lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc4n3[C@H](c3ccc(Cl)cc3)CC4)nc12
InChIKey: RJTQBPCQZQSZFF-HNNXBMFYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Binding affinity to GSK3A (unknown origin) assessed as dissociation constant by competitive binding assay
Measurement: Kd = 74 nM (pChEMBL 7.130000114440918)
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: 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 = 30.4 nM (pChEMBL 7.519999980926514)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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 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 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 406.47, ALogP 2.5, HBA 7, HBD 2, PSA 92.68, QED 0.5
Compound (SMILES): COc1ccc2cc1COC/C=C/COCc1cccc(c1)-c1ccnc(n1)N2
InChIKey: NVVRIZGTMNCPSN-NSCUHMNNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 389.46, ALogP 4.5, HBA 6, HBD 1, PSA 65.5, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=O)NS(=O)(=O)c3ccccc3Cl)C2)nc1
InChIKey: XFOOXOCSAXINFV-NSHDSACASA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 308.6 nM (pChEMBL 6.510000228881836)
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: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibition of rat recombinant DHODH by colorimetric assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human MMP3 using MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide 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), 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 = 4350 nM (pChEMBL 5.360000133514404)
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: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at TLR4 in human PBMC cells assessed as reduction in IL-6 level measured after 20 hrs by AlphaLISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Agonist activity at 5-HT7 receptor (unknown origin) expressed in CHO cells assessed as inhibition of intracellular cAMP production measured after 45 mins by HTRF-based 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): Nc1nn(-c2ccccc2)nc1C(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: NRYKLRJVRBXJSZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (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 = 2.7 nM (pChEMBL 8.569999694824219)
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/C352S 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 = 59000 nM (pChEMBL 4.230000019073486)
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: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant full-length human HDAC7 using FAM-RHKK (trifluor-Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 7090 nM (pChEMBL 5.150000095367432)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant full-length human HDAC7 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): CC(C)[C@H]1CCCN1c1cc(-c2ccco2)nnc1N
InChIKey: WCYMGNPKOMMLLN-GFCCVEGCSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXR beta (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=C1NC(NC(CO)C2CCCCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: BWORFRWIDWQHPL-NVNXTCNLSA-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 370.48, ALogP 2.65, HBA 6, HBD 3, PSA 86.61, QED 0.72
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: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 173.7 nM (pChEMBL 6.760000228881836)
Descriptors: MW 727.79, ALogP 6.8, HBA 10, HBD 2, PSA 113.85, QED 0.16
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 blood assessed as reduction of IL-2 stimulated STAT phosphorylation preincubated for 30 mins followed by IL-2 stimulation and measured after 15 mins by flow cytometry method
Measurement: IC50 = 994 nM (pChEMBL 6)
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 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 = 511 nM (pChEMBL 6.289999961853027)
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 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 = 13 nM (pChEMBL 7.889999866485596)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant full-length human HDAC7 using FAM-RHKK (trifluor-Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin) using poly (Glu,Tyr) as substrate incubated for 45 to 60 mins in presence of ATP by [33P]-gammaATP based Topcount scintillation counting analysis
Measurement: IC50 = 128.5 nM (pChEMBL 6.889999866485596)
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: EC50 = 566 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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
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 STING in mouse RAW-Lucia ISG cells incubated for 24 hrs in presence of PMA by luciferase reporter assay
Measurement: EC50 = 35270 nM (pChEMBL 4.449999809265137)
Descriptors: MW 373.73, ALogP 2.68, HBA 6, HBD 2, PSA 117.96, QED 0.72
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 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 = 76 nM (pChEMBL 7.119999885559082)
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 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 = 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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
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: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding constant for full-length p38-alpha
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 488.02, ALogP 3.31, HBA 9, HBD 3, PSA 106.51, QED 0.47
Compound (SMILES): O=C(CCCCCCNC(=O)c1ncc(-c2ccccc2)o1)NO
InChIKey: YWUJXZMRSZVDMK-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7 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): 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 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 = 2 nM (pChEMBL 8.699999809265137)
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-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to N-terminal human Galectin-9 assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
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 RKO 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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOP expressed in CHO cells membrane assessed as increase in [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 934 nM (pChEMBL 6.03000020980835)
