lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cccnc4n3)cc2)cc1
InChIKey: LSAGJZYEJDPFKI-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Competitive inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate preincubated for 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 5.59 nM (pChEMBL 8.25)
Descriptors: MW 483.53, ALogP 3.53, HBA 7, HBD 3, PSA 121.37, QED 0.4
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3cnn(CC#Cc4ccc(F)cc4)c3)[nH]c2c1=O
InChIKey: QRQZJJCCEPTKEY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 392.39, ALogP 1.88, HBA 6, HBD 2, PSA 101.36, QED 0.52
Compound (SMILES): Cc1cncc(Cc2cc(-c3ccccc3)no2)c1
InChIKey: VFHIZDXRXFCKHF-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15393
Assay: Inhibition of rat CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 250.3, ALogP 3.64, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): Oc1c(C(Nc2cccnc2)c2ccccc2)cc(Cl)c2cccnc12
InChIKey: LUFVWZDWWYJCDI-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant full length Clostridium botulinum Hall BoNT/A light chain using SNAP-25 peptide (187 to 203 residues) as substrate after 5 mins by HPLC analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 361.83, ALogP 5.19, HBA 4, HBD 2, PSA 58.04, QED 0.52
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@@H]2c3cccc(N4CCCCC4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1
InChIKey: HZGZUJYMQAUNPK-AVWDPNAHSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 630.08, ALogP 4.92, HBA 8, HBD 2, PSA 133.55, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cc(OC)cc(OC)c4)ccc2C)C3)ccc1C
InChIKey: CWWCPBDMHMAVQU-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full-length recombinant human His-tagged BMX expressed in baculovirus expression system using Poly(4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 1147 nM (pChEMBL 5.940000057220459)
Descriptors: MW 607.67, ALogP 5.81, HBA 8, HBD 3, PSA 138.02, QED 0.2
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: QPTLNEZUBQIIOA-MBEDZMRZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 794.7, ALogP 1.25, HBA 6, HBD 7, PSA 212.6, QED 0.05
Compound (SMILES): COc1cccc(Nc2cc(-c3cccc(OC)c3)nc3c2/C(=N/C#N)NCC3)c1
InChIKey: FEGVPANZWXSUTP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 399.45, ALogP 3.88, HBA 6, HBD 2, PSA 91.56, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccn3nc(C#N)cc3c2)CC1
InChIKey: ZJQAMIJDWJOQRB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human Dopamine D1 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 405.5, ALogP 3.2, HBA 7, HBD 0, PSA 66.03, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: RVEIEULWMVBMRD-VOOUCTBASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK293 cells after 40 mins by gamma counting method
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1511.76
Compound (SMILES): COc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)c(OC)n1
InChIKey: JBRGOJOHEISXNB-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Allosteric activation of human AMPK alpha1/beta1/gamma1 by TR-FRET assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 332.74, ALogP 3.6, HBA 4, HBD 2, PSA 84.44, QED 0.76
Compound (SMILES): CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(Br)ccc2c1=O
InChIKey: YABZBQNCINWTDV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 purified from Caco2 cells pre-incubated for 15 mins before Gly-Pro-pNA substrate addition and measured after 60 mins
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 385.31, ALogP 4.55, HBA 3, HBD 1, PSA 48.02, QED 0.72
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(c4ccncc4)CC3)cc2)[C@@H](N(C)C)C1
InChIKey: URZVOKCOMSXARX-PXJZQJOASA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by assay explorer integrated LanthaScreen TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 473.64, ALogP 4.39, HBA 5, HBD 0, PSA 25.85, QED 0.53
Compound (SMILES): O=C(O)CCCc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1ccccc1
InChIKey: ODYYKZDXDKTSNE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 1198 nM (pChEMBL 5.920000076293945)
