lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1c2c(nc3ccc(OC(=O)N4CCN(C(=O)CCCCCCCCC(=O)NO)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: DXLAFUMFMFMSLO-QNGWXLTQSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 expressed in baculovirus infected High5 insect cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 25380 nM (pChEMBL 4.599999904632568)
Descriptors: MW 703.79, ALogP 3.91, HBA 11, HBD 3, PSA 180.6, QED 0.08
Compound (SMILES): C#CCOc1ccc(CN2CCN(c3ccccc3OC)CC2)cc1OC
InChIKey: JBPDAINIVIROMA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from recombinant human dopamine D2 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 366.46, ALogP 3.04, HBA 5, HBD 0, PSA 34.17, QED 0.7
Compound (SMILES): O=C(N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIKey: ZXCFLNUTQVADTD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 521.33, ALogP 5, HBA 6, HBD 0, PSA 67.15, QED 0.38
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(Nc2nc(-c3cnn(CC4CCCC4)c3)c3cc[nH]c3n2)cc1)NO
InChIKey: JTOYXPMIKZEAFU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate
Measurement: IC50 = 2706 nM (pChEMBL 5.570000171661377)
Descriptors: MW 544.66, ALogP 5.54, HBA 8, HBD 5, PSA 149.85, QED 0.08
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cccc(CC(=O)O)c2)cc1
InChIKey: GFQRDMPFWSIQCE-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at full length human FXR expressed in HeLa cells co-expressing BSEP-pGL3/pSG5-hRXR after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 311.38, ALogP 3.86, HBA 2, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): CO[C@H]1C[C@H](Oc2cc(F)c(F)c(-c3cc(F)c(OCCCCCC(=O)O)c(F)c3)c2)C1
InChIKey: MMQDCCLEIMUQJI-SHTZXODSSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by Fluo-4-AM dye based assay
Measurement: EC50 = 11010 nM (pChEMBL 4.960000038146973)
Descriptors: MW 456.43, ALogP 5.49, HBA 4, HBD 1, PSA 64.99, QED 0.36
Compound (SMILES): C=Cc1oc2ccccc2c(=O)c1CN(Cc1ccccc1)/C(=C/C(=O)OC)C(=O)OC
InChIKey: QDXJQZJQJKTBLI-XSFVSMFZSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate incubated for 10 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 433.46, ALogP 3.67, HBA 7, HBD 0, PSA 86.05, QED 0.4
Compound (SMILES): Cc1cnn(C)c1-c1cccc([C@H](CC(=O)O)CN2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: JXJGHJUDGYCRBL-PXDATVDWSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta3 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 487.65, ALogP 4.66, HBA 6, HBD 2, PSA 83.28, QED 0.46
Compound (SMILES): COc1ccc(N(C)c2ncnc3occ(C)c23)cc1
InChIKey: UVZUIESPIIIPQW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced VEGFR2 activation in human U251 cells pretreated for 60 mins followed by VEGF addition and measured after 10 mins by ELISA
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 269.3, ALogP 3.31, HBA 5, HBD 0, PSA 51.39, QED 0.73
Compound (SMILES): CO[C@H]1C[C@H](Oc2ccc([N+](=O)[O-])c(-c3cc(F)c(OCCCC(=O)O)c(F)c3)c2)C1
InChIKey: KCDRUBBNNJVSHE-SHTZXODSSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO cells assessed as increase in intracellular calcium level by Fluo-4-AM dye based assay
Measurement: EC50 = 1478 nM (pChEMBL 5.829999923706055)
Descriptors: MW 437.4, ALogP 4.34, HBA 6, HBD 1, PSA 108.13, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCCCCCCCC(N)=O
InChIKey: OOCSVLHOTKHEFZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of CBD-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.55, ALogP 6.51, HBA 1, HBD 1, PSA 43.09, QED 0.29
Compound (SMILES): CNc1ccc(N(C)c2ncnc3occ(C)c23)cc1
InChIKey: CXFZABYZQCUWPA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced VEGFR2 activation in human U251 cells pretreated for 60 mins followed by VEGF addition and measured after 10 mins by ELISA
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 268.32, ALogP 3.34, HBA 5, HBD 1, PSA 54.19, QED 0.79
Compound (SMILES): Cc1ccc(-n2nc(COC(=O)COc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)cc2-c2cccc(C)c2)cc1
InChIKey: ICYPBWIWYWPPNR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid as substrate pretreated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 572.62, ALogP 6.76, HBA 8, HBD 1, PSA 103.79, QED 0.2