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 15 min by ascent Fluoroskan microplate reader analysis
Measurement: IC50 = 106.4 nM (pChEMBL 6.96999979019165)
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 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 = 71 nM (pChEMBL 7.150000095367432)
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: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity to GSK3B (unknown origin) assessed as dissociation constant by competitive binding assay
Measurement: Kd = 39 nM (pChEMBL 7.409999847412109)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOP expressed in CHO cells membrane assessed as increase in [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 2840 nM (pChEMBL 5.550000190734863)
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 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha (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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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 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 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 406.47, ALogP 2.5, HBA 7, HBD 2, PSA 92.68, QED 0.5
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 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 > 100000 nM (pChEMBL 4)
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 tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at mouse STING in mouse RAW-Lucia ISG cells incubated for 24 hrs in presence of PMA by luciferase reporter assay
Measurement: EC50 = 5220 nM (pChEMBL 5.28000020980835)
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: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at TLR4 in human Whole blood cell assessed as reduction in IL-6 level measured after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at alpha1A receptor (unknown origin) expressed in HEK 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): Nc1nn(-c2ccccc2)nc1C(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: NRYKLRJVRBXJSZ-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (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 = 751 nM (pChEMBL 6.119999885559082)
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 (unknown origin) using Boc-Lys(TFA)-AMC as substrate and 100 nM HDAC8 preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
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: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant full-length human HDAC8 using FAM-RHKK(Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 8440 nM (pChEMBL 5.070000171661377)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant full-length human HDAC8 using FAM-RHKK(Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 471.6, ALogP 5.06, HBA 4, HBD 3, PSA 83.36, QED 0.35
Compound (SMILES): O=C1NC(NC(CO)C2CCCCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: BWORFRWIDWQHPL-NVNXTCNLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 370.48, ALogP 2.65, HBA 6, HBD 3, PSA 86.61, QED 0.72
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: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of ZAK (unknown origin) using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 71.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 727.79, ALogP 6.8, HBA 10, HBD 2, PSA 113.85, QED 0.16
Compound (SMILES): CN1CCC(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)CC1
InChIKey: MXIKVRCYCKFUND-ZSOIEALJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 667 nM (pChEMBL 6.179999828338623)
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 tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant full-length human HDAC8 using FAM-RHKK(Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
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: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of human LynA using poly (Glu,Tyr) as substrate incubated for 45 to 60 mins in presence of ATP by [33P]-gammaATP based Topcount scintillation counting analysis
Measurement: IC50 = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 405.46, ALogP 3.29, HBA 7, HBD 1, PSA 83.2, QED 0.53
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 STING in STING knockout human THP1-Blue ISG cells incubated for 24 hrs in presence of PMA by luciferase reporter assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.73, ALogP 2.68, HBA 6, HBD 2, PSA 117.96, QED 0.72
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 tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
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 tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 358.42, ALogP 1.91, HBA 7, HBD 2, PSA 92.68, QED 0.64
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1.O
InChIKey: XHXFZZNHDVTMLI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Binding constant for full-length p38-beta
Measurement: Kd = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 488.02, ALogP 3.31, HBA 9, HBD 3, PSA 106.51, QED 0.47
Compound (SMILES): O=C(CCCCCCNC(=O)c1ncc(-c2ccccc2)o1)NO
InChIKey: YWUJXZMRSZVDMK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 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 = 281.32 nM (pChEMBL 6.550000190734863)
Descriptors: MW 331.37, ALogP 2.53, HBA 5, HBD 3, PSA 104.46, QED 0.37
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 tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to C-terminal human Galectin-9 assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 23000 nM (pChEMBL 4.639999866485596)
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 HEK293 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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOP expressed in CHO cells membrane assessed as increase in [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 30 min by ascent Fluoroskan microplate reader analysis
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
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 tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
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: Serine/threonine-protein kinase LATS2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRM7
Assay: Binding affinity to LATS2 (unknown origin) assessed as dissociation constant by competitive binding assay
