lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CC[C@@H](N(C)C)C3)nc(-c3ccc(C)o3)n2)n1
InChIKey: FJQPCZJPOCTEEK-QGZVFWFLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 423.52, ALogP 2.42, HBA 8, HBD 1, PSA 92.32, QED 0.65
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CCCC3)nc(-c3ccc(C)o3)n2)n1
InChIKey: ICWUXDJBFYYDHU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 380.45, ALogP 2.88, HBA 7, HBD 1, PSA 89.08, QED 0.73
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CC[C@H](N(C)C)C3)nc(-c3ccc(C)o3)n2)n1
InChIKey: FJQPCZJPOCTEEK-KRWDZBQOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 423.52, ALogP 2.42, HBA 8, HBD 1, PSA 92.32, QED 0.65
Compound (SMILES): CCc1ccc2c(c1)NC(=O)/C2=N\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: VUTZKKVIVKWHMG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 344.4, ALogP 1.66, HBA 5, HBD 3, PSA 113.65, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3cc(Br)ccc32)cc1
InChIKey: DEIHGERUGZDCOW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 395.24, ALogP 1.86, HBA 5, HBD 3, PSA 113.65, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3cccc([N+](=O)[O-])c32)cc1
InChIKey: MDLCRDRHMKWDSB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 361.34, ALogP 1.01, HBA 7, HBD 3, PSA 156.79, QED 0.54
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N2CCN(C)CC2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: KEGRYTBKXIEUKX-BNNBOEQISA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 829 nM (pChEMBL 6.079999923706055)
Descriptors: MW 530.62, ALogP 1.5, HBA 10, HBD 2, PSA 125.84, QED 0.41
Compound (SMILES): COCCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12
InChIKey: LYFBDMFXIXDJSD-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 432.48, ALogP 4.57, HBA 6, HBD 1, PSA 78.91, QED 0.41
Compound (SMILES): COCCCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12
InChIKey: VGXCATLWCWFSPS-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 446.5, ALogP 4.96, HBA 6, HBD 1, PSA 78.91, QED 0.37
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N2CCN(c3ccccc3)CC2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: PYIDSIPCQXSXQX-XBMOYTETSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 592.69, ALogP 3.07, HBA 10, HBD 2, PSA 125.84, QED 0.39
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N(CCO)C(C)(C)C)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: GLCMDXVOFNDXMC-DISLKRJHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 547.65, ALogP 2.35, HBA 10, HBD 3, PSA 142.83, QED 0.33
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NCC(F)(F)F)cccc4c3)c2cc1OC
InChIKey: RBZINWUMPZNWCZ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 456.42, ALogP 5.49, HBA 5, HBD 1, PSA 69.68, QED 0.42
Compound (SMILES): CCN/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: NCHYTWNAUIQXAH-ZYPCNODZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.54, ALogP 1.86, HBA 9, HBD 3, PSA 131.39, QED 0.4
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NC5CCCC5)cccc4c3)c2cc1OC
InChIKey: KEGATCOFPMKYRA-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 442.52, ALogP 5.87, HBA 5, HBD 1, PSA 69.68, QED 0.4
Compound (SMILES): CCCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12
InChIKey: YHYJQEMFCWJMSJ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 416.48, ALogP 5.34, HBA 5, HBD 1, PSA 69.68, QED 0.44
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NC5(C)CC5)cccc4c3)c2cc1OC
InChIKey: IZZAJZCFAZXNDC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 428.49, ALogP 5.48, HBA 5, HBD 1, PSA 69.68, QED 0.44
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NC5CCC5)cccc4c3)c2cc1OC
InChIKey: BYYYCNUDMZSOGS-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 428.49, ALogP 5.48, HBA 5, HBD 1, PSA 69.68, QED 0.44
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cccc(O)c23)C1(C)C
InChIKey: BRXJBOGZEFKWPQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 355.48, ALogP 4.64, HBA 4, HBD 1, PSA 51.46, QED 0.81