Compound (SMILES): Cc1nn(C)c2cc(Nc3n[nH]c4cccnc34)ccc12
InChIKey: XBUOPRIADANPSX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 278.32, ALogP 2.9, HBA 5, HBD 2, PSA 71.42, QED 0.59
Compound (SMILES): CCc1ccccc1OC[C@@H](O)CNCCc1ccc(NC(=O)c2ccccc2)cc1
InChIKey: WPZBJEFZMBWZJS-DEOSSOPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta2 adrenergic receptor expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of isoproterenol-induced intercellular calcium mobilization pre-incubated for 10 mins before isoproterenol addition by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 294.5 nM (pChEMBL 6.53000020980835)
Descriptors: MW 418.54, ALogP 4.07, HBA 4, HBD 3, PSA 70.59, QED 0.41
Compound (SMILES): COc1ccc(Nc2nc(N3CCC(NC(=O)c4ccc(C(=O)O)cn4)C3)nc3c2COC3)cc1
InChIKey: CJNDRZLXZRMXDG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 476.49, ALogP 2.36, HBA 9, HBD 3, PSA 138.8, QED 0.47
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC[C@H]1CCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: CCNQTDBNOSLXEO-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 521.09, ALogP 5.7, HBA 4, HBD 1, PSA 69.3, QED 0.35
Compound (SMILES): COc1nc(N(C)C)ccc1-c1cc2c(C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c[nH]c2cc1Cl
InChIKey: YJKYSCKYOBZSRV-ZFXLNCEJSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Activation of full-length recombinant N-terminal His-tagged human AMPKalpha2beta1gamma1 expressed in Escherichia coli BL21 cells using Cy-5 SAMS peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of PP2a by TR-FRET assay
Measurement: EC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 521.91, ALogP 1.01, HBA 10, HBD 5, PSA 174.67, QED 0.29
Compound (SMILES): CCOC(=O)/C=C/[C@@H](O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIKey: PQCJGLQDIOZNSL-FBKXZERKSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate measured for 30 mins by fluorescence method
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 523.63, ALogP 2.24, HBA 6, HBD 3, PSA 117.2, QED 0.29
Compound (SMILES): COc1ncc(-c2cc(OC[C@@H]3CCCN(CCC4CCOCC4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: IHEZCWZVYIBFRC-HXUWFJFHSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal His6-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf21 cells using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 558.71, ALogP 3.32, HBA 10, HBD 1, PSA 120.7, QED 0.4
Compound (SMILES): COc1ccc(N(c2ncnc3occ(C)c23)C(C)C)cc1
InChIKey: WXUQFXPVDDHAIZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced VEGFR2 activation in human U251 cells pretreated for 60 mins followed by VEGF addition and measured after 10 mins by ELISA
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 297.36, ALogP 4.09, HBA 5, HBD 0, PSA 51.39, QED 0.73
Compound (SMILES): O=S(=O)(c1ccnc2ccccc12)N1CCCCC[C@H]1CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: AOWBRNQOUCDADD-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 535.74, ALogP 4.99, HBA 7, HBD 0, PSA 69.64, QED 0.35
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(C(C)C)nc3n2)cc1CO
InChIKey: OYHFLRHRRAMMKF-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr by Kinase-Glo luminescent assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 408.5, ALogP 3.54, HBA 7, HBD 1, PSA 80.6, QED 0.69
Compound (SMILES): C=Cc1oc2ccc(Br)cc2c(=O)c1CN(/C=C/C(C)=O)Cc1ccccc1
InChIKey: FJKQIIDZZAPLQB-VAWYXSNFSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate incubated for 10 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 438.32, ALogP 5.3, HBA 4, HBD 0, PSA 50.52, QED 0.47
Compound (SMILES): CCOc1cccc2c(=O)c3c(oc12)CCN(/C(=C/C(=O)OC)C(=O)OC)C3
InChIKey: PXFJLZASHUNCAM-GXDHUFHOSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate incubated for 10 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 387.39, ALogP 1.78, HBA 8, HBD 0, PSA 95.28, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(C(=O)O)c2-c2ccc(F)cc2)cc1
InChIKey: VPQIROJQPBHBJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 730.7 nM (pChEMBL 6.139999866485596)
