c2-c2cccc(CN)c2)cn1
InChIKey: HXCACITXFCPZQQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 627.64, ALogP 6.08, HBA 10, HBD 2, PSA 143.09, QED 0.21
Compound (SMILES): CC(=O)Nc1cccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)c1
InChIKey: QZZHKGKUPJYMSE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 365.44, ALogP 3.55, HBA 6, HBD 2, PSA 80.95, QED 0.74
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)O)c1cccc(OCc2ccccc2)c1
InChIKey: ZBTTZULDZFWIHJ-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 375.42, ALogP 3.69, HBA 3, HBD 2, PSA 75.63, QED 0.63
Compound (SMILES): CCCn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2C)n(C)c1=O
InChIKey: WJXQJYBWBJIRHX-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.45, ALogP 1.98, HBA 7, HBD 2, PSA 89.64, QED 0.54
Compound (SMILES): N[C@H]1C[C@H](OC(=O)[C@@H]2[C@H]3C[C@H]4c5[nH]c6ccccc6c5CCN4C[C@@H]3CC[C@@H]2O)C1
InChIKey: YLDUEWVEKPTTKB-ZPMKUQPVSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A adrenergic receptor overexpressed in rat Chem-1 cells assessed as inhibition of epinephrine induced calcium flux preincubated for 30 mins followed by incubation under dark condition for 15 mins and further incubated with epinephrine for 15 mins by Fluo-8-AM dye based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.53, ALogP 2.51, HBA 5, HBD 3, PSA 91.58, QED 0.66
Compound (SMILES): CC(C)Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2C)n(C)c1=O
InChIKey: HTKJTOJMYNJWRV-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.48, ALogP 2.23, HBA 7, HBD 2, PSA 89.64, QED 0.52
Compound (SMILES): CC(c1cnn(C(C)(C)C)c(=O)c1N1CCOCC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: HCQMQXKMJGQRCE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 508.56, ALogP 2.68, HBA 11, HBD 2, PSA 137.21, QED 0.43
Compound (SMILES): Cc1cccc(-c2[nH]c(CNC(=S)[C@H](N)Cc3ccccc3)nc2-c2ccc3ncnn3c2)n1
InChIKey: QKMCPKRZJRABJT-LJQANCHMSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-tagged ALK5 expressed in baculovirus infected Sf9 insect cells incubated for 60 mins in presence of ATP by microplate scintillation counter
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 468.59, ALogP 3.48, HBA 7, HBD 3, PSA 109.81, QED 0.31
Compound (SMILES): O=C(NCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1ccc(CNC2(C(=O)O[C@H]3CN4CCC3CC4)CCc3ccccc32)cc1
InChIKey: OQDFIXOAMVDMRY-APMKENDMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as inhibition constant incubated for 1 hrs by Microbeta scintillation counter
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 693.85, ALogP 3.64, HBA 9, HBD 6, PSA 156.02, QED 0.09
Compound (SMILES): Fc1cc(Br)c2c(c1)C(c1c[nH]cn1)=CCO2
InChIKey: HHFAPDDATYDLOL-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at alpha2B-adrenoceptor (unknown origin) expressed in U2OS-EGFP-NFAT2-alpha2B-AR cells assessed as increase in intracellular calcium level measured after 15 mins incubation by Micro automated microscopy
Measurement: EC50 = 83.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 295.11, ALogP 3.14, HBA 2, HBD 1, PSA 37.91, QED 0.88
Compound (SMILES): C[C@@H](c1cnn(C(C)(C)C)c(=O)c1N)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: DEJFXIGAUIHDSN-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 438.47, ALogP 2.42, HBA 10, HBD 3, PSA 150.76, QED 0.44
Compound (SMILES): COc1ccc(CCNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)cc1OC
InChIKey: AISJJTKRGVBWLB-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in CHO-K1 cells by beta-arrestin2 recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.96, ALogP 2.81, HBA 9, HBD 1, PSA 92.31, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc(-c2cc3ccccc3c3c2OP(=O)(O)Oc2c(-c4ccc(C(C)(C)C)cc4)cc4ccccc4c2-3)cc1
InChIKey: NLMLOSHPJMFGTF-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU-induced calcium response
Measurement: IC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 612.71, ALogP 11.46, HBA 3, HBD 1, PSA 55.76, QED 0.2
Compound (SMILES): COc1ccc(C[C@@H](C(=O)NO)n2cc(CNS(=O)(=O)c3ccc(-c4ccccc4)s3)nn2)cc1
InChIKey: QHHKXYPPDICVAU-FQEVSTJZSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of IRAP (unknown origin) using L-AMC as substrate
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 513.6, ALogP 2.78, HBA 9, HBD 3, PSA 135.44, QED 0.22
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: DPNNYGQHNWYCGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 538.03, ALogP 6.31, HBA 6, HBD 2, PSA 92.67, QED 0.19
Compound (SMILES): CN1CCN(CCCCCCCn2c3c(c4ccccc42)C(=O)NCCC3)CC1
InChIKey: OLRAFKZPLVZDFO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 10 mins by DTNB based Ellman's method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 396.58, ALogP 3.52, HBA 4, HBD 1, PSA 40.51, QED 0.69
Compound (SMILES): Cc1c(F)cccc1CN1CCCC(Cc2nc(-c3ccc(NC(=S)NCc4ccccc4)cc3)no2)C1
InChIKey: NQUXCVQVERPGEC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human Sirt2 (56 to 356 residues) demyristoylation expressed in Escherichia coli BL21 (DE3) using ZMML as substrate incubated for 4 hrs in presence of NAD+ by fluorescence based microplate reader assay
Measurement: IC50 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 529.69, ALogP 6.13, HBA 5, HBD 2, PSA 66.22, QED 0.27
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(C)cc3)nc(NN)n2)cc1
InChIKey: OFJQEMHFEFSOPR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 306.37, ALogP 3.41, HBA 5, HBD 2, PSA 73.06, QED 0.57
Compound (SMILES): OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4csc(O)n4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIKey: HZZCZFBQVJHDMH-WNSGWSRRSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin-3 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 689.65, ALogP -0.82, HBA 18, HBD 7, PSA 234.38, QED 0.11