lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Oc2cccc3ccccc23)CC1
InChIKey: SAVFVEFYMIPDEM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-1 transfected in HEK293 cells using AMC arachidonyl amide as substrate preincubated for 50 mins followed by substrate addition measured after 4 hrs by fluorescence assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 419.53, ALogP 4.15, HBA 5, HBD 1, PSA 54.04, QED 0.58
Compound (SMILES): Cc1ccccc1N1CCN(CCCNC(=O)Oc2cccc3ccccc23)CC1.Cl
InChIKey: DYHLCADQPGGYMW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-1 transfected in HEK293 cells using AMC arachidonyl amide as substrate preincubated for 50 mins followed by substrate addition measured after 4 hrs by fluorescence assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 403.53, ALogP 4.45, HBA 4, HBD 1, PSA 44.81, QED 0.62
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2C(F)(F)F)CC1)Oc1cccc2ccccc12
InChIKey: MBWOKCNMOOTYJQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-1 transfected in HEK293 cells using AMC arachidonyl amide as substrate preincubated for 50 mins followed by substrate addition measured after 4 hrs by fluorescence assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 457.5, ALogP 5.16, HBA 4, HBD 1, PSA 44.81, QED 0.52
Compound (SMILES): Cl.O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1ccc(F)c2ccccc12
InChIKey: OBUPBKOBSHXJAT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-1 transfected in HEK293 cells using AMC arachidonyl amide as substrate preincubated for 50 mins followed by substrate addition measured after 4 hrs by fluorescence assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 490.41, ALogP 5.98, HBA 4, HBD 1, PSA 44.81, QED 0.41
Compound (SMILES): COc1ccc(OC(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c2ccccc12.Cl
InChIKey: ZFKKIUPIARBYRT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-1 transfected in HEK293 cells using AMC arachidonyl amide as substrate preincubated for 50 mins followed by substrate addition measured after 4 hrs by fluorescence assay
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 502.44, ALogP 5.85, HBA 5, HBD 1, PSA 54.04, QED 0.39
Compound (SMILES): Cl.O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1ccc(O)c2ccccc12
InChIKey: UFKBDQLFRVEJGD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-1 transfected in HEK293 cells using AMC arachidonyl amide as substrate preincubated for 50 mins followed by substrate addition measured after 4 hrs by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 488.42, ALogP 5.54, HBA 5, HBD 2, PSA 65.04, QED 0.43
Compound (SMILES): Cl.O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1ccc(C(=O)O)c2ccccc12
InChIKey: LPJCPRFQXVCSKU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-1 transfected in HEK293 cells using AMC arachidonyl amide as substrate preincubated for 50 mins followed by substrate addition measured after 4 hrs by fluorescence assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 516.43, ALogP 5.54, HBA 5, HBD 2, PSA 82.11, QED 0.38
Compound (SMILES): Cl.NC(=O)c1ccc(OC(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c2ccccc12
InChIKey: MELPQKYOKCNEFX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-1 transfected in HEK293 cells using AMC arachidonyl amide as substrate preincubated for 50 mins followed by substrate addition measured after 4 hrs by fluorescence assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 515.44, ALogP 4.94, HBA 5, HBD 2, PSA 87.9, QED 0.42
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1ccccc1
InChIKey: HAABFBIZZCRWSI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-1 transfected in HEK293 cells using AMC arachidonyl amide as substrate preincubated for 50 mins followed by substrate addition measured after 4 hrs by fluorescence assay
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 422.36, ALogP 4.68, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1cccc2c1CCCC2
InChIKey: XDOOZCXRMFPQEM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-1 transfected in HEK293 cells using AMC arachidonyl amide as substrate preincubated for 50 mins followed by substrate addition measured after 4 hrs by fluorescence assay