Compound (SMILES): COc1ccc2c(c1)c(C(=O)C1C(C)(C)C1(C)C)cn2CCN1CCOCC1
InChIKey: LXIGKLBRCLUENK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 384.52, ALogP 3.85, HBA 5, HBD 0, PSA 43.7, QED 0.71
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(S(C)(=O)=O)ccc23)C1(C)C
InChIKey: SSCUOGWLEYLSCI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 417.57, ALogP 4.34, HBA 5, HBD 0, PSA 65.37, QED 0.68
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(C(F)(F)F)ccc23)C1(C)C
InChIKey: JENDDWCJIPEZSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 407.48, ALogP 5.95, HBA 3, HBD 0, PSA 31.23, QED 0.59
Compound (SMILES): O=C1N/C(=N\c2nccs2)S/C1=C/c1ccc(Cl)cc1
InChIKey: ABZKRIMFSCMKFI-JXMROGBWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha production by enzyme immunoassay
Measurement: IC50 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 321.81, ALogP 3.69, HBA 5, HBD 1, PSA 54.35, QED 0.86
Compound (SMILES): C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)CC(=C)[C@@H]1CC(=O)[C@@H](C)[C@H]21
InChIKey: YGMIBVIKXJJQQJ-MSOSQAFRSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 262.3, ALogP 1.25, HBA 4, HBD 1, PSA 63.6, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc4ncsc4c32)cc1
InChIKey: WZAQPWKZSBDCHK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 373.42, ALogP 1.71, HBA 7, HBD 3, PSA 126.54, QED 0.6
Compound (SMILES): COc1cccc(OC)c1CNC(=O)c1ccc2c(c1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: VVJVXBGHOZRDRF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 509.54, ALogP 2.05, HBA 8, HBD 4, PSA 161.21, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3cccc(CO)c32)cc1
InChIKey: HFXOIGRMVJOTRY-JYRVWZFOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 345.38, ALogP 1.23, HBA 5, HBD 4, PSA 121.52, QED 0.62
Compound (SMILES): CCOC(=O)c1cccc2c1/C(=C/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: TWRINNPUKAHNGL-UVTDQMKNSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 387.42, ALogP 1.92, HBA 6, HBD 3, PSA 127.59, QED 0.53
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NC(C)C)cccc4c3)c2cc1OC
InChIKey: REKQXOMQYIHNKM-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.48, ALogP 5.34, HBA 5, HBD 1, PSA 69.68, QED 0.46
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NC(C)(C)C)cccc4c3)c2cc1OC
InChIKey: BVNOQDUIZJMQNL-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.5, ALogP 5.73, HBA 5, HBD 1, PSA 69.68, QED 0.44
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N2CCN(C3CCN(C)CC3)CC2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: AAISIAHCALLSAM-XBMOYTETSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 961 nM (pChEMBL 6.019999980926514)
Descriptors: MW 613.75, ALogP 1.96, HBA 11, HBD 2, PSA 129.08, QED 0.35
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N2CCN(C3CCCCC3)CC2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: ULLYDNVXDPYQCG-XBMOYTETSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 598.74, ALogP 3.2, HBA 10, HBD 2, PSA 125.84, QED 0.36
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N2CCN(Cc3ccccc3)CC2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: FPIGMPPQILOCMO-SBHFYECFSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 606.72, ALogP 3.07, HBA 10, HBD 2, PSA 125.84, QED 0.37
Compound (SMILES): CCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12
InChIKey: BEVPJXUTHBNTLS-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.45, ALogP 4.95, HBA 5, HBD 1, PSA 69.68, QED 0.49
Compound (SMILES): CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](O)C[C@]2(C)[C@@H](O)CC[C@@H]12)CC
InChIKey: HJVFYUFFKRPYJG-JCCOODGJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 7850 nM (pChEMBL 5.110000133514404)
Descriptors: MW 461.56, ALogP 2.02, HBA 8, HBD 3, PSA 116.53, QED 0.42
Compound (SMILES): CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)[C@@H](O)CC[C@@H]12)CC
InChIKey: VEFNHRBALMOEDS-DROVPKGLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 503.59, ALogP 2.59, HBA 9, HBD 2, PSA 122.6, QED 0.42
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NC5CC5)cccc4c3)c2cc1OC
InChIKey: ZATGFXTWDKIEKC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 414.46, ALogP 5.09, HBA 5, HBD 1, PSA 69.68, QED 0.48
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3cc(O)ccc23)C1(C)C
InChIKey: YKPXWJVHLHTGOJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 370.49, ALogP 3.54, HBA 5, HBD 1, PSA 54.7, QED 0.82
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3ccc(O)cc23)C1(C)C
InChIKey: KPXCICWDVOJCEZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 370.49, ALogP 3.54, HBA 5, HBD 1, PSA 54.7, QED 0.82
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(Br)ccc23)C1(C)C
InChIKey: KGRNLURBZOQGDM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 418.38, ALogP 5.7, HBA 3, HBD 0, PSA 31.23, QED 0.6
Compound (SMILES): Cc1ccc2c(C(=O)C3C(C)(C)C3(C)C)cn(CC3CCOCC3)c2c1
InChIKey: ACYBOEVFMUHYEK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 353.51, ALogP 5.24, HBA 3, HBD 0, PSA 31.23, QED 0.7
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(Cl)ccc23)C1(C)C
InChIKey: DTYTWKJDMYXMFQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 373.92, ALogP 5.59, HBA 3, HBD 0, PSA 31.23, QED 0.65
Compound (SMILES): O=C1N/C(=N\c2nccs2)S/C1=C/c1cccc([N+](=O)[O-])c1
InChIKey: ROICXAVNWHDJPT-JXMROGBWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha production by enzyme immunoassay
Measurement: IC50 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 332.37, ALogP 2.94, HBA 7, HBD 1, PSA 97.49, QED 0.53
Compound (SMILES): COc1ccc(/C=C2/S/C(=N/c3nccs3)NC2=O)cc1
InChIKey: VFGDMNZKSPCGCZ-DHZHZOJOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha production by enzyme immunoassay
Measurement: IC50 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 317.4, ALogP 3.04, HBA 6, HBD 1, PSA 63.58, QED 0.88
Compound (SMILES): C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1
InChIKey: GSVWPONNFJXHJL-IOCBBESTSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 250.34, ALogP 2.84, HBA 3, HBD 0, PSA 38.83, QED 0.38
Compound (SMILES): CC(C)(CO)CNC(=O)c1ccc2c(c1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: ZOVGOJSKGVLAJH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 445.5, ALogP 0.85, HBA 7, HBD 5, PSA 162.98, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3cccc(CCc4ccc(O)cc4)c32)cc1
InChIKey: CGNWASVANOQBPL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 436.49, ALogP 2.59, HBA 6, HBD 4, PSA 133.88, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3cccc(-c4cc[nH]n4)c32)cc1
InChIKey: YEDNTONGWZREGW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 382.41, ALogP 1.49, HBA 6, HBD 4, PSA 142.33, QED 0.51
Compound (SMILES): CC(C)C1CCC(N2CCC(C(N)=O)(c3ccccc3)CC2)CC1
InChIKey: VDYFCXBEFJDRLQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.5, ALogP 3.72, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N(C)CC(O)CO)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: FMJRGRDZLSKVGR-OENMVDEISA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 535.59, ALogP 0.54, HBA 11, HBD 4, PSA 163.06, QED 0.27
Compound (SMILES): CNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12
InChIKey: HFLGPAUKVFOIOT-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.42, ALogP 4.56, HBA 5, HBD 1, PSA 69.68, QED 0.54
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N(CCC#N)Cc2ccccc2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: MOOGMWKXSAZXJC-XBMOYTETSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 1690 nM (pChEMBL 5.771999835968018)
Descriptors: MW 590.67, ALogP 3.67, HBA 10, HBD 2, PSA 146.39, QED 0.34
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NCC5CC5)cccc4c3)c2cc1OC
InChIKey: LFDJFILTWUNEEP-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 428.49, ALogP 5.34, HBA 5, HBD 1, PSA 69.68, QED 0.43
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)Nc5cc(C)no5)cccc4c3)c2cc1OC
InChIKey: PEVWUDKTVWGCGL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 455.47, ALogP 5.75, HBA 7, HBD 1, PSA 95.71, QED 0.35
Compound (SMILES): Nc1nc(OCc2ccccc2)c2nc[nH]c2n1