Descriptors: MW 411.4, ALogP 4.3, HBA 4, HBD 1, PSA 76.37, QED 0.66
Compound (SMILES): CC1(C)Cc2c(sc(NC(=S)NC(=O)C3CCCCC3)c2C(=O)O)CO1
InChIKey: LDGJOEWUFPZGEL-UHFFFAOYSA-N
Target: Ras-related protein Rab-7a (SINGLE PROTEIN), Homo sapiens
UniProt: P51149
Assay: Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged Rab7 GTPase (unknown origin) expressed in Escherichia coli BL21(DE3) in EDTA buffer after 2 hrs by flow cytometry
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 396.53, ALogP 3.69, HBA 5, HBD 3, PSA 87.66, QED 0.68
Compound (SMILES): COC(=O)[C@@H]1C[C@H](CC(C)C)N(C(=O)c2ccccn2)[C@@]12C(=O)Nc1cccc(F)c12
InChIKey: KTXSQNVBJSKSGH-NPGVVQFXSA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of full length recombinant human N-terminal His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 425.46, ALogP 3.12, HBA 5, HBD 1, PSA 88.6, QED 0.76
Compound (SMILES): CNC(=O)N1N=C(c2ccc(N3C[C@H]4CC[C@@H](C3)O4)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C
InChIKey: MIWPZTVXSMURFJ-ORYQWCPZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (67 to 152 residues) expressed in Escherichia coli preincubated for 10 mins followed by acetylated histone H4 addition after overnight by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 464.57, ALogP 3.41, HBA 6, HBD 1, PSA 75.63, QED 0.75
Compound (SMILES): Cc1cc(C)cc(-c2nc(NC3CCCC3)c3ncn([C@@H]4O[C@H](Cn5nc(C)cc5C)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: JTOBORUICCTILQ-WBMMKZCBSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs
Measurement: Ki = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 517.63, ALogP 3.6, HBA 10, HBD 3, PSA 123.14, QED 0.35
Compound (SMILES): CCNCCCn1c2c(c3ccc(Cl)cc3c1=O)C(=O)c1cc(OC)cnc1-2
InChIKey: QJEVDGDCTHQUOS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using 5'-[32P]-labeled single stranded DNA containing a 3'-phosphotyrosine as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 397.86, ALogP 3.27, HBA 6, HBD 1, PSA 73.22, QED 0.51
Compound (SMILES): CCN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(-c5cccc(OC)c5F)c(F)cc34)cc2)CC1
InChIKey: VBAHLELLGLWKHM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA based spectrophotometric analysis
Measurement: IC50 = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 491.54, ALogP 4.91, HBA 5, HBD 2, PSA 73.49, QED 0.4
Compound (SMILES): C[C@@H]1Cc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cc(C4CC4)on3)c2)CN1
InChIKey: GRPZKRAJKSCZOO-CYBMUJFWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse Ba/F3 cells
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 430.47, ALogP 4.2, HBA 8, HBD 2, PSA 107.1, QED 0.5
Compound (SMILES): COc1cccc(CNC(=O)c2cnn3cc(C)cnc23)c1
InChIKey: AKVFOYFUVUJANO-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition after 60 mins by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.33, ALogP 1.98, HBA 5, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): CCNC(=O)c1cc(F)c(-c2cc3nnn(C4CCN(C(=O)OC(C)C)CC4)c3cn2)cc1F
InChIKey: QZABTGQGTRSJPG-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells assessed as stimulation of cAMP level measured after 30 mins by HTRF assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 472.5, ALogP 3.7, HBA 7, HBD 1, PSA 102.24, QED 0.61
Compound (SMILES): COc1ccc(CCc2nc3c(C)c(-c4c(C)noc4C)c(C)cc3n2CCN2CCOCC2)cc1
InChIKey: FTOHXUPHICJSCR-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to recombinant CBP bromodomain (unknown origin) by isothermal titration calorimetry
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 488.63, ALogP 5.05, HBA 7, HBD 0, PSA 65.55, QED 0.35
Compound (SMILES): Cc1ncc(C(=O)Nc2ccc(-c3cccc(OC4CC4)c3)cn2)cn1
InChIKey: OLVXYGUVIQVQKG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.39, ALogP 3.64, HBA 5, HBD 1, PSA 77, QED 0.76
Compound (SMILES): CC(C)Oc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)cc1
InChIKey: ZQKOWVMSUCJGDZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine receptor A3 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.41, ALogP 2.92, HBA 7, HBD 1, PSA 87.44, QED 0.6
Compound (SMILES): N#Cc1ccc(-c2ncc(C(=O)N3CCN(C(=O)c4ccc(Cl)cc4)C(c4ccc(Cl)cc4)C3)o2)cc1
InChIKey: OUMZDQFUSZXJND-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full-length human recombinant His6-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 531.4, ALogP 5.86, HBA 5, HBD 0, PSA 90.44, QED 0.33
Compound (SMILES): NC(CO)(CO)CO.O=C(O)CCn1c(=O)oc2cc(OCC3CC3)c(Cl)cc21
InChIKey: LQMKOFNWMWJWPV-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human KMO expressed in HEK293 cells using kynurenine as substrate measured after 20 hrs by LC-MS/MS analysis
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 311.72, ALogP 2.51, HBA 5, HBD 1, PSA 81.67, QED 0.89
Compound (SMILES): Cc1ccc(C(=O)NO)cc1NCc1c(Cl)cccc1Cl
InChIKey: JHNMFIRIZJWVPG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expressed in Escherichia coli BL21(DE3) using fluor de Lys(R) as substrate after 90 mins by fluorimetric analysis
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 325.19, ALogP 4.03, HBA 3, HBD 3, PSA 61.36, QED 0.59
Compound (SMILES): Cc1ccccc1NC(=O)c1cc(C(C)C)on1
InChIKey: OHOHSIIKZXEKCJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: Stabilization of human SMN protein expressed in HEK293 cells expressing SMN2 promoter after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 244.29, ALogP 3.36, HBA 3, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](NC(=O)CCCC(=O)O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)C[C@H]1CC
InChIKey: FEJKBVBBVMCTRB-MOXANIFJSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant full length human CETP expressed in CHO cells assessed as reduction in BODIPY-CE transfer measured after 1 to 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 869.12, ALogP 11.98, HBA 6, HBD 2, PSA 122.24, QED 0.19
Compound (SMILES): CCc1ccc(OCC(=O)N(CC)Cc2cccs2)cc1
InChIKey: ALZFOWMRYFCKKN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 303.43, ALogP 3.74, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CC(=O)N(c2cncc(C#N)c2)C3)ccc2c1COC2=O
InChIKey: HKZDGSKUZVILNC-QFIPXVFZSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in HEK293 cells after 30 mins by thallium flux assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 446.51, ALogP 2.48, HBA 7, HBD 1, PSA 106.76, QED 0.72
Compound (SMILES): NC(=O)c1ccc(-c2ccncc2/C=C/C(=O)Nc2ccc(CN3CCOCC3)cc2)s1
InChIKey: CKYHGLQQZNNTMG-FPYGCLRLSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to full length N terminal GST-tagged human CDK8 (1 to 464 end residues) /CycC ( 1 to 283 end residues) expressed in baculovirus expression system after 60 min by TR-FRET assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 448.55, ALogP 3.39, HBA 6, HBD 2, PSA 97.55, QED 0.54
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cccc(Br)c4)cc3)c12
InChIKey: KWVWCPSQTVPVMM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.29, ALogP 5.34, HBA 3, HBD 3, PSA 82.7, QED 0.42
Compound (SMILES): COc1ccc(/C=C/C(=O)OCC2CCN(Cc3ccc(Cl)cc3)CC2)cc1O
InChIKey: XZQVVLSZWBJIFW-WEVVVXLNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate pretreated for 10 mins followed by substrate addition measured at 12 secs interval for 5 mins by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.92, ALogP 4.52, HBA 5, HBD 1, PSA 59, QED 0.53
Compound (SMILES): CC[C@@H](CO)NC(=O)c1cccc(-c2cnc3ccc(N[C@H](CC)CO)nn23)c1
InChIKey: KCXBBJNHGRCSQQ-SJORKVTESA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 2.08, HBA 7, HBD 4, PSA 111.78, QED 0.44
Compound (SMILES): CCNc1nc(NCc2ccccc2)c2ccccc2n1
InChIKey: MWOWSIYESYQDJH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 278.36, ALogP 3.67, HBA 4, HBD 2, PSA 49.84, QED 0.75
Compound (SMILES): CCc1ccc(/C=C2\SC(=O)N(CCCCCCNC(C)=O)C2=O)cc1
InChIKey: KJYUBGGXJQCFFO-JXAWBTAJSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Binding affinity to recombinant full-length N-terminal hexahistidine-tagged c-Myc (353 to 437 residues) bHLH-ZIP domain (unknown origin) expressed in Escherichia coli BL21 DE3 (pLysS) by fluorescence polarization assay
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 374.51, ALogP 3.98, HBA 4, HBD 1, PSA 66.48, QED 0.52