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 476.45, ALogP 5.56, HBA 4, HBD 1, PSA 44.81, QED 0.53
Compound (SMILES): Cl.O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1cccc2c1OCCO2
InChIKey: PJXTUEAYKNCWFN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-1 transfected in HEK293 cells using AMC arachidonyl amide as substrate preincubated for 50 mins followed by substrate addition measured after 4 hrs by fluorescence assay
Measurement: IC50 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 480.39, ALogP 4.46, HBA 6, HBD 1, PSA 63.27, QED 0.59
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)OC1CCCc2ccccc21
InChIKey: CTENGUOYEBIGPA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHOK1 cells assessed as cAMP levels preincubated for 10 mins followed by addition of adenylyl cyclase activator NKH 477 measured after 45 mins by HTRF functional assay
Measurement: EC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 476.45, ALogP 5.7, HBA 4, HBD 1, PSA 44.81, QED 0.52
Compound (SMILES): Cl.O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1cccc2sccc12
InChIKey: RNKPXALUZYANRT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-1 transfected in HEK293 cells using AMC arachidonyl amide as substrate preincubated for 50 mins followed by substrate addition measured after 4 hrs by fluorescence assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 478.45, ALogP 5.9, HBA 5, HBD 1, PSA 44.81, QED 0.43
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1cccc2[nH]ccc12
InChIKey: QRRARQIWJKGPKE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-1 transfected in HEK293 cells using AMC arachidonyl amide as substrate preincubated for 50 mins followed by substrate addition measured after 4 hrs by fluorescence assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 461.39, ALogP 5.17, HBA 4, HBD 2, PSA 60.6, QED 0.48
Compound (SMILES): Cl.O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1cccc2[nH]cnc12
InChIKey: WEPKFXLEEGTYON-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-1 transfected in HEK293 cells using AMC arachidonyl amide as substrate preincubated for 50 mins followed by substrate addition measured after 4 hrs by fluorescence assay
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 462.38, ALogP 4.56, HBA 5, HBD 2, PSA 73.49, QED 0.5
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1cccc2ccccc12
InChIKey: SWMONNLADWPHPX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using AMC arachidonyl amide as substrate pre-incubated for 50 mins followed by substrate addition and measured after 30 mins by fluorescence method
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 472.42, ALogP 5.84, HBA 4, HBD 1, PSA 44.81, QED 0.44
Compound (SMILES): CCc1ccc2c(c1)/C(=C1/SC(=N)NC1=O)C(=O)N2
InChIKey: ADZCRCURJYAQHM-KTKRTIGZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 subtype B protease
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 273.32, ALogP 1.71, HBA 4, HBD 3, PSA 82.05, QED 0.68
Compound (SMILES): CCc1cccc2c1NC(=O)/C2=C1\SC(=N)NC1=O
InChIKey: QQGUSDNSQZVNMU-NTMALXAHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 subtype B protease
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 273.32, ALogP 1.71, HBA 4, HBD 3, PSA 82.05, QED 0.68
Compound (SMILES): Cc1ccc(/N=C2/NC(=O)/C(=C3/C(=O)Nc4ccccc43)S2)c(C)c1
InChIKey: WFGDIAGRZUQYOJ-NXVVXOECSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 subtype B protease
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 349.42, ALogP 3.52, HBA 4, HBD 2, PSA 70.56, QED 0.77
Compound (SMILES): O=C1N/C(=N/c2cccc(O)c2)S/C1=C1\C(=O)Nc2ccccc21
InChIKey: QBPWXUQYOYYVHP-YPKPFQOOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 subtype B protease
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 337.36, ALogP 2.61, HBA 5, HBD 3, PSA 90.79, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](O)[C@H](Cc2ccccc2)n2cc(COC(=O)N[C@H]3Cc4ccccc4[C@H]3O)nn2)cc1
InChIKey: SBBYGVNSLWBXFB-IHZBLBIESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using Pr SF-2-WTQ7K-Pr as substrate after 24 hrs by LC/MS-MS analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 649.77, ALogP 3.62, HBA 10, HBD 3, PSA 156.11, QED 0.18
Compound (SMILES): O=C(O)/C=C/c1ccc2c(c1)CC(=O)N2Cc1ccc2c(c1C(=O)O)OCO2
InChIKey: MQBFSYDRMCIJRE-QHHAFSJGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase using DIG/biotin-tagged annealed U5 LTR sequence oligonucleotides as substrate after 2 hrs by 3-processing strand transfer combined assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 381.34, ALogP 2.3, HBA 5, HBD 2, PSA 113.37, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](O)[C@H](Cc2ccccc2)n2cc(CNC(=O)c3ccc(CNC(=O)OC(C)(C)C)cc3)nn2)cc1
InChIKey: XHKGWTXTLQTTQA-TWJUONSBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease after 48 hrs by micro-titer plate assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 706.87, ALogP 4.69, HBA 10, HBD 3, PSA 164.98, QED 0.15
Compound (SMILES): Cc1nc2ccccc2n1C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: XTBMGQICBMRHTA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1alpha from CCR5 receptor (unknown origin) expressed in HEK293 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 409.58, ALogP 6.2, HBA 3, HBD 0, PSA 21.06, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)N=[N+]=[N-])cc1
InChIKey: HURPLKNUDKRSLF-LEWJYISDSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using Pr SF-2-WTQ7K-Pr as substrate after 24 hrs by LC/MS-MS analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 432.55, ALogP 3.62, HBA 5, HBD 1, PSA 115.6, QED 0.33
Compound (SMILES): C#CCCCOc1ccc(C(=O)OC)cc1
InChIKey: KTUAXRUCLIYEJZ-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using Pr SF-2-WTQ7K-Pr as substrate after 24 hrs by LC/MS-MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.25, ALogP 2.27, HBA 3, HBD 0, PSA 35.53, QED 0.43
Compound (SMILES): C#CCOC(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: WPVACLDCXPZLGL-NEPJUHHUSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using Pr SF-2-WTQ7K-Pr as substrate after 24 hrs by LC/MS-MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.25, ALogP 1, HBA 3, HBD 2, PSA 58.56, QED 0.75
Compound (SMILES): C#CCOC(=O)N[C@@H](CO)C(=O)OC
InChIKey: HXNQQAKPRHSCKL-LURJTMIESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using Pr SF-2-WTQ7K-Pr as substrate after 24 hrs by LC/MS-MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 201.18, ALogP -1.12, HBA 5, HBD 2, PSA 84.86, QED 0.44
Compound (SMILES): C#CC(C)(C)NC(=O)c1ccc(OC)cc1
InChIKey: AMEGQBUWQVQJSA-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using Pr SF-2-WTQ7K-Pr as substrate after 24 hrs by LC/MS-MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 217.27, ALogP 1.84, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): C#CCCCN1CCN(c2ccccc2OC)CC1
InChIKey: PCXRJKYDOAQMRX-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using Pr SF-2-WTQ7K-Pr as substrate after 24 hrs by LC/MS-MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.36, ALogP 2.23, HBA 3, HBD 0, PSA 15.71, QED 0.59
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2nccc(OCCOCCOCCOCCOCCOCCn3cc(COCCOCCOCCOCCNc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])nn3)c12
InChIKey: AONRLXDMWMDCFP-KXQOOQHDSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 JRFL gp120 assessed as reduction in CD4/gp 120 complex formation incubated for 1 hr by ELISA
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1079.13
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)C(Cc1ccccc1)N(C(=O)OC)[C@H]1CCC(=O)N1)S(=O)(=O)c1cccc2ncsc12
InChIKey: GUJUZLBRSNYDQP-HKXBCVAQSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Binding affinity to wild type HIV1 protease
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 588.75, ALogP 3.61, HBA 8, HBD 2, PSA 129.14, QED 0.33
Compound (SMILES): CC(C)(O)Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1
InChIKey: LAYMXNJSUDFINH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 480.01, ALogP 4.14, HBA 6, HBD 2, PSA 83.28, QED 0.57
Compound (SMILES): CN(C)CCn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1
InChIKey: MIELHCGANGLYOP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 479.03, ALogP 3.93, HBA 6, HBD 1, PSA 66.29, QED 0.58
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1ccc(-c3cnn(CCN4CCCC4)c3)cc1)CC2
InChIKey: AXGBNOWDDQXXDR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 505.07, ALogP 4.47, HBA 6, HBD 1, PