lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc2c3c(oc12)CN(CCCCOc1ccc2c(c1)NC(=O)C2)CC3
InChIKey: UZOKZKSSRCUZTF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at Dopamine D2 receptor (unknown origin) expressed in HEK293T coexpressing beta-arrestin-2 assessed as increase in cAMP accumulation incubated for 5 mins by beta-arrestin recruitment based BRET assay
Measurement: EC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 406.48, ALogP 4.15, HBA 5, HBD 1, PSA 63.94, QED 0.6
Compound (SMILES): COc1ccc2sc3c([N+](=O)[O-])ccc(NCC[C@@H]4CCCN5CCCC[C@H]45)c3c(=O)c2c1
InChIKey: ZPTZOXPYMMOGAB-OXJNMPFZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 467.59, ALogP 5.4, HBA 7, HBD 1, PSA 84.71, QED 0.3
Compound (SMILES): Nc1nn(-c2ccccc2)nc1C(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: NRYKLRJVRBXJSZ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) assessed as release of fluorogenic AMC preincubated for 15 mins followed by addition of trypsin and substrate measured after 60 mins Spectra max microplate reader analysis
Measurement: IC50 = 2056 nM (pChEMBL 5.690000057220459)
Descriptors: MW 352.35, ALogP 0.9, HBA 7, HBD 4, PSA 135.16, QED 0.4
Compound (SMILES): C#Cc1c[n+](C)ccn1
InChIKey: FFUABMBEXGAHFH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 C102S/C153S/C275S triple mutant (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hrs by fluorescence based method
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 119.15, ALogP -0.11, HBA 1, HBD 0, PSA 16.77, QED 0.34
Compound (SMILES): Cl.Cl.NCc1ccc(OCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: SKUYZAGCVBEGSS-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of N-terminal GST-tagged/C-terminal His tagged human recombinant HDAC4 (627 to 1084 residues) expressed in baculovirus-infected Sf9 cells using Ac-Leu-Gly-Lys(trifluoroAc)-AMC as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.42, ALogP 3.56, HBA 4, HBD 3, PSA 90.37, QED 0.59
Compound (SMILES): COc1cc(Cn2ccc3cc(C(=O)NCC45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)ccc32)ccc1C(=O)NO
InChIKey: JJMWRKOHPNUEJN-CTZVOZSRSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant full-length human HDAC5 using FAM-RHKK (trifluor-Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.6, ALogP 4.76, HBA 5, HBD 3, PSA 92.59, QED 0.33
Compound (SMILES): Cc1cc(Cn2ccc3cc(C(=O)NCC45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)ccc32)ccc1C(=O)NO
InChIKey: ZCTKVIDJFYSUSK-GZVDNEBNSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant full-length human HDAC5 using FAM-RHKK (trifluor-Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.6, ALogP 5.06, HBA 4, HBD 3, PSA 83.36, QED 0.35
Compound (SMILES): [2H]C([2H])([2H])CC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C([2H])([2H])[2H])n2)c1OC
InChIKey: FKCATCQHVCOBCX-WFGJKAKNSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 signal transduction pathway in human PBMC cells assessed as reduction in GM-CSF induced p-STAT5 level
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 420.47, ALogP 3.57, HBA 8, HBD 2, PSA 111.03, QED 0.54
Compound (SMILES): CC(C)[C@H]1CCCN1c1cc(-c2ccco2)nnc1N
InChIKey: WCYMGNPKOMMLLN-GFCCVEGCSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR (unknown origin) by cellular reporter assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 272.35, ALogP 2.94, HBA 5, HBD 1, PSA 68.18, QED 0.93
Compound (SMILES): O=C(O[C@H]1[C@H](OC(=O)c2cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c2)[C@H](OC(=O)c2cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c2)[C@@H](OC(=O)c2cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c2)[C@H](OC(=O)c2cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c2)[C@H]1OC(=O)c1cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c1)c1cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: POUVKZOIXCLAAG-IHTYRUMXSA-B
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human FVIIa
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 1957.56
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NNC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N2
InChIKey: IDYHOZNQVFMTNM-MPHZKQTNSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Binding affinity to human ACE assessed as binding constant by surface plasmon resonance analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 2132.54
Compound (SMILES): O=C1NC(NC(CO)C2CCCCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: BWORFRWIDWQHPL-NVNXTCNLSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1087 nM (pChEMBL 5.960000038146973)
Descriptors: MW 370.48, ALogP 2.65, HBA 6, HBD 3, PSA 86.61, QED 0.72
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CCN(CC#N)[C@@H](C)C3)n2)sn1
InChIKey: IYCVFSSCAPZAJP-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 343.46, ALogP 2.33, HBA 8, HBD 1, PSA 80.97, QED 0.85
Compound (SMILES): Cc1cc(COc2ccc(C)c3c2CCC3)ccc1CCC(=O)O
InChIKey: SHZHZRUZFVLFPV-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity to human RXRgamma LBD and measured for 180 sec by ITC analysis
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 324.42, ALogP 4.39, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): CCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2cc(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: RONKBVWJPIOCJX-WJOKGBTCSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL (unknown origin) using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 727.79, ALogP 6.8, HBA 10, HBD 2, PSA 113.85, QED 0.16
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc3ccccc3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: FQPNFZIMPYBJLB-LQOLZVFNSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Binding affinity to human ACE assessed as binding constant by surface plasmon resonance analysis
Measurement: Kd = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 2275.68
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccc(N(C)C)cc4)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: XLTSMXXGRIGBEL-LJQANCHMSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using kinetic substrate in presence of ATP by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.61, ALogP 3.47, HBA 10, HBD 2, PSA 140.73, QED 0.34
Compound (SMILES): CC(C)[C@H](NC(=O)c1nccs1)C(=O)Nc1nccs1
InChIKey: VFHNUYZOTZYFCC-QMMMGPOBSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Inhibition of HspA8 (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 310.4, ALogP 1.99, HBA 6, HBD 2, PSA 83.98, QED 0.88
Compound (SMILES): COc1ccccc1Nc1cc(Nc2cccc(C)n2)ncc1C(N)=O
InChIKey: GXLRNOIQEDNDKT-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human M07E cells assessed as reduction of IL-15 stimulated STAT phosphorylation preincubated for 30 mins followed by IL-15 stimulation and measured after 15 mins by flow cytometry analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 349.39, ALogP 3.38, HBA 6, HBD 3, PSA 102.16, QED 0.63
Compound (SMILES): CN1CCC(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)CC1
InChIKey: MXIKVRCYCKFUND-ZSOIEALJSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 3857 nM (pChEMBL 5.409999847412109)
Descriptors: MW 341.44, ALogP 1.81, HBA 6, HBD 2, PSA 69.62, QED 0.82
Compound (SMILES): O=C1NC(N[C@@H]2CCC[C@@H](O)C2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: RLTCEYSNDOXWKS-NLPBANIMSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 342.42, ALogP 2.02, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): O=C(NCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)c1ccc2c(ccn2Cc2ccc(C(=O)NO)c(Cl)c2)c1
InChIKey: SALUDWMRYYZYRA-DMHOEKEMSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant full-length human HDAC5 using FAM-RHKK (trifluor-Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 492.02, ALogP 5.41, HBA 4, HBD 3, PSA 83.36, QED 0.32
Compound (SMILES): CCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(C(=O)NC)c(OC)c2)cn1
InChIKey: MXJMJNRCJKHFPP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) using casein as substrate incubated for 45 to 60 mins in presence of ATP by [33P]-gammaATP based Topcount scintillation counting analysis
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 405.46, ALogP 3.29, HBA 7, HBD 1, PSA 83.2, QED 0.53
Compound (SMILES): OCc1cn(-c2ccc3c(c2)B(O)OC3)nn1
InChIKey: STRKIRKKIBQSAK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase IX assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 145.3 nM (pChEMBL 6.840000152587891)
Descriptors: MW 231.02
Compound (SMILES): CCC1(CC)CC(OCCCN2CCN(c3cccc(C(F)(F)F)n3)CC2)(c2ccccn2)CCO1