InChIKey: KRWMERLEINMZFT-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: Inhibition of AGT activity to 50% of control rate in HT-29 cell extract
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 241.25, ALogP 1.51, HBA 5, HBD 2, PSA 89.71, QED 0.73
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(N)cc23)C1(C)C
InChIKey: XCWLLVVZCVZVHA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 354.49, ALogP 4.52, HBA 4, HBD 1, PSA 57.25, QED 0.65
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(Cl)cc23)C1(C)C
InChIKey: IJADFXIQDFOUAG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 373.92, ALogP 5.59, HBA 3, HBD 0, PSA 31.23, QED 0.65
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(Br)cc23)C1(C)C
InChIKey: ZMEPEBXUHCNCIK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 418.38, ALogP 5.7, HBA 3, HBD 0, PSA 31.23, QED 0.6
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(F)cc23)C1(C)C
InChIKey: RSALASLNYRMGOC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 357.47, ALogP 5.07, HBA 3, HBD 0, PSA 31.23, QED 0.72
Compound (SMILES): COc1cc(/C=C2/S/C(=N/c3nccs3)NC2=O)ccc1O
InChIKey: XBGLQWFAIIJBCT-YRNVUSSQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant GST-fused SHP2 using p-nitrophenyl phosphate as substrate
Measurement: Ki = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 333.39, ALogP 2.75, HBA 7, HBD 2, PSA 83.81, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc4[nH]nnc4c32)cc1
InChIKey: AQAPFJBZSZVEGI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 357.36, ALogP 0.37, HBA 7, HBD 4, PSA 155.22, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(C(=O)NCc4cccnc4)cc32)cc1
InChIKey: AHTGWLFMAATFNJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 450.48, ALogP 1.43, HBA 7, HBD 4, PSA 155.64, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(C(=O)NCc4ccncc4)cc32)cc1
InChIKey: TTYSGEABGJKUIS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 450.48, ALogP 1.43, HBA 7, HBD 4, PSA 155.64, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3cccc(/C=C/c4ccc(O)cc4)c32)cc1
InChIKey: QWDDDJCUNVNKDY-QPJJXVBHSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 434.48, ALogP 2.98, HBA 6, HBD 4, PSA 133.88, QED 0.36
Compound (SMILES): CC(C)C1CCC(N2CCC(C(=O)NCc3ccccc3)(c3ccccc3)CC2)CC1
InChIKey: TZINXQGFSMEYPR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 418.63, ALogP 5.55, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): CNC(=O)C1(c2ccccc2)CCN(C2CCC(C(C)C)CC2)CC1
InChIKey: MBUHOVJAFHBTTO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.53, ALogP 3.98, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N(CCO)CCO)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: NOQHTKIAYNHEKU-DROVPKGLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 18700 nM (pChEMBL 4.728000164031982)
Descriptors: MW 535.59, ALogP 0.54, HBA 11, HBD 4, PSA 163.06, QED 0.25
Compound (SMILES): CC(C)(C)C1CCC(N2CCC3(CC2)C(=O)NCc2cc(F)ccc23)CC1
InChIKey: YAVIYNBTNRCQNL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 372.53, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N(C)CCCC(=O)O)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: BRYZLAMDURDEJP-MNORPUJZSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 547.6, ALogP 2.05, HBA 10, HBD 3, PSA 159.9, QED 0.3
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N(C)CC(=O)OC(C)(C)C)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: PGPKURMRXHXCLQ-XXMWCZBZSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 575.66, ALogP 2.53, HBA 11, HBD 2, PSA 148.9, QED 0.27
Compound (SMILES): Nc1nc(OCC2CCCCC2)c2nc[nH]c2n1
InChIKey: MWGXGTJJAOZBNW-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of full length pin1 (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 5686.5 nM (pChEMBL 5.25)
Descriptors: MW 247.3, ALogP 1.89, HBA 5, HBD 2, PSA 89.71, QED 0.86
Compound (SMILES): CCCCCCCOc1nc(N)nc2[nH]cnc12
InChIKey: LHMKLJDQVMCLIP-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: Inhibition of AGT activity to 50% of control rate in HT-29 cell extract
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.32, ALogP 2.28, HBA 5, HBD 2, PSA 89.71, QED 0.73
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3c(F)c(F)c(F)c(F)c23)C1(C)C
InChIKey: QZLZVRDMGYFIQN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 411.44, ALogP 5.49, HBA 3, HBD 0, PSA 31.23, QED 0.29
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccccc23)C1(C)C
InChIKey: NQTMRZNYLIGQCF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 339.48, ALogP 4.93, HBA 3, HBD 0, PSA 31.23, QED 0.74
Compound (SMILES): CN(C)S(=O)(=O)N(C)[C@@H]1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
InChIKey: MCDBKPBDTVBVTL-CQSZACIVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.5, ALogP 0.59, HBA 7, HBD 2, PSA 124.84, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(C(=O)NCCCn4ccnc4)cc32)cc1
InChIKey: ADGOSWMTFHSWDE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 467.51, ALogP 1.12, HBA 8, HBD 4, PSA 160.57, QED 0.29
Compound (SMILES): CN(C)C(=O)c1ccc2c(c1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: DKXHWVOIGOXEOZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 387.42, ALogP 0.8, HBA 6, HBD 3, PSA 133.96, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(C(=O)NCCc4c[nH]cn4)cc32)cc1
InChIKey: CQSUILWVYSOEJC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 453.48, ALogP 0.8, HBA 7, HBD 5, PSA 171.43, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3cccc(OCCc4ccncc4)c32)cc1
InChIKey: VCOWHBUZIGPHJQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 437.48, ALogP 2.12, HBA 7, HBD 3, PSA 135.77, QED 0.48
Compound (SMILES): CC(C)C1CCC(N2CCC3(CC2)C(=O)NCc2cc(F)ccc23)CC1
InChIKey: CQBACSJGNXXJCS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 358.5, ALogP 4, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CC(C)(C)C1CCC(N2CCC3(CC2)C(=O)NCc2ccccc23)CC1
InChIKey: NKQWPIBQHVKIOM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 354.54, ALogP 4.25, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N(C)C2CCN(C)C2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: VMVBIIWTAIKIMP-IOLZJUMPSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 544.65, ALogP 1.89, HBA 10, HBD 2, PSA 125.84, QED 0.39
Compound (SMILES): CC(C)C1CCC(N2CCC3(CC2)C(=O)NCc2ccccc23)CC1
InChIKey: LQPUWGBXGMGDOV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.51, ALogP 3.86, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N(C)CCCN2CCN(c3ccc(OC)cc3)CC2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: YEYVXHYGKVILFJ-FONYHGRDSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 693.84, ALogP 3.41, HBA 12, HBD 2, PSA 138.31, QED 0.27
Compound (SMILES): Nc1nc(OCC2=CCCC2)c2nc[nH]c2n1
InChIKey: BSCBVJDZICZHJY-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: concentration required to reduce AGT activity to 50% of control rate in intact HT-29 human colorectal carcinoma cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 231.26, ALogP 1.42, HBA 5, HBD 2, PSA 89.71, QED 0.78
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)OCCN3C(=O)Nc2ccc(C)cc2)ccn1
InChIKey: ZVVSVJWTXJEMLP-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 418.45, ALogP 3.97, HBA 5, HBD 2, PSA 92.79, QED 0.67
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)Nc5ccncc5)cccc4c3)c2cc1OC
InChIKey: PHUIVAKJVUJLDO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 451.48, ALogP 5.84, HBA 6, HBD 1, PSA 82.57, QED 0.35
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc4c(cc23)OCO4)C1(C)C
InChIKey: XRCNHDKTUWVWGJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 383.49, ALogP 4.66, HBA 5, HBD 0, PSA 49.69, QED 0.72
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C
InChIKey: JQIFSYRTTKZQMY-UNHORJANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV1 protease V82A mutant
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 801.05, ALogP 4.41, HBA 8, HBD 6, PSA 189.12, QED 0.1
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](CC1CCCCC1)[C@H](O)[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C