Compound (SMILES): COc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1
InChIKey: HTNKXRHQVGPWRO-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.29, ALogP 2.89, HBA 4, HBD 1, PSA 55.21, QED 0.61
Compound (SMILES): O=C1C/C(=N\Nc2nc(-c3cccc(O)c3)cs2)c2ccccc21
InChIKey: IJUOIRMCCFIGCW-HMMYKYKNSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to human IDO1 by SPR assay
Measurement: Kd = 9828 nM (pChEMBL 5.010000228881836)
Descriptors: MW 335.39, ALogP 3.92, HBA 6, HBD 2, PSA 74.58, QED 0.71
Compound (SMILES): Oc1cccc(-c2n[nH]c(NCc3c(F)cccc3Cl)n2)c1
InChIKey: AAAVVDAKZZKRGS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human N-terminal His-tagged p38alpha expressed in Escherichia coli BL21 DE3 using Ser/Thr-15 peptide as substrate after 60 mins by Z'-LYTE assay
Measurement: IC50 = 9221 nM (pChEMBL 5.039999961853027)
Descriptors: MW 318.74, ALogP 3.58, HBA 4, HBD 3, PSA 73.83, QED 0.69
Compound (SMILES): C[C@@H](c1ccc(OC(F)F)cc1)N1CC[C@](CC(C)(C)O)(c2ccc(F)cc2)OC1=O
InChIKey: VGTLLAPCHJIKDZ-WNSKOXEYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cell microsomes using [3H]cortisone as substrate preincubated with substrate for 10 mins followed by enzyme addition measured after 90 mins by microbeta scintillation proximity assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 437.46, ALogP 5.39, HBA 4, HBD 1, PSA 59, QED 0.63
Compound (SMILES): CCCCCNC(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)c1nnnn1Cc1ccc(OCc2ccccc2Br)cc1
InChIKey: BFKBNEAKERECKC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of 5'--FAM-LTFEHYWAQLTS peptide binding to N-terminal domain human MDM2 (1 to 118 residues) expressed in Escherichia coli BL21(DE3) measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 637.97, ALogP 6.77, HBA 7, HBD 3, PSA 117.95, QED 0.12
Compound (SMILES): COc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)cc1
InChIKey: VOZKOZDGZYERDM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine receptor A3 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.35, ALogP 2.14, HBA 7, HBD 1, PSA 87.44, QED 0.62
Compound (SMILES): Cn1ccc(CNC(=O)c2cc([C@@H]3CCNC[C@H]3COc3ccc4c(c3)OCO4)ccc2F)n1
InChIKey: HDCYRUYOTFECSQ-PXNSSMCTSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 S670A mutant after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 466.51, ALogP 2.99, HBA 7, HBD 2, PSA 86.64, QED 0.56
Compound (SMILES): NS(=O)(=O)Oc1ccc2cc(-c3ccc(NC(=O)c4ccccc4)cc3)c(=O)oc2c1
InChIKey: FYKPBOSFXVJPFN-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placenta steroid sulfatase using p-nitrophenyl sulfate as substrate after 15 mins
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 436.45, ALogP 3.29, HBA 6, HBD 2, PSA 128.7, QED 0.46
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3nccc4sccc34)CC1)CCCC2
InChIKey: GZMFCBBYSYSGOZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 409.56, ALogP 2.86, HBA 7, HBD 0, PSA 54.26, QED 0.66
Compound (SMILES): Cc1ccc(C(c2ccc(C)cc2)(c2ccc(C(=O)NCCN)[nH]2)c2ccc(C(=O)NCCN)[nH]2)cc1.Cl.Cl
InChIKey: NRGDTPPMVPIWFN-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22459
Assay: Inhibition of Kv1.4 (unknown origin) expressed in HEK293 cells by whole cell patch clamp Qpatch method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 498.63, ALogP 2.72, HBA 4, HBD 6, PSA 141.82, QED 0.2
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccc(F)c(F)c3)cc2O)n1
InChIKey: YXHFYWFEFKHGGF-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and in absence of EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 323.28, ALogP 2.68, HBA 6, HBD 2, PSA 88.24, QED 0.77
Compound (SMILES): Cc1ccc2nc(-c3ccc4ccccc4c3)c(NCc3ccccc3)n2c1
InChIKey: BQKJEGPNOWKTSQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 363.46, ALogP 6.08, HBA 3, HBD 1, PSA 29.33, QED 0.42
Compound (SMILES): O=Cc1cnn2ccc(OCCCCN3CCN(c4ccc(O)c5c4OCC(=O)N5)CC3)cc12
InChIKey: QUUFDJZHDLIECK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 465.51, ALogP 2.16, HBA 9, HBD 2, PSA 108.64, QED 0.3
Compound (SMILES): C#CCSc1nc(NNC(N)=S)c(C#N)c(-c2ccc(C(C)C)cc2)n1