InChIKey: WUGBPBCNJHXWRP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Partial agonist activity at SNAP-tagged mouse MOR transfected in HEK293T cells coexpressing wild type Galpha-i2, venus-tagged Gbeta-1 (156 to 239 residues), venus-tagged Ggamma2 (1 to 155 residues) and Rluc8 fused masGRK3ct assessed as Galpha-i2 activation using coelenterazine as substrate incubated for 40 mins by BRET based GPA assay
Measurement: EC50 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 506.61, ALogP 5.29, HBA 6, HBD 0, PSA 50.72, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)Nc2ccc([Se][C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)cc1
InChIKey: UZICFNNDQYSEFG-ICUGJSFKSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to human recombinant carbonic anhydrase 5B assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 548.5
Compound (SMILES): O=C(Nc1cc(Cl)c(F)cc1C(=O)O)c1ccc(-c2ccnnc2)nn1
InChIKey: NTOKJZKVBWGDBU-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human 6His-tagged recombinant STING R293Q mutant CTD (139 to 37 residues) expressed in Escherichia coli BL21 (DE3) incubated for 10 mins by FRET assay
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 373.73, ALogP 2.68, HBA 6, HBD 2, PSA 117.96, QED 0.72
Compound (SMILES): CC(c1ccccc1)n1cc(-c2cc(F)cc3cn[nH]c23)c(=O)[nH]c1=O
InChIKey: ULHROYIQYNMMKI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild type c-MET in human NCI-H1993 cells incubated for 4 hrs measured by HTRF assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 350.35, ALogP 2.83, HBA 4, HBD 2, PSA 83.54, QED 0.6
Compound (SMILES): COc1ccc(OC)c2c1sc1nncn12
InChIKey: VIBQQSCMGFVXHL-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP15 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 235.27, ALogP 1.96, HBA 6, HBD 0, PSA 48.65, QED 0.68
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CC6)n5)cc24)CCCCC3)C1
InChIKey: GWIFNRNAHQHJOF-FERBBOLQSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 11.58 nM (pChEMBL 7.940000057220459)
Descriptors: MW 442.57, ALogP 3.85, HBA 6, HBD 2, PSA 97.03, QED 0.6
Compound (SMILES): CC(C)C[C@H](COCc1ccc(F)cc1)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: LASLZTNNTZVYMJ-ZRRZKUONSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 6101 nM (pChEMBL 5.210000038146973)
Descriptors: MW 452.56, ALogP 4.48, HBA 6, HBD 2, PSA 75.61, QED 0.49
Compound (SMILES): COC(=O)[C@@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)C(C)C
InChIKey: DCHAEDURAZJASA-ZDWRTJATSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 358.42, ALogP 1.91, HBA 7, HBD 2, PSA 92.68, QED 0.64
Compound (SMILES): CN(CCOCCn1c2ccccc2c2ccccc21)C(CCN)C(=O)NCc1ccccc1Cl
InChIKey: NFLLISGWDUXVNJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 493.05, ALogP 4.43, HBA 5, HBD 2, PSA 72.52, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: NIQIGNHEHFIPGG-IIRVCBMXSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to human recombinant carbonic anhydrase 5B assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 351.4, ALogP -1.77, HBA 8, HBD 5, PSA 150.31, QED 0.43
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1.O
InChIKey: XHXFZZNHDVTMLI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX7
Assay: Binding constant for full-length NEK7
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 488.02, ALogP 3.31, HBA 9, HBD 3, PSA 106.51, QED 0.47
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC(=O)N(C)c3ccccc3)cc1)n2CCC(C)C
InChIKey: JIVUGVGICZGKIU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cell membrane incubated for 3 hrs by scintillation counter analysis
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 526.68, ALogP 6.79, HBA 5, HBD 0, PSA 67.67, QED 0.23
Compound (SMILES): O=C(CCCCCCNC(=O)c1ncc(-c2ccccc2)o1)NO
InChIKey: YWUJXZMRSZVDMK-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using Boc-Lys (trifluoroacety1)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 331.37, ALogP 2.53, HBA 5, HBD 3, PSA 104.46, QED 0.37
Compound (SMILES): Nc1nccn1Cc1cn(-c2ccc(Cl)c(C(=O)C(F)F)c2)nn1
InChIKey: SSJLVEWXIPHBTF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Binding affinity to rat GluN2B receptor by FLIPR assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 352.73, ALogP 2.2, HBA 7, HBD 1, PSA 91.62, QED 0.71
Compound (SMILES): C[C@@H]1[C@H]2C[C@@H](C[C@H]1NC1=N/C(=C\c3ccc4ncsc4c3)C(=O)N1)C2(C)C
InChIKey: XCTYEZWILVGTGO-ONGFQANTSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 380.52, ALogP 3.78, HBA 5, HBD 2, PSA 66.38, QED 0.78
Compound (SMILES): OC[C@H]1O[C@H](Sc2cc(Cl)c(F)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3nccs3)nn2)[C@H]1O
InChIKey: QJQNWNOQNZZJCB-YNIRGQLTSA-N
Target: Galectin-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P47929
Assay: Binding affinity to human Galectin-7 assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 493.37, ALogP 2.62, HBA 10, HBD 3, PSA 113.52, QED 0.47
Compound (SMILES): CC(C)c1ccc(-c2cccc(S(=O)(=O)N3CCCC(c4cccc(OC(C)(C)C(=O)NS(=O)(=O)c5ccc(C(F)(F)F)cc5)c4)C3)c2)cc1
InChIKey: QQIAMXDPJRMMQZ-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of beta-catenin/BCL9 protein-protein interaction in Wnt-dependent human SW480 cells assessed as reduction in Axin2 expression level by qRT-PCR assay
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 728.86, ALogP 7.73, HBA 6, HBD 1, PSA 109.85, QED 0.18
Compound (SMILES): Cc1ccc(NC(=O)Nc2nc(-c3ccccc3)n(-c3ccc(Cl)cc3)n2)cc1S(N)(=O)=O
InChIKey: YUQHZNAHKJBTSY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) incubated for 45 mins by ELISA
Measurement: IC50 = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 482.95, ALogP 4.19, HBA 6, HBD 3, PSA 132, QED 0.39
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3c(CN4CCCC4)cc4ccccc43)CC2)CC1
InChIKey: NJWKUHYGAJDRKS-QUPDYRNUSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP expressed in CHO cells membrane assessed as increase in [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 407.65, ALogP 6.09, HBA 3, HBD 0, PSA 11.41, QED 0.59
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(Oc2ccc3[nH]c(COCC(=O)O)cc3c2)n1
InChIKey: NJWNFBXPGNZJDQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity JAK2 JH1 (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 41100 nM (pChEMBL 4.389999866485596)
Descriptors: MW 485.48, ALogP 1.72, HBA 10, HBD 5, PSA 208.43, QED 0.23
Compound (SMILES): CSc1ccc2nc(C)cc(Nc3ccc(N4CCCCC4)cc3)c2c1
InChIKey: BFMYYZVQNCGWPY-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Binding affinity to Mycobacterium tuberculosis InhA assessed as dissociation constant at 250 uM at 25 degreeC in presence of NADH by fluorescence spectroscopy
Measurement: Kd = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 363.53, ALogP 6, HBA 4, HBD 1, PSA 28.16, QED 0.58
Compound (SMILES): O=C(O)Cc1cc(Cl)cc(OCCC2(C3CCCC3)CCN(c3nc4ccc(Cl)cc4s3)CC2)c1
InChIKey: BOBDKNYKACMVAS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse PPARgamma (182 to 505 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 533.52, ALogP 7.48, HBA 5, HBD 1, PSA 62.66, QED 0.33
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NC(C)(C)C)Cc2ccc(C(=O)Nc3cc(-c4ccncc4)ccc3N)cc2)cc1
InChIKey: BGRYBJIQYBKCOQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Z-Lys(Ac)-AMC as substrate measured after 120 min by ascent Fluoroskan microplate reader analysis
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 578.72, ALogP 5.21, HBA 6, HBD 3, PSA 120.66, QED 0.23
Compound (SMILES): Cn1ncc2cc(/C=C3\N=C(NC45CC6CC(CC(C6)C4)C5)NC3=O)ccc21
InChIKey: FANUXQYVRUHAAH-LSCVHKIXSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 2222 nM (pChEMBL 5.650000095367432)
Descriptors: MW 375.48, ALogP 2.96, HBA 5, HBD 2, PSA 71.31, QED 0.79
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc4n3[C@H](c3ccc(Cl)cc3)CC4)nc12
InChIKey: RJTQBPCQZQSZFF-HNNXBMFYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Binding affinity to DYRK1B (unknown origin) assessed as dissociation constant by competitive binding assay
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 350.81, ALogP 3.71, HBA 5, HBD 1, PSA 72.28, QED 0.6
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3c(CNC(=O)c4cnco4)cc4ccccc43)CC2)CC1
InChIKey: DIDXXNQKOFBLNV-GRGXKFILSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP expressed in CHO cells membrane assessed as increase in [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 448.61, ALogP 5.41, HBA 5, HBD 1, PSA 63.3, QED 0.55
Compound (SMILES): O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C1\C(=O)Nc2ccc(F)cc21