InChIKey: GOFBMDJZIXCQGV-UNHORJANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV1 protease V82A mutant
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 807.09, ALogP 5.14, HBA 8, HBD 6, PSA 189.12, QED 0.11
Compound (SMILES): NC(=O)c1ccc2c(c1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: VSUTYZGOLFXQDG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 359.37, ALogP 0.2, HBA 6, HBD 4, PSA 156.74, QED 0.57
Compound (SMILES): CC(C)CC(=O)c1ccc2c(c1)/C(=C/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: VNLUDQKOXAUGAO-BOPFTXTBSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 399.47, ALogP 2.97, HBA 5, HBD 3, PSA 118.36, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3cccc(Oc4ccccc4)c32)cc1
InChIKey: WOUDREXVBSUATL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 408.44, ALogP 2.89, HBA 6, HBD 3, PSA 122.88, QED 0.56
Compound (SMILES): CC(C)(C)C1CCC(N2CCC3(CC2)C(=O)N(Cc2ccccc2)Cc2cccc(F)c23)CC1
InChIKey: ULJCQGLYNWZIBP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 462.65, ALogP 6.31, HBA 2, HBD 0, PSA 23.55, QED 0.53
Compound (SMILES): CC(C)(C)C1CCC(N2CCC3(CC2)C(=O)N(Cc2ccccc2)Cc2cc(F)ccc23)CC1
InChIKey: ZIIJXESCDVHNCX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 462.65, ALogP 6.31, HBA 2, HBD 0, PSA 23.55, QED 0.53
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N(CCCN(C)C)CCCN(C)C)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: MJGFRIGAWUDYJU-IHIZDZNISA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 617.78, ALogP 2.46, HBA 11, HBD 2, PSA 129.08, QED 0.25
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N(C)CCCN2CCN(C)CC2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: AARBAVYWWQCGFS-BXQOSRMJSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 601.74, ALogP 1.82, HBA 11, HBD 2, PSA 129.08, QED 0.31
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N(C)CCCN2CCOCC2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: REEDYMUWVHJJRM-XYOXHLLKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 588.7, ALogP 1.91, HBA 11, HBD 2, PSA 135.07, QED 0.32
Compound (SMILES): CC(C)(C)C1CCC(N2CCC3(CC2)C(=O)N(Cc2ccccc2)Cc2ccccc23)CC1
InChIKey: VNICAVLHEOTYOU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 444.66, ALogP 6.17, HBA 2, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)OCCN3C(=O)Nc2ccc(Cl)cc2)ccn1
InChIKey: YCNZMGUAVHXPOS-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 438.87, ALogP 4.32, HBA 5, HBD 2, PSA 92.79, QED 0.63
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)Nc5cccnc5)cccc4c3)c2cc1OC
InChIKey: BVGNPHZIUYGPRQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 451.48, ALogP 5.84, HBA 6, HBD 1, PSA 82.57, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)N2CCOc3cc(Oc4ncnc5[nH]ccc45)ccc32)cc1
InChIKey: DLDOXZCZZRNZNZ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 401.43, ALogP 4.49, HBA 5, HBD 2, PSA 92.37, QED 0.53
Compound (SMILES): NC(=O)c1c(NC(=O)CN2C(=O)CCC2=O)sc2c1CCC2
InChIKey: KHBZGSPGIADNNV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by FRET assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 321.36, ALogP 0.42, HBA 5, HBD 2, PSA 109.57, QED 0.78
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)Nc3ccccc3)c2C(N)=O)CO1
InChIKey: IDYHRMITSUOUJS-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by Panvera FRET-based assay
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 345.42, ALogP 3.34, HBA 4, HBD 3, PSA 93.45, QED 0.8
Compound (SMILES): CCCCn1c(-c2ccccc2)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: WFEZMDMNDVDXDW-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by FRET assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 337.38, ALogP 2.14, HBA 6, HBD 1, PSA 77.09, QED 0.62
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(O)c(O)cc23)C1(C)C
InChIKey: BVHUBSXFEBLDQD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 371.48, ALogP 4.34, HBA 5, HBD 2, PSA 71.69, QED 0.62
Compound (SMILES): CCC1(CC)C(=O)N(c2ccc(C#N)cc2)C1=O
InChIKey: HMFRNLRWFDIHSV-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase after 20 mins