InChIKey: FGLBJQIZVOVYGZ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 382.52, ALogP 3.02, HBA 6, HBD 3, PSA 99.65, QED 0.23
Compound (SMILES): Cc1cc(O)ccc1-c1ccc(C#N)n1C
InChIKey: NOUSIANUWXKIJJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human androgen receptor expressed in African green monkey COS cells after 3.5 hrs by scintillation and luminescene counting
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 212.25, ALogP 2.58, HBA 3, HBD 1, PSA 48.95, QED 0.79
Compound (SMILES): CCC(N[C@H](C(=O)NO)[C@@H](C)O)c1ccc(C#Cc2ccccc2)cc1
InChIKey: XPDOIAOHUJTRFS-XGNLNOIOSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of LpxC in Pseudomonas aeruginosa isolate 44 ATCC 27853
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 352.43, ALogP 2.38, HBA 4, HBD 4, PSA 81.59, QED 0.37
Compound (SMILES): Cc1cc(=O)oc2c(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc12
InChIKey: SDFJSIYMSAJZCF-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 562.49, ALogP 3.45, HBA 12, HBD 0, PSA 203.23, QED 0.13
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2cn(nn2)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)O
InChIKey: QSQGOYKCIVYMEN-KHVHFHLBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at EYFP-fused human MC3R expressed in HEK293 cells after 16 to 20 hrs by CRE-driven reporter assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1026.19
Compound (SMILES): Cc1ncc(F)cc1NC(=O)C[C@H](C(=O)N[C@@H]1C(=O)N2CCCN2C(=O)c2ccccc21)C1CC1
InChIKey: GKTAYIJTGDTNMJ-UGKGYDQZSA-N
Target: Signal peptide peptidase-like 2A (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJF9
Assay: Inhibition of mouse SPPL2a in A20 cells assessed as CD74/p8 accumulation by flow cytometry
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 479.51, ALogP 2.34, HBA 5, HBD 2, PSA 111.71, QED 0.66
Compound (SMILES): O=C1NCc2cc(Nc3ncnc4[nH]cnc34)ccc21
InChIKey: ZVKNCTZBEXAHCH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: MNK Biochemical Enzymatic Assay: Compounds are screened for MNK inhibition using the ADP-Glo kinase assay kit (Promega, catalogue No. V9101). All kinase reactions are performed in Reaction Buffer E (15 mM HEPES pH7.4, 20 mM NaCl, 1 mM EGTA, 10 mM MgCl2, 0.1 mg/ml BGG, and 0.02% Tween-20). Final MNK1 reactions contained 10 nM recombinant MNK1 (Life Technologies, PR9138A), 100 μM MNK substrate peptide Ac-TATKSGSTTKNR-NH2 (amino acid sequence shown SEQ ID NO: 1) (American Peptide Company), 300 μM ATP, and varying concentrations of the inhibitory compound of interest. Final MNK2 reactions contained 3 nM recombinant MNK2 (Life Technologies, PV5607), 50 μM MNK substrate peptide Ac-TATKSGSTTKNR-NH2 (amino acid sequence shown SEQ ID NO: 1) (American Peptide Company), 10 μM ATP, and varying concentrations of the inhibitory compound of interest. Final DMSO concentration in each reaction is 1%.Kinase reactions are carried out in 96-well half-area white flat-bottom polystyrene plates in a final volume of 25 μl. MNK1/2 enzymes are pre-incubated with compound and peptide substrate for 5 minutes prior to the addition of ATP. After the addition of ATP, kinase reactions are incubated at room temperature for 40 minutes. Reactions are subsequently stopped by the addition of 25 μl of ADP-Glo Reagent and incubating for an additional 40 minutes. The final luminescent signal used for kinase activity readout is produced by the addition of 45 μl of Kinase Detection Reagent (ADP-Glo kit, Promega) and incubating for 40 minutes. The luminescent signal is detected using a Victor 2 multilabel counter (Perkin Elmer) and the concentration of compound necessary to achieve inhibition of enzyme activity by 50% (IC50) is calculated using signals from an 8-point compound dilution series.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 266.26, ALogP 1.34, HBA 5, HBD 3, PSA 95.59, QED 0.65
Compound (SMILES): O=P(O)(O)C(F)(c1ccc(-c2cccc(Cc3cc(Cl)c(Cl)cc3Cl)c2F)cc1)S(=O)(=O)N1CCOCC1
InChIKey: WGLNSQXDSIOHHO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectrophotometric analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 626.83, ALogP 5.96, HBA 4, HBD 2, PSA 104.14, QED 0.25