InChIKey: RILZQDMICBCVCA-OWBHPGMISA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) by Eurofins kinase profiling assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.24, ALogP 4.35, HBA 4, HBD 2, PSA 70.56, QED 0.69
Compound (SMILES): COc1ccc(/C=C2\N=C(Nc3ccc(N4CCN(C)CC4)cc3)NC2=O)cc1O
InChIKey: FSEAAXKTTYQGAY-AQTBWJFISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 407.47, ALogP 2.09, HBA 7, HBD 3, PSA 89.43, QED 0.67
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: WQYUNADCLFWKGN-LPPOOGIUSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.47, ALogP 2.5, HBA 7, HBD 2, PSA 92.68, QED 0.5
Compound (SMILES): COc1cc(F)ccc1C1CCN([C@@H]2COC3(C2)CN(C(=O)C2COC2)C3)CC1
InChIKey: CVLILOSURWSRRI-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Activation of human cloned muscarinic M5 receptor expressed in CHO-K1 cells by Calcium flux assay relative to control
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 404.48, ALogP 2.03, HBA 5, HBD 0, PSA 51.24, QED 0.77
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(-c2nc3ccccc3o2)cc1.[I-]
InChIKey: AAZWCKOVTNLOOF-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes treated for 1 sec at holding potential of -70 mV by two electrode voltage-clamp assay
Measurement: IC50 = 72400 nM (pChEMBL 4.139999866485596)
Descriptors: MW 339.46, ALogP 4.75, HBA 3, HBD 0, PSA 35.26, QED 0.56
Compound (SMILES): COc1ccc2cc1COC/C=C/COCc1cccc(c1)-c1ccnc(n1)N2
InChIKey: NVVRIZGTMNCPSN-NSCUHMNNSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 389.46, ALogP 4.5, HBA 6, HBD 1, PSA 65.5, QED 0.62
Compound (SMILES): Cc1cc(C)n2c1C=C1C=C(CCC(=O)NCCCCCC(=O)NCCCc3c(CN(C)[C@H]4CCCc5cccnc54)ncc4ccccc34)C=[N+]1[B-]2(F)F
InChIKey: YQWZTRXJJFFMGW-KDXMTYKHSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to Nluc-CXCR4 (unknown origin) stably expressed in HEK293G cells using furimazine as substrate incubated for 2 hrs followed by substrate addition in presence of 1,4-bis((1,4,8,11-tetraazacyclotetradecan-1-yl)methyl)benzene by NanoBRET assay
Measurement: Ki = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 747.74
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=O)NS(=O)(=O)c3ccccc3Cl)C2)nc1
InChIKey: XFOOXOCSAXINFV-NSHDSACASA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 459.94, ALogP 0.65, HBA 7, HBD 3, PSA 151.56, QED 0.59
Compound (SMILES): C#CCOc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1
InChIKey: BUJWDBSVEVFQDP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Binding affinity to Nurr1-LBD (unknown origin) by Isothermal titration colorimetry
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 379.39, ALogP 4.01, HBA 3, HBD 2, PSA 75.63, QED 0.74
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: ITXQTOBRXFVFDQ-OKEDDIKYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using MOCAc-Pro-Leu-Gly-Leu-A2pr-(Dnp)-Ala-Arg-NH2 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based analysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 818.27, ALogP 1.51, HBA 9, HBD 6, PSA 247.06, QED 0.13
Compound (SMILES): COC12CC3CC(CC(NC4=N/C(=C\c5ccc6ncsc6c5)C(=O)N4)(C3)C1)C2
InChIKey: RJYLSCSDDDQEPD-ZWSORDCHSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 408.53, ALogP 3.45, HBA 6, HBD 2, PSA 75.61, QED 0.76
Compound (SMILES): CCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC3COC3)c21
InChIKey: JEHYKUKJJYNUCW-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human 6His-tagged recombinant STING R293Q mutant CTD (139 to 37 residues) expressed in Escherichia coli BL21 (DE3) incubated for 10 mins by FRET assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 426.48, ALogP 2.1, HBA 8, HBD 2, PSA 126.29, QED 0.57
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(NC(=O)[C@@H]5COCCN5)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: OXDQXRVWDYGAHX-SAVAPUMLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 532.69, ALogP 2.54, HBA 9, HBD 2, PSA 102.13, QED 0.52
Compound (SMILES): CCC(=O)N(CC(CC)N1CCC(c2ccccc2)CC1)c1ccccn1
InChIKey: PGTIFUTZJAGUST-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5-HT2B receptor (unknown origin) expressed in CHO cells assessed as inositol phosphate accumulation by AlphaLISA assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 365.52, ALogP 4.48, HBA 3, HBD 0, PSA 36.44, QED 0.73