Measurement: Ki = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 242.28, ALogP 2.24, HBA 3, HBD 0, PSA 61.17, QED 0.6
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C
InChIKey: QPVWMQXBTCSLCB-UNHORJANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV1 protease V82A mutant
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 795, ALogP 3.69, HBA 8, HBD 6, PSA 189.12, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc4[nH]nc(Cl)c4c32)cc1
InChIKey: BLLCSZQROQEYPS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 390.81, ALogP 1.63, HBA 6, HBD 4, PSA 142.33, QED 0.5
Compound (SMILES): CC(C)COC(=O)c1ccc2c(c1)/C(=C/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: FOTACNUKABBYFV-YVLHZVERSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 415.47, ALogP 2.55, HBA 6, HBD 3, PSA 127.59, QED 0.49
Compound (SMILES): COC(=O)c1ccc2c(c1)/C(=C/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: FUPOZFLWFNCROX-ZROIWOOFSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 373.39, ALogP 1.53, HBA 6, HBD 3, PSA 127.59, QED 0.55
Compound (SMILES): CC(C)Oc1cccc2c1/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: TZDZZJYFKROBLK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 374.42, ALogP 1.89, HBA 6, HBD 3, PSA 122.88, QED 0.69
Compound (SMILES): CCN(CC)CCN(C)/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: XLQIJCZSMNRDNB-CFSRXDOHSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 560.69, ALogP 2.53, HBA 10, HBD 2, PSA 125.84, QED 0.32
Compound (SMILES): CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)[C@@H](O)CC[C@@H]12)CCN(CC)CC
InChIKey: NFAZGJGXBSQDSG-XYOXHLLKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 574.72, ALogP 2.92, HBA 10, HBD 2, PSA 125.84, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCOc2cc(Oc3ncnc4[nH]ccc34)ccc21
InChIKey: WKYGYDSSKPUCLH-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 421.84, ALogP 4.83, HBA 5, HBD 2, PSA 92.37, QED 0.49
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccc(Cl)cc3)c2cc1C(N)=O
InChIKey: PKFMTQRFZPFQOL-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 504.93, ALogP 5.22, HBA 6, HBD 2, PSA 116.01, QED 0.38
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccc(C)cc3)c2cc1C(N)=O
InChIKey: CEIYRBYXRSULDG-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 484.51, ALogP 4.87, HBA 6, HBD 2, PSA 116.01, QED 0.42
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)Nc5ccccn5)cccc4c3)c2cc1OC
InChIKey: AFNDEYWFNPXTKJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 451.48, ALogP 5.84, HBA 6, HBD 1, PSA 82.57, QED 0.35
Compound (SMILES): COc1cc2c(cc1O)c(C(=O)C1C(C)(C)C1(C)C)cn2CC1CCOCC1
InChIKey: YGUUURKMKPALCH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 385.5, ALogP 4.65, HBA 5, HBD 1, PSA 60.69, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc4[nH]ncc4c32)cc1
InChIKey: NUZXCSHGBWCGDO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 356.37, ALogP 0.98, HBA 6, HBD 4, PSA 142.33, QED 0.52
Compound (SMILES): Cc1c([N+](=O)[O-])ccc2c1/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: BSGDITXDAFMGGS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 375.37, ALogP 1.32, HBA 7, HBD 3, PSA 156.79, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccc(C(=O)O)cc32)cc1
InChIKey: HGAFXPHIIHJZEB-JYRVWZFOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 359.36, ALogP 1.44, HBA 5, HBD 4, PSA 138.59, QED 0.61
Compound (SMILES): CCOc1cccc2c1/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: PHBYLJJSRMJTRE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 360.4, ALogP 1.5, HBA 6, HBD 3, PSA 122.88, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(S(=O)(=O)O)cc32)cc1
InChIKey: HEPUDXNQFWKBLI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 396.41, ALogP 0.35, HBA 7, HBD 4, PSA 168.02, QED 0.43
Compound (SMILES): CC(C)C1CCC(N2CCC3(CC2)C(=O)N(Cc2ccccc2)Cc2cc(F)ccc23)CC1
InChIKey: KSUWDLKOGPDHMR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 448.63, ALogP 5.92, HBA 2, HBD 0, PSA 23.55, QED 0.58