Compound (SMILES): Cc1ccc(C(CNC(=O)c2oc3ccc(F)cc3c2C)N2CCCC2)o1
InChIKey: CGCQBANTIRNFJI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 370.42, ALogP 4.35, HBA 4, HBD 1, PSA 58.62, QED 0.73
Compound (SMILES): COc1ccc(Nc2nc(-c3ccccc3)nc3ncccc23)cc1
InChIKey: NNIBESKDQBFDGM-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as potentiation of irinotecan-induced decrease in cell viability after 72 hrs by MTT assay
Measurement: EC50 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 328.38, ALogP 4.44, HBA 5, HBD 1, PSA 59.93, QED 0.6
Compound (SMILES): O=C(Nn1c(-c2ccccc2)nc2ccccc2c1=O)c1ccc(Br)cc1
InChIKey: AJXVFQLQMBHGDA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR preincubated for 5 mins with substrate followed by ATP addition measured after 30 mins by HTRF method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 420.27, ALogP 4.21, HBA 4, HBD 1, PSA 63.99, QED 0.54
Compound (SMILES): CCN(CC)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(OCc2ccccc2)cc1
InChIKey: UCJVLBDAUNPSKQ-NCELDCMTSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to NM23-H2 (unknown origin) by SPR analysis
Measurement: Kd = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 526.66, ALogP 6.2, HBA 6, HBD 1, PSA 59.39, QED 0.24
Compound (SMILES): Cc1nn(-c2ccccn2)c2cc(-c3ccc(CCC(=O)O)cc3C#N)ccc12
InChIKey: MGYZIZGWTUDWLJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium level after 5 mins by FLUO-4-AM dye-based FLIPR assay
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 382.42, ALogP 4.28, HBA 5, HBD 1, PSA 91.8, QED 0.56
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(Br)c3)CC2)nc2ccsc12
InChIKey: MEPKDZIWZBITAX-GQCTYLIASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 574.55, ALogP 7.48, HBA 7, HBD 1, PSA 74.07, QED 0.23
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2cn(C)c3c(C(=O)N4CC(F)C4)cccc23)[C@@H](N(C)C)C1
InChIKey: VURZKBMHVVVHSN-NOZRDPDXSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G401 cells assessed as reduction in H3K27 trymethylation measured after 6 days by alphaLISA method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 466.58, ALogP 3.95, HBA 4, HBD 0, PSA 31.72, QED 0.57
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(OCCOC)cc4)nn3c2)cc1
InChIKey: GMLOQFPUTGGMQW-QHCPKHFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human PK-tagged GPR40 expressed in HEK293 cells assessed as EA-tagged beta-arrestin recruitment after 90 mins in presence of 1 % heat inactivated FBS by beta-galactosidase reporter gene assay
Measurement: EC50 = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 485.54, ALogP 4.58, HBA 7, HBD 1, PSA 95.18, QED 0.25
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3ccccc3)c(OCc3ccccn3)ccc12
InChIKey: ZSSSTGOVHKNPQC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of wild type PI3K-delta (unknown origin) assessed as decrease in ATP consumption using phosphotidylinositol bisphosphate and ATP measured after 60 mins by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.45, ALogP 3.67, HBA 7, HBD 0, PSA 77.69, QED 0.49
Compound (SMILES): COc1c(CC=C(C)C)c(O)c(C(CC(C)C)c2c(O)c(C(C)=O)c(O)c3c2OC(C)(C)C(O)C3)c(O)c1C(C)=O
InChIKey: KRYKWOWGDHFBOE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human peripheral blood neutrophils using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins in presence of Ca2+ ionophore A23187 by RP-HPLC analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 570.68, ALogP 5.68, HBA 9, HBD 5, PSA 153.75, QED 0.19
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc(C(F)(F)F)o1)C(=O)O
InChIKey: BPNNIRXHCUJSHD-GXRJOMEUSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 331.18, ALogP 1.36, HBA 5, HBD 4, PSA 133.99, QED 0.58
Compound (SMILES): CC(=O)N1Cc2ncnc(Oc3ccc4c(ccn4C(=O)Nc4cc(C5CC5)on4)c3)c2C[C@@H]1C
InChIKey: FTKFKTZZLRFVEP-AWEZNQCLSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of human LYN
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 472.51, ALogP 4.46, HBA 8, HBD 1, PSA 115.38, QED 0.47
Compound (SMILES): Cc1[nH]nc(Nc2nc(Nc3ccc(NC(=O)C4CC4)cc3)nc(N3CCCCC3)n2)c1C
InChIKey: GZZIRVOLQBYXQE-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 24 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 447.55, ALogP 4.04, HBA 8, HBD 4, PSA 123.75, QED 0.43
Compound (SMILES): CC(=O)N1CCc2c(cc(-c3cccc(Cl)c3)c(=O)n2CC2CC2)C1
InChIKey: QPIADADOJOQULY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His tagged recombinant BRD4 bromodomain 1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 356.85, ALogP 3.48, HBA 3, HBD 0, PSA 42.31, QED 0.84
Compound (SMILES): C[C@@H]1CN(c2ccccc2F)CCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIKey: CEYIDZTWCLQDMT-CQSZACIVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 380.43, ALogP 2.09, HBA 7, HBD 0, PSA 67.15, QED 0.69
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(OCc2cccc(Cl)c2)c1
InChIKey: BDLXWMNGNNNXBK-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate by fluorescence spectrophotometry
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 289.72, ALogP 4.17, HBA 3, HBD 0, PSA 52.37, QED 0.61
Compound (SMILES): CCCCCCCCc1ccc(CNCCCP(C)(=O)O)cc1
InChIKey: NUEDANFMPBYCJM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]-S1P from human S1P3 receptor expressed in CHO cell membranes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 339.46, ALogP 4.97, HBA 2, HBD 2, PSA 49.33, QED 0.39
Compound (SMILES): COCCN(CC1CCN(Cc2ccccc2)CC1)C(=O)c1ccc2ccccc2c1
InChIKey: SUQMXQFTEOFIHO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 300 secs followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 416.57, ALogP 4.84, HBA 3, HBD 0, PSA 32.78, QED 0.53
Compound (SMILES): Cn1c2ccccc2c2nc(S(=O)(=O)CC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c21
InChIKey: FRQICOZHSYSAJD-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Agonist activity at mouse TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.57, ALogP 3.1, HBA 7, HBD 1, PSA 103.06, QED 0.44
Compound (SMILES): O=C1Cc2cc(Nc3nc(NCc4cccnc4)ncc3Cl)ccc2N1
InChIKey: MUSYPBPUEKXCSS-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of VP16 activation domain-fused human BCOR (112 to 753 amino acid residues) binding to GAL4 DNA binding domain-fused wild-type human BCL6 (5 to 129 amino acid residues) expressed in HEK293T cell lysates after 20 hrs by firefly luciferase assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 366.81, ALogP 3.38, HBA 6, HBD 3, PSA 91.83, QED 0.64
Compound (SMILES): CCn1ccc(-n2nnc3c2C[C@H](C)N(C(=O)c2cccc(C(F)(F)F)c2Cl)C3)n1
InChIKey: JKXUCUMFOJGLGA-NSHDSACASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization after 30 mins by calcium-4 staining based FLIPR assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 438.84, ALogP 3.74, HBA 6, HBD 0, PSA 68.84, QED 0.62
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(nnc2C(F)(F)F)[C@H]1c1ccccc1
InChIKey: OJHQUOGNBLXVTC-OAHLLOKOSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization incubated for 30 mins measured after 180 seconds by calcium-4 dye based FLIPR assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 474.79, ALogP 5.21, HBA 4, HBD 0, PSA 51.02, QED 0.48
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)ccc1OCCCCCN1CCN(c2ccccn2)CC1
InChIKey: SJSFVWQBJGZJJF-JQIJEIRASA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 582.79, ALogP 5.96, HBA 6, HBD 0, PSA 58.14, QED 0.18
Compound (SMILES): O=C(NC[C@]1(O)CO[C@H](CNC(=O)c2ccccc2Cl)[C@H]1O)c1ccccc1
InChIKey: ZKBPYGPSASUVRT-HLIPFELVSA-N
Target: Signal transduction protein TRAP (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: Q7A2Q4
Assay: Inhibition of methicillin-resistant Staphylococcus aureus Mu50 TRAP assessed as potentiation of vancomycin-induced antibiofilm activity cotreated with vancomycin for 24 hrs
Measurement: EC50 = 7980 nM (pChEMBL 5.099999904632568)
Descriptors: MW 404.85, ALogP 0.99, HBA 5, HBD 4, PSA 107.89, QED 0.57
Compound (SMILES): O=c1[nH]c2ccc(-c3cc(C[C@]4(O)CC[C@@H](Cc5ccccc5)CC4)no3)cc2o1