Measurement: Kd = 460 nM (pChEMBL 6.340000152587891)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOP expressed in CHO cells membrane assessed as increase in [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 1624 nM (pChEMBL 5.789999961853027)
Descriptors: MW 448.61, ALogP 5.41, HBA 5, HBD 1, PSA 63.3, QED 0.55
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
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 tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 406.47, ALogP 2.5, HBA 7, HBD 2, PSA 92.68, QED 0.5
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: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 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 = 1300 nM (pChEMBL 5.889999866485596)
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 tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
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 STING in STING knockout human THP1-Blue ISG cells incubated for 24 hrs in presence of PMA by luciferase reporter assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
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: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in human Whole blood cell expressed in Drosophila S2 expression system assessed as reduction in IL-6 level measured after 30 mins
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
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: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at alpha2A receptor (unknown origin) expressed in HEK 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): Nc1nn(-c2ccccc2)nc1C(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: NRYKLRJVRBXJSZ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (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 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 352.35, ALogP 0.9, HBA 7, HBD 4, PSA 135.16, QED 0.4
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant full-length human HDAC9 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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant full-length human HDAC9 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): O=C1NC(NC(CO)C2CCCCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: BWORFRWIDWQHPL-NVNXTCNLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1376 nM (pChEMBL 5.860000133514404)
Descriptors: MW 370.48, ALogP 2.65, HBA 6, HBD 3, PSA 86.61, QED 0.72
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: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 727.79, ALogP 6.8, HBA 10, HBD 2, PSA 113.85, QED 0.16
Compound (SMILES): CN1CCC(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)CC1
InChIKey: MXIKVRCYCKFUND-ZSOIEALJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 7827 nM (pChEMBL 5.110000133514404)
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 tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant full-length human HDAC9 using FAM-RHKK (trifluor-Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 4530 nM (pChEMBL 5.340000152587891)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGFbetaR2 (unknown origin) autophosphorylation incubated for 45 to 60 mins in presence of ATP by [33P]-gammaATP based Topcount scintillation counting analysis
Measurement: IC50 = 1363 nM (pChEMBL 5.869999885559082)
Descriptors: MW 405.46, ALogP 3.29, HBA 7, HBD 1, PSA 83.2, QED 0.53
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 tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1413 nM (pChEMBL 5.849999904632568)
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 tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 358.42, ALogP 1.91, HBA 7, HBD 2, PSA 92.68, QED 0.64
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1.O
InChIKey: XHXFZZNHDVTMLI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Binding constant for full-length p38-gamma
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): O=C(CCCCCCNC(=O)c1ncc(-c2ccccc2)o1)NO
InChIKey: YWUJXZMRSZVDMK-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 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): 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 tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
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-1 (SINGLE PROTEIN), Mus musculus
UniProt: P16045
Assay: Binding affinity to mouse Galectin-1 assessed as dissociation constant incubated for 30 mins in the presence of TDGA probe by fluorescence polarization assay
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 493.37, ALogP 2.62, HBA 10, HBD 3, PSA 113.52, QED 0.47
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 60 min by ascent Fluoroskan microplate reader analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
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 tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
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: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Binding affinity to VPS34 (unknown origin) assessed as dissociation constant by competitive binding assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 350.81, ALogP 3.71, HBA 5, HBD 1, PSA 72.28, QED 0.6
Compound (SMILES): COc1ccc(/C=C2\N=C(Nc3ccc(N4CCN(C)CC4)cc3)NC2=O)cc1O
InChIKey: FSEAAXKTTYQGAY-AQTBWJFISA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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 tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 8379 nM (pChEMBL 5.079999923706055)
Descriptors: MW 406.47, ALogP 2.5, HBA 7, HBD 2, PSA 92.68, QED 0.5
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 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 > 100000 nM (pChEMBL 4)
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 tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 408.53, ALogP 3.45, HBA 6, HBD 2, PSA 75.61, QED 0.76
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(NC(=O)[C@@H]5COCCN5)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: OXDQXRVWDYGAHX-SAVAPUMLSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in human Whole blood cell assessed as reduction in IFN-alpha level measured after 30 mins
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 532.69, ALogP 2.54, HBA 9, HBD 2, PSA 102.13, QED 0.52