Compound (SMILES): COc1cccc2c3c(oc12)CN(CCCCOc1ccc2c(c1)NC(=O)C2)CC3
InChIKey: UZOKZKSSRCUZTF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at Dopamine D2 receptor (unknown origin) expressed in HEK293T coexpressing beta-arrestin-2 assessed as increase in cAMP accumulation incubated for 5 mins by beta-arrestin recruitment based BRET assay
Measurement: EC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 406.48, ALogP 4.15, HBA 5, HBD 1, PSA 63.94, QED 0.6
Compound (SMILES): COc1ccc2sc3c([N+](=O)[O-])ccc(NCC[C@@H]4CCCN5CCCC[C@H]45)c3c(=O)c2c1
InChIKey: ZPTZOXPYMMOGAB-OXJNMPFZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 467.59, ALogP 5.4, HBA 7, HBD 1, PSA 84.71, QED 0.3
Compound (SMILES): Nc1nn(-c2ccccc2)nc1C(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: NRYKLRJVRBXJSZ-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin) assessed as release of fluorogenic AMC preincubated for 15 mins followed by addition of trypsin and substrate measured after 60 mins Spectra max microplate reader analysis
Measurement: IC50 = 6418 nM (pChEMBL 5.190000057220459)
Descriptors: MW 352.35, ALogP 0.9, HBA 7, HBD 4, PSA 135.16, QED 0.4
Compound (SMILES): C#Cc1c[n+](C)ccn1
InChIKey: FFUABMBEXGAHFH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 C102S/C153S/C287S triple mutant (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hrs by fluorescence based method
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 119.15, ALogP -0.11, HBA 1, HBD 0, PSA 16.77, QED 0.34
Compound (SMILES): COc1cc(Cn2ccc3cc(C(=O)NCC45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)ccc32)ccc1C(=O)NO
InChIKey: JJMWRKOHPNUEJN-CTZVOZSRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human HDAC6 using FAM-RHKK(Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 487.6, ALogP 4.76, HBA 5, HBD 3, PSA 92.59, QED 0.33
Compound (SMILES): Cc1cc(Cn2ccc3cc(C(=O)NCC45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)ccc32)ccc1C(=O)NO
InChIKey: ZCTKVIDJFYSUSK-GZVDNEBNSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human HDAC6 using FAM-RHKK(Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 471.6, ALogP 5.06, HBA 4, HBD 3, PSA 83.36, QED 0.35
Compound (SMILES): [2H]C([2H])([2H])CC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C([2H])([2H])[2H])n2)c1OC
InChIKey: FKCATCQHVCOBCX-WFGJKAKNSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 signal transduction pathway in human PBMC cells assessed as IL-2 induced p-STAT5 level
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 420.47, ALogP 3.57, HBA 8, HBD 2, PSA 111.03, QED 0.54
Compound (SMILES): CC(C)[C@H]1CCCN1c1cc(-c2ccco2)nnc1N
InChIKey: WCYMGNPKOMMLLN-GFCCVEGCSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXR alpha (unknown origin) by cellular reporter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 272.35, ALogP 2.94, HBA 5, HBD 1, PSA 68.18, QED 0.93
Compound (SMILES): O=C(O[C@H]1[C@H](OC(=O)c2cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c2)[C@H](OC(=O)c2cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c2)[C@@H](OC(=O)c2cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c2)[C@H](OC(=O)c2cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c2)[C@H]1OC(=O)c1cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c1)c1cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: POUVKZOIXCLAAG-IHTYRUMXSA-B
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human FXIIa
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 1957.56
Compound (SMILES): O=C1NC(NC(CO)C2CCCCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: BWORFRWIDWQHPL-NVNXTCNLSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 370.48, ALogP 2.65, HBA 6, HBD 3, PSA 86.61, QED 0.72
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CCN(CC#N)[C@@H](C)C3)n2)sn1
InChIKey: IYCVFSSCAPZAJP-ZDUSSCGKSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3B (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 2196 nM (pChEMBL 5.659999847412109)
Descriptors: MW 343.46, ALogP 2.33, HBA 8, HBD 1, PSA 80.97, QED 0.85
Compound (SMILES): Cc1cc(COc2ccc(C)c3c2CCC3)ccc1CCC(=O)O
InChIKey: SHZHZRUZFVLFPV-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to human RXRalpha LBD and measured for 180 sec by ITC analysis
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 324.42, ALogP 4.39, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): CCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2cc(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: RONKBVWJPIOCJX-WJOKGBTCSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 10.12 nM (pChEMBL 8)
Descriptors: MW 727.79, ALogP 6.8, HBA 10, HBD 2, PSA 113.85, QED 0.16
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccc(N(C)C)cc4)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: XLTSMXXGRIGBEL-LJQANCHMSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using kinetic substrate in presence of ATP by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.61, ALogP 3.47, HBA 10, HBD 2, PSA 140.73, QED 0.34
Compound (SMILES): CC(C)[C@H](NC(=O)c1nccs1)C(=O)Nc1nccs1
InChIKey: VFHNUYZOTZYFCC-QMMMGPOBSA-N
Target: Stress-70 protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P38646
Assay: Inhibition of HspA9 (unknown origin) by FP assay
Measurement: IC50 = 42600 nM (pChEMBL 4.369999885559082)
Descriptors: MW 310.4, ALogP 1.99, HBA 6, HBD 2, PSA 83.98, QED 0.88
Compound (SMILES): COc1ccccc1Nc1cc(Nc2cccc(C)n2)ncc1C(N)=O
InChIKey: GXLRNOIQEDNDKT-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human M07E cells assessed as reduction of IFN alpha stimulated STAT phosphorylation preincubated for 30 mins followed by IFN alpha stimulation and measured after 15 mins by flow cytometry method
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 349.39, ALogP 3.38, HBA 6, HBD 3, PSA 102.16, QED 0.63
Compound (SMILES): CN1CCC(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)CC1
InChIKey: MXIKVRCYCKFUND-ZSOIEALJSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 341.44, ALogP 1.81, HBA 6, HBD 2, PSA 69.62, QED 0.82
Compound (SMILES): O=C1NC(N[C@@H]2CCC[C@@H](O)C2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: RLTCEYSNDOXWKS-NLPBANIMSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 342.42, ALogP 2.02, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): O=C(NCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)c1ccc2c(ccn2Cc2ccc(C(=O)NO)c(Cl)c2)c1
InChIKey: SALUDWMRYYZYRA-DMHOEKEMSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human HDAC6 using FAM-RHKK(Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 492.02, ALogP 5.41, HBA 4, HBD 3, PSA 83.36, QED 0.32
Compound (SMILES): CCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(C(=O)NC)c(OC)c2)cn1
InChIKey: MXJMJNRCJKHFPP-UHFFFAOYSA-N
Target: AMPK alpha1/beta2/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Inhibition of AMPK alpha1/beta2/gamma1 (unknown origin) using SAMStide as substrate incubated for 45 to 60 mins in presence of 5'AMP and ATP by [33P]-gammaATP based Topcount scintillation counting analysis
Measurement: IC50 = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 405.46, ALogP 3.29, HBA 7, HBD 1, PSA 83.2, QED 0.53
Compound (SMILES): CCC1(CC)CC(OCCCN2CCN(c3cccc(C(F)(F)F)n3)CC2)(c2ccccn2)CCO1
InChIKey: WUGBPBCNJHXWRP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at SNAP-tagged human D3R receptor transfected in HEK293T cells coexpressing wild type Galpha-oA, venus-tagged Gbeta-1 (156 to 239 residues), venus-tagged Ggamma2 (1 to 155 residues) and Rluc8 fused masGRK3ct assessed as Galpha-oA activation using coelenterazine as substrate incubated for 40 mins in presence of quinpirole by BRET based GPA assay
Measurement: IC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 506.61, ALogP 5.29, HBA 6, HBD 0, PSA 50.72, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)Nc2ccc([Se][C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)cc1
InChIKey: UZICFNNDQYSEFG-ICUGJSFKSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 548.5
Compound (SMILES): O=C(Nc1cc(Cl)c(F)cc1C(=O)O)c1ccc(-c2ccnnc2)nn1
InChIKey: NTOKJZKVBWGDBU-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at mouse 6His-tagged recombinant STING CTD (144 to 378 residues) expressed in Escherichia coli BL21 (DE3) incubated for 10 mins by FRET assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 373.73, ALogP 2.68, HBA 6, HBD 2, PSA 117.96, QED 0.72
Compound (SMILES): CC(c1ccccc1)n1cc(-c2cc(F)cc3cn[nH]c23)c(=O)[nH]c1=O
InChIKey: ULHROYIQYNMMKI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET D1228V in human NCI-H1993 cells incubated for 4 hrs by HTRF assay
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 350.35, ALogP 2.83, HBA 4, HBD 2, PSA 83.54, QED 0.6
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CC6)n5)cc24)CCCCC3)C1
InChIKey: GWIFNRNAHQHJOF-FERBBOLQSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 2.41 nM (pChEMBL 8.619999885559082)
Descriptors: MW 442.57, ALogP 3.85, HBA 6, HBD 2, PSA 97.03, QED 0.6
Compound (SMILES): CC(C)C[C@H](COCc1ccc(F)cc1)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: LASLZTNNTZVYMJ-ZRRZKUONSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 452.56, ALogP 4.48, HBA 6, HBD 2, PSA 75.61, QED 0.49
Compound (SMILES): COC(=O)[C@@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)C(C)C
InChIKey: DCHAEDURAZJASA-ZDWRTJATSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 358.42, ALogP 1.91, HBA 7, HBD 2, PSA 92.68, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: NIQIGNHEHFIPGG-IIRVCBMXSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 351.4, ALogP -1.77, HBA 8, HBD 5, PSA 150.31, QED 0.43
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1.O
InChIKey: XHXFZZNHDVTMLI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase NLK (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBE8
Assay: Binding constant for full-length NLK
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 488.02, ALogP 3.31, HBA 9, HBD 3, PSA 106.51, QED 0.47
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC(=O)N(C)c3ccccc3)cc1)n2CCC(C)C
InChIKey: JIVUGVGICZGKIU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cell membrane incubated for 3 hrs by scintillation counter analysis
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 526.68, ALogP 6.79, HBA 5, HBD 0, PSA 67.67, QED 0.23
Compound (SMILES): O=C(CCCCCCNC(=O)c1ncc(-c2ccccc2)o1)NO
InChIKey: YWUJXZMRSZVDMK-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 using Boc-Lys (trifluoroacety1)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 331.37, ALogP 2.53, HBA 5, HBD 3, PSA 104.46, QED 0.37
Compound (SMILES): Nc1nccn1Cc1cn(-c2ccc(Cl)c(C(=O)C(F)F)c2)nn1
InChIKey: SSJLVEWXIPHBTF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 352.73, ALogP 2.2, HBA 7, HBD 1, PSA 91.62, QED 0.71
Compound (SMILES): C[C@@H]1[C@H]2C[C@@H](C[C@H]1NC1=N/C(=C\c3ccc4ncsc4c3)C(=O)N1)C2(C)C
InChIKey: XCTYEZWILVGTGO-ONGFQANTSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 380.52, ALogP 3.78, HBA 5, HBD 2, PSA 66.38, QED 0.78
Compound (SMILES): OC[C@H]1O[C@H](Sc2cc(Cl)c(F)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3nccs3)nn2)[C@H]1O
InChIKey: QJQNWNOQNZZJCB-YNIRGQLTSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to N-terminal human Galectin-8 assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 493.37, ALogP 2.62, HBA 10, HBD 3, PSA 113.52, QED 0.47
Compound (SMILES): CC(C)c1ccc(-c2cccc(S(=O)(=O)N3CCCC(c4cccc(OC(C)(C)C(=O)NS(=O)(=O)c5ccc(C(F)(F)F)cc5)c4)C3)c2)cc1
InChIKey: QQIAMXDPJRMMQZ-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of beta-catenin/BCL9 protein-protein interaction in Wnt-independent human A549 cells assessed as reduction in Axin2 expression level by qRT-PCR assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 728.86, ALogP 7.73, HBA 6, HBD 1, PSA 109.85, QED 0.18
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3c(CN4CCCC4)cc4ccccc43)CC2)CC1
InChIKey: NJWKUHYGAJDRKS-QUPDYRNUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in CHO cells membrane assessed as increase in [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 407.65, ALogP 6.09, HBA 3, HBD 0, PSA 11.41, QED 0.59
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NC(C)(C)C)Cc2ccc(C(=O)Nc3cc(-c4ccncc4)ccc3N)cc2)cc1
InChIKey: BGRYBJIQYBKCOQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using Z-Lys(Ac)-AMC as substrate measured after 5 min by ascent Fluoroskan microplate reader analysis
Measurement: IC50 = 117.4 nM (pChEMBL 6.929999828338623)
Descriptors: MW 578.72, ALogP 5.21, HBA 6, HBD 3, PSA 120.66, QED 0.23
Compound (SMILES): Cn1ncc2cc(/C=C3\N=C(NC45CC6CC(CC(C6)C4)C5)NC3=O)ccc21
InChIKey: FANUXQYVRUHAAH-LSCVHKIXSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 375.48, ALogP 2.96, HBA 5, HBD 2, PSA 71.31, QED 0.79