InChIKey: HTYJRTSDPYJLJQ-SMQSCJQKSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Antagonist activity at mouse NR2B expressed in Hek293 cells co-expressing mouse NR1 assessed as inhibition of glutamic acid/glycine-induced intracellular Ca2+ levels measured after 1 day post induction by Fluo-3/AM dye-based fluorescence assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 404.47, ALogP 4.48, HBA 5, HBD 2, PSA 92.26, QED 0.51
Compound (SMILES): Cc1nc(C(C)O)sc1-c1csc(Nc2ccc(C(=O)N3C4CCC3CN(c3ncc(C(F)(F)F)cn3)C4)cn2)n1
InChIKey: IULTXRHYNQZKJO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at recombinant rat TRPV4 expressed in CHOK1 cells assessed as inhibition of 4alphaPDD-induced activation pretreated for 5 mins followed by 4alphaPDD stimulation measured for 5 mins by FLIPR assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 602.67, ALogP 5.07, HBA 11, HBD 2, PSA 120.26, QED 0.31
Compound (SMILES): CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCCCOc2ccc3c(c2)NC(=O)CC3)C1
InChIKey: ZJCPSCHGZIVAIV-GOSISDBHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D3 receptor expressed in HEK293 cell membranes after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 420.51, ALogP 2.69, HBA 6, HBD 2, PSA 77.29, QED 0.58
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nc(N3CCOCC3)n2)n[nH]1
InChIKey: JAHYWPGMEAGYPU-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 24 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 452.54, ALogP 2.98, HBA 9, HBD 3, PSA 120.95, QED 0.5
Compound (SMILES): C=CCn1cc(C(=O)N(C)C2CCN(c3cc(-c4ccccc4OC)ncn3)CC2)c2cc[nH]c2c1=O
InChIKey: PLHPJFGRTUZGLA-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged CECR2 expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 498.59, ALogP 3.72, HBA 7, HBD 1, PSA 96.35, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cccc(-n2c(S)nc3c(Br)cccc3c2=O)c1
InChIKey: NDSRRFAOGDXANV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 412.29, ALogP 2.08, HBA 6, HBD 2, PSA 95.05, QED 0.5
Compound (SMILES): O=C(NCc1ccccc1Cl)c1cccc(NCc2nnc(-c3ccncc3)[nH]2)c1
InChIKey: APIVUJRBRZKGIM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 418.89, ALogP 4.06, HBA 5, HBD 3, PSA 95.59, QED 0.42
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3cc(F)cc(F)c3O)cc12
InChIKey: XRXNDGMCQAAXTI-VWLOTQADSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 472.5, ALogP 5.73, HBA 5, HBD 4, PSA 94.06, QED 0.25
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)ccc43)nn2[C@H]2CCOC2)C1
InChIKey: OTJPVMSGEHNVNV-NRFANRHFSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged CBP measured after 10 mins by TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 446.56, ALogP 3.23, HBA 7, HBD 0, PSA 68.42, QED 0.62
Compound (SMILES): Cc1cc(-c2cnn(Cc3ccccc3)c2)cc(C2CCN(C(=O)c3cc(C(C)C)n[nH]3)C2)n1
InChIKey: ZMMWAYLSGNDHBJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: KDM5 Enzyme Assay: Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing Eu-labeled H3K4me1-2 antibody, and streptavidin-XL665) were purchased from Cis-Bio International. Plates were read on an Envision multi-label plate reader (Perkin Elmer).The HTRF assay mixture contained 2 nM full length KDM5A enzyme, 100 nM H3K4Me3 peptide substrate, 1 uM 2-OG, 100 uM Fe2+, 500 uM ascorbate. 50 mM HEPES pH 7.0 buffer, 0.01% Triton-X 100, 2 mM DTT, 0.25% DMSO at a final volume of 10 uL.The enzyme reaction was carried out at room temperature in black Proxiplate 384-Plus plate (Corning. Costar) within 30 minutes, in the presence of varying concentration of a test compound. At the end of enzyme reaction, 5 uL of 1 mM EDTA were added to quench the reaction and then the detection reagents (5 uL) were added to give final concentrations of 0.5 nM Eu-labeled H3K4me1-2 antibody, and 50 nM streptavidin-XL665. The plates were incubated at room temperature for 60 minutes and then read in the Envision plate reader. The readouts were transformed into % inhibition, and IC50 value of a test compounds was generated by using four parameters curve fitting (Model 205 in XLFIT5, iDBS).
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 454.58, ALogP 4.78, HBA 5, HBD 1, PSA 79.7, QED 0.45