Descriptors: MW 362.34, ALogP 1.42, HBA 6, HBD 2, PSA 128.17, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(CO)c2-c2ccc(Cl)cc2)cc1
InChIKey: SCMJXESWOQALRL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 364.81, ALogP 1.73, HBA 6, HBD 2, PSA 111.1, QED 0.73
Compound (SMILES): O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)OCc1cc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(Cl)cc2)n1
InChIKey: DHIJSADTEIPYLH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid as substrate pretreated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 8580 nM (pChEMBL 5.070000171661377)
Descriptors: MW 647.9, ALogP 8.1, HBA 8, HBD 1, PSA 103.79, QED 0.17
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(N)=O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: GIEBNRHNCGVTEW-ABNCNUFESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at full length recombinant human ERalpha expressed in baculovirus expression system assessed as inhibition of estradiol-induced Euphorium-labelled LTERHKILHRLLQEGSPSD peptide recruitment after 1.5 hrs by time-resolved fluorescence assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 1096.42
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC[C@@H]1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: AAYBHLNWKYXETD-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 508.62, ALogP 4.94, HBA 6, HBD 0, PSA 79.54, QED 0.37
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@H]3C[C@@H](c4ccoc4)CC(=O)[C@@H]3CC[C@]21C
InChIKey: AOAXCCIPITYJEM-LLEPBLAPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 416.47, ALogP 3.07, HBA 7, HBD 0, PSA 99.88, QED 0.7
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2)CC1)c1ccc2ccccc2n1
InChIKey: FYWOGSJQPYYLGX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as reduction in [3H]-NE uptake by micro beta scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.49, ALogP 3.18, HBA 4, HBD 1, PSA 48.47, QED 0.67
Compound (SMILES): CCOc1cccc2c(=O)c3c(oc12)CCN(C)C3
InChIKey: QXAVGNGEIDPLJU-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate incubated for 10 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 259.3, ALogP 2.18, HBA 4, HBD 0, PSA 42.68, QED 0.83
Compound (SMILES): CCS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncccc34)cs2)c1
InChIKey: SSJGHMNQFWOCAK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 441.54, ALogP 3.63, HBA 6, HBD 3, PSA 116.84, QED 0.4
Compound (SMILES): Cc1cc(SC(Cc2c(F)cccc2F)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)ccc1OCC(=O)O
InChIKey: RCDRDYPOCIKTST-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in monkey CV-1 cells coexpressing TK-PPRE-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.57, ALogP 8.5, HBA 3, HBD 1, PSA 46.53, QED 0.17
Compound (SMILES): C[Si](O)(O)CCCCCCC(=O)Nc1ccccc1
InChIKey: SYOJIQXYKCJISC-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.43
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(N)=O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: JGTNOTDHRYCLCZ-UCVHAVGFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at full length recombinant human ERalpha expressed in baculovirus expression system assessed as inhibition of estradiol-induced Euphorium-labelled LTERHKILHRLLQEGSPSD peptide recruitment after 1.5 hrs by time-resolved fluorescence assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1114.46
Compound (SMILES): O=C(O)c1ccc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)cc1
InChIKey: FXZCBPORQDEBAL-KRWDZBQOSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced intracellular calcium levels preincubated for 2.5 mins followed by icilin addition by CCD-camera-based FLASH luminometric analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 452.33, ALogP 4.48, HBA 4, HBD 2, PSA 88.52, QED 0.54
Compound (SMILES): CO[C@H]1C[C@H](Oc2cc3c(c(-c4cc(F)c(OCCCC(=O)O)c(F)c4)c2)OCO3)C1
InChIKey: FSHCGBQQXWCCFE-HDJSIYSDSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO cells assessed as increase in intracellular calcium level by Fluo-4-AM dye based assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 436.41, ALogP 4.16, HBA 6, HBD 1, PSA 83.45, QED 0.59
Compound (SMILES): CC(C)n1nc(C#Cc2cccc3cc(-c4ccc(Cl)c(C(F)(F)F)c4)ncc23)c2c(N)ncnc21
InChIKey: GMHHKAPVIOBKKS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL (unknown origin) by phosphocellulose paper disk assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 506.92, ALogP 6.28, HBA 6, HBD 1, PSA 82.51, QED 0.28
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: UXHRTTKURFWXBR-YEFFYANISA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in S2 insect cells using pyroGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate after 1 hr by spectrofluorometry
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1108.45
Compound (SMILES): CCCCCCC(=O)CC(O)CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: FQDLHDDTIWHARD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of CBD-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.63, ALogP 5.43, HBA 5, HBD 3, PSA 95.86, QED 0.24
Compound (SMILES): Clc1ccccc1C[n+]1ccc(Cn2c3ccccc3c3ccccc32)cc1.[Cl-]
InChIKey: PUQIGCDQXLMYRM-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 383.9, ALogP 5.83, HBA 1, HBD 0, PSA 8.81, QED 0.35
Compound (SMILES): Cc1ccccc1NC(=O)c1c2c(n3ccccc13)C(=O)c1ncccc1C2=O
InChIKey: OIAKINSMUJYPLN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in N'-formlylkynurenine formation using D-Tryptophan as substrate in presence of aspartate and methylene blue
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 381.39, ALogP 3.67, HBA 5, HBD 1, PSA 80.54, QED 0.51
Compound (SMILES): CCCCCC[C@H](C/C=C\CCCCCCCC[Se]CCC(=O)NCc1ccc(O)c(OC)c1)OC(=O)Cc1ccccc1
InChIKey: UPGMZQZKUFOBIP-VGZWYPQQSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of CBD-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 672.81
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: PXZSXUQYLQLNKJ-PEWBXTNBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of FAM-LTERHKILHRLLQEGSPSD from ERalpha (unknown origin) (302 to 552 residues) expressed in Escherichia coli rosetta (DE3) after 1 hr by fluorescence polarization assay
Measurement: Ki = 1541 nM (pChEMBL 5.809999942779541)
Descriptors: MW 1449.8
Compound (SMILES): CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIKey: PIBARDGJJAGJAJ-NQIIRXRSSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of factor D in human serum assessed as decrease in C3 deposition on PNH erythrocytes
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 580.42, ALogP 3.74, HBA 8, HBD 1, PSA 122.97, QED 0.27
Compound (SMILES): CCCCCCNc1nc(N2CCC(NC(=O)c3ccc(C(=O)O)cn3)C2)nc2c1COC2
InChIKey: VMAHRUKAFXNMJV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.53, ALogP 2.6, HBA 8, HBD 3, PSA 129.57, QED 0.46
Compound (SMILES): COCCn1cc(-c2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc3[nH]ccc23)cn1
InChIKey: ZURCQSWCIVUKDR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 520.59, ALogP 4, HBA 9, HBD 5, PSA 159.08, QED 0.09
Compound (SMILES): Cc1ccc(CC(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)NS(=O)(=O)c2ccc(NCCCc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: PIIWCHCFSUCMHL-QNGWXLTQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bid-BH3 peptide binding to Bcl-2 (unknown origin) after 3 hrs by fluorescence polarization method
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 720.85, ALogP 6.3, HBA 8, HBD 3, PSA 156.74, QED 0.06
Compound (SMILES): O=c1c2c(oc3ccc(Br)cc13)CCN(Cc1ccccc1)C2
InChIKey: WRGPWRBWCYJJDO-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate incubated for 10 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 370.25, ALogP 4.11, HBA 3, HBD 0, PSA 33.45, QED 0.68
Compound (SMILES): CCOc1cc(-c2nnc3n2CCC3)ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1
InChIKey: KVBSXCPLSAIKFP-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 autophosphorylation at Thr33/Ser37 in human HCT116 cells after 2 hrs by MSD assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 472.6, ALogP 5.14, HBA 9, HBD 2, PSA 102.67, QED 0.38
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)c3ccc4ccccc4n3)CC2)cc1
InChIKey: RJGAQSNTMZRKHW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as reduction in [3H]-NE uptake by micro beta scintillation counting analysis
Measurement: IC50 = 6070 nM (pChEMBL 5.21999979019165)
Descriptors: MW 404.51, ALogP 3.19, HBA 5, HBD 1, PSA 57.7, QED 0.61
Compound (SMILES): COc1ncc(-c2cc(OC[C@@H]3CCCN(C(=O)CC4CCOC4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: KXFLETDZYWFLRT-QRWMCTBCSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal His6-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf21 cells using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 558.66, ALogP 2.45, HBA 10, HBD 1, PSA 137.77, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: FQRFXKAFUPLOAX-CEHITHPWSA-N
Target: Mannan-binding lectin serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48740
Assay: Inhibition of recombinant CP1-CCP2-SP fragment of MASP-1 (unknown origin)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 3752.35
Compound (SMILES): NNC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1cccs1
InChIKey: CDFSUTZDPRORMS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 53.3 nM (pChEMBL 7.269999980926514)
Descriptors: MW 364.41, ALogP 0.25, HBA 8, HBD 3, PSA 145.99, QED 0.34
Compound (SMILES): N#Cc1nc(NC[C@H](O)c2ccccc2)nc(N2CCOCC2)n1
InChIKey: DLVIQZHJLFTHNM-ZDUSSCGKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-AMC as substrate after 30 mins by spectrofluorimetric method
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 326.36, ALogP 0.73, HBA 8, HBD 2, PSA 107.19, QED 0.83
Compound (SMILES): CC(C)CCN1CC[Si]2(CCCc3ccccc32)CC1
InChIKey: DZORAYSBOIWZSY-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma-2 receptor in rat liver membranes after 180 mins by scintillation counting method
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 287.52
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3cc(CCC(=O)O)ccc3n2Cc2ccccc2Cl)cc1
InChIKey: SIFBQIMEQWYVBG-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human monocytes assessed as reduction in 5-LO product formation preincubated for 15 mins followed by A23187 and arachidonic acid addition and measured after 10 mins by UV based RP-HPLC analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 475.03, ALogP 7.11, HBA 3, HBD 1, PSA 55.12, QED 0.28
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3ccccc3Cl)cc2)c2c(N)onc2n1
InChIKey: VHCHSLNGRYDFEK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGFRbeta using biotin labeled substrate after 1 hr by HTFR assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 393.83, ALogP 5.08, HBA 5, HBD 3, PSA 106.07, QED 0.45
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccncc3)cn2O)cc1C#N
InChIKey: MPEVEOJEIVFMHM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 320.35, ALogP 3.51, HBA 6, HBD 1, PSA 83.96, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(C)C
InChIKey: VPLLJYZQZYTDSI-CSYZDTNESA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in S2 insect cells using pyroGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate after 1 hr by spectrofluorometry
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1214.57
Compound (SMILES): CC(C)=CC(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)c1C
InChIKey: ZOGPHWGHDKOMEV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length His-tagged BTK cytoplasmic domain expressed in baculovirus expression system using fluorescence-labelled peptide as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 455.56, ALogP 5.53, HBA 3, HBD 4, PSA 108.21, QED 0.3
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC[Se]CCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: SGCJXGOPQYLAIW-KHPPLWFESA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of CBD-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 538.68
Compound (SMILES): CCOC(=O)c1sc(N/N=C2\C(=O)N(c3ccccc3)N=C2N)c(C(=O)OCC)c1C
InChIKey: QATCFYALLKUORE-HMAPJEAMSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of recombinant LOXL2 (unknown origin) expressed in NS0 cells using diaminopentane as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.49, ALogP 2.5, HBA 10, HBD 2, PSA 135.68, QED 0.5
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(C4CCOCC4)nc3n2)cc1CO
InChIKey: SSTJSROOZICEBQ-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr by Kinase-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.54, ALogP 3.31, HBA 8, HBD 1, PSA 89.83, QED 0.63
Compound (SMILES): COc1ncc(-c2ccc3c(c2)N(CCCN2CCOCC2)C(=O)CO3)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: FMUUXEYYENBMNS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3K-gamma using PIP2:3PS as substrate preincubated for 15 mins followed by ATP addition measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 184.7 nM (pChEMBL 6.730000019073486)
Descriptors: MW 574.61, ALogP 3.28, HBA 8, HBD 1, PSA 110.3, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC(=O)NCC(=O)O)cc3)ncc2Cl)c1
InChIKey: XXROSDYUOWVLBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length recombinant human N-terminal His-tagged BTK expressed in baculovirus infected Sf9 cells using poly (4:1 Glu, Tyr) peptide as substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 496.91, ALogP 3.32, HBA 8, HBD 5, PSA 154.57, QED 0.25
Compound (SMILES): [Br-].c1ccc(C[n+]2ccc(Cn3c4ccccc4c4ccccc43)cc2)cc1
InChIKey: XQKOWXCXDOUBEX-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 349.46, ALogP 5.18, HBA 1, HBD 0, PSA 8.81, QED 0.4
Compound (SMILES): N#Cc1nc(Nc2ccc(OC(F)(F)F)cc2)nc(N2CCOCC2)n1
InChIKey: DGNCYEKXMJMVGO-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K using Z-Phe-Arg-AMC as substrate after 30 mins by spectrofluorimetric method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 366.3, ALogP 2.22, HBA 8, HBD 1, PSA 96.19, QED 0.88
Compound (SMILES): Cc1noc(C)c1-c1ccc(=O)n(Cc2ccccc2)c1
InChIKey: CIJOVPIWGFQZFF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal His-tagged BRD4 (BD2) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide after 30 mins by alpha-screen assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 280.33, ALogP 3.17, HBA 4, HBD 0, PSA 48.03, QED 0.74
Compound (SMILES): O=C(CCCCCn1cc(-c2cccc(Nc3c4ccccc4nc4ccccc34)c2)nn1)NO
InChIKey: UYYILNICPRFVKC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate pretreated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 466.55, ALogP 5.46, HBA 7, HBD 3, PSA 104.96, QED 0.12
Compound (SMILES): O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(-c2ccncc2)cs1
InChIKey: IMDMAPNWXDTADU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT-3 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 436.58, ALogP 4.54, HBA 6, HBD 2, PSA 76.14, QED 0.48
Compound (SMILES): COc1cc(-c2nnc3n2CCC3)ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1
InChIKey: VDYTVNXJBMDQBM-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 autophosphorylation at Thr33/Ser37 in human HCT116 cells after 2 hrs by MSD assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 458.57, ALogP 4.75, HBA 9, HBD 2, PSA 102.67, QED 0.43
Compound (SMILES): N#Cc1nc(NC[C@@H](O)c2ccccc2)nc(N2CCOCC2)n1
InChIKey: DLVIQZHJLFTHNM-CYBMUJFWSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-AMC as substrate after 30 mins by spectrofluorimetric method
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 326.36, ALogP 0.73, HBA 8, HBD 2, PSA 107.19, QED 0.83
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccc(O[C@@H](Cc3ccccc3)C(=O)O)cc2)cc1)Oc1ccc(-c2ccccc2)cc1
InChIKey: IIQJBVKNHBQWHS-HEVIKAOCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-tagged human PPARgamma LBD expressed in human HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 558.63, ALogP 7.17, HBA 4, HBD 2, PSA 93.06, QED 0.17
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2ccccc2n1
InChIKey: IXPDKUWIQODZDM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in HEK293 cells assessed as reduction in [3H]-DA uptake by micro beta scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.38, ALogP 4.48, HBA 4, HBD 1, PSA 48.47, QED 0.57
Compound (SMILES): CCCc1nc2cc(C(=O)N3CCC4(CC3)CC(=O)N(c3ccc(C(F)(F)F)cc3)C4)cc(C)c2[nH]1
InChIKey: KNMQLFMUYKASBY-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of C-terminal His-tagged full length human ACC2 expressed in Baculovirus infected Sf9 insect cells using acetyl CoA as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1944 nM (pChEMBL 5.710000038146973)
Descriptors: MW 498.55, ALogP 5.5, HBA 3, HBD 1, PSA 69.3, QED 0.52
Compound (SMILES): NC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(Cl)cc1
InChIKey: YJHQHKNXQGUDCG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 559.5 nM (pChEMBL 6.25)
Descriptors: MW 377.81, ALogP 1.33, HBA 6, HBD 2, PSA 133.96, QED 0.71
Compound (SMILES): O=C(N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1ccc(=O)[nH]c1
InChIKey: FHDVDXXLSCUTNI-INIZCTEOSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4D5
Assay: Antagonist activity at mouse TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced intracellular calcium levels preincubated for 2.5 mins followed by icilin addition by CCD-camera-based FLASH luminometric analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 441.33, ALogP 4.33, HBA 3, HBD 2, PSA 74.85, QED 0.59
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(-n2cccn2)c1
InChIKey: MPXAADAXXFWYMY-NFBKMPQASA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta3 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 459.59, ALogP 4.14, HBA 6, HBD 2, PSA 83.28, QED 0.5
Compound (SMILES): N#Cc1cc([C@@H](CN2CCC2)Nc2nnnc3c(C(N)=O)cccc23)ccc1Cl
InChIKey: UVBULURUUGWOSB-QGZVFWFLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: AKT/PKB Kinase Assay: In order to measure AKT inhibition in the Caliper Life Sciences LC3000, a TTP Mosquito liquid handling instrument was used to place 125 nl of the appropriate concentration of inhibitor in 100% DMSO (for a dose response curve calculation) into each well of a 384-well plate. To this reaction, the following components were added to a final volume of 12.5 μl:    0.1 ng/μl His-AKT (Full Length) (Invitrogen, Part # P2999, Lot #641228C);    160 μM ATP (Fluka, 02055);    1 mM DTT (Sigma, D0632);    1 mM MgCl2 (Sigma, M1028);    1 μM substrate peptide (sequence FITC-AHA-GRPRTSSFAEG-NH2), synthesized by    Tufts Peptide Synthesis service;    100 mM HEPES pH 7.5 (Calbiochem, 391338); and    0.015% Brij-35 (Sigma, B4184).The reaction was incubated for 90 min at 25° C., and then stopped by the addition of 70 μl of Stop buffer (100 mM HEPES pH 7.5, 0.015% Brij-35, 10 mM EDTA (Sigma, E7889)). The plate was read on a Caliper LC 3000 in an Off-Chip mobility shift assay format, using the following parameters for a 12-sipper chip: screening pressure −2.3 psi, upstream voltage −500, and downstream voltage −3000. These conditions cause unphosphorylated substrate and phosphorylated product peptide to resolve as separate peaks allowing direct measurement of percentage of conversion of substrate to product. The percent conversion was plotted against concentration of inhibitor to produce a sigmoidal dose response curve, from which an IC50 was calculated.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 407.87, ALogP 2.51, HBA 7, HBD 2, PSA 120.82, QED 0.64
Compound (SMILES): O=C(O)c1ccc(C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)c2ncccc2C(F)(F)F)nc1
InChIKey: IBKJTCAKTVORBE-INIZCTEOSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4D5
Assay: Antagonist activity at mouse TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced intracellular calcium levels preincubated for 2.5 mins followed by icilin addition by CCD-camera-based FLASH luminometric analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 469.34, ALogP 4.73, HBA 4, HBD 2, PSA 92.18, QED 0.53
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3cc(-c4n[nH]c(=S)o4)ccc3n2Cc2ccccc2Cl)cc1
InChIKey: ZADYAZTTWZYTSD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 incubated for 15 mins prior to prewarming for 30 secs followed by CaCl2+ and arachidonic acid addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 503.07, ALogP 7.8, HBA 5, HBD 1, PSA 59.64, QED 0.23
Compound (SMILES): CCOC(=O)/C=C/C(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: FYNZPHYKPPZBFB-MSTCJZGASA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2 using Cbz-Phe-Arg-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 542.63, ALogP 4.33, HBA 6, HBD 2, PSA 110.8, QED 0.23
Compound (SMILES): Nc1nc2oc3ccc(C4=CCCCC4)cc3c(=O)c2cc1C(=O)O
InChIKey: FPHLYGOPZBJDSY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of human TBK1 (1 to 657 residues) expressed in Baculovirus infected SF9 insect cells using myelin basic protein as substrate in presence of [gamma-33P]-ATP by radiometric kinase assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 336.35, ALogP 3.58, HBA 5, HBD 2, PSA 106.42, QED 0.69
Compound (SMILES): CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)CN1CCNCC1)C2
InChIKey: GQAIXMAVBMHIKL-WOSRLPQWSA-N
Target: Glycoprotein (SINGLE PROTEIN), Vesicular stomatitis Indiana virus (strain San Juan) (VSIV)
UniProt: P03522
Assay: Inhibition of Vesicular stomatitis Indiana virus envelope glycoprotein G-mediated cell entry in rVSIV-deltaG-G pseudotype virus infected HEK293 cells after 24 hrs post transfection by luciferase reporter gene assay
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 280.41, ALogP 1.65, HBA 4, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): C=CC(=O)N1C[C@H]2C[C@@H]1CN2c1ccc(C(N)=O)c(Nc2ccc(C)nc2)n1
InChIKey: QVYSFZGROFHAOB-HUUCEWRRSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in goat anti-human IgM F(ab')2-stimulated human PBMC assessed as suppression of BCR-induced CD69 expression on B cells pretreated for 1 hr followed by blood stimulation measured after overnight incubation by flow cytometry
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 378.44, ALogP 1.6, HBA 6, HBD 2, PSA 104.45, QED 0.77
Compound (SMILES): COc1cc2c(N3CCN(C4CCCC4)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1
InChIKey: XPZUMLBWGRQVBA-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-Blue cells assessed as reduction in CL264-induced NF-kappaB levels after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 482.67, ALogP 3.63, HBA 8, HBD 0, PSA 57.2, QED 0.5
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCC[C@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: KZDFEDZILCEXQB-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 506.7, ALogP 4.81, HBA 6, HBD 0, PSA 56.75, QED 0.38
Compound (SMILES): NC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccccn1
InChIKey: NZMXRUATQMDSGK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of membrane bound human carbonic anhydrase 4 by stopped flow CO2 hydration assay
Measurement: Ki = 478.4 nM (pChEMBL 6.320000171661377)
Descriptors: MW 344.36, ALogP 0.08, HBA 7, HBD 2, PSA 146.85, QED 0.68
Compound (SMILES): CC(Nc1c(NCCCCCC(=O)NO)c(=O)c1=O)C12CC3CC(CC(C3)C1)C2
InChIKey: XNBWKNWCSWBFRL-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using fluorogenic HDAC substrate after 15 mins by fluorimetrc method
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 403.52, ALogP 2.78, HBA 6, HBD 4, PSA 107.53, QED 0.21
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(C2CCOC2)c1
InChIKey: AVGZVNRRKZUYJJ-CLIADVIRSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta1 expressed in human A549 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 463.62, ALogP 4.46, HBA 5, HBD 2, PSA 74.69, QED 0.57
Compound (SMILES): COc1ccc(-c2ccccc2/C=C2/Cc3cc(OC)ccc3C2=O)cc1
InChIKey: XRCNYIUXDHNUNU-UYRXBGFRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate by UV-visible spectrophotometric Ellman's method
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 356.42, ALogP 5.19, HBA 3, HBD 0, PSA 35.53, QED 0.6
Compound (SMILES): N#CCCCCCn1cc(C2=C(c3cn(CCCCCC#N)c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: PKJLRWOISVLKLH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of recombinant full length human RIPK3 expressed in baculovirus infected Sf9 insect cells using MBP as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.63, ALogP 6.43, HBA 7, HBD 1, PSA 115.05, QED 0.13
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)N3CCC(C(C)=O)CC3)ccc21
InChIKey: DZRSNKIGPLOVQE-UHFFFAOYSA-N
Target: DNA repair protein REV1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBZ9
Assay: Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 363.46, ALogP 4.65, HBA 3, HBD 1, PSA 54.34, QED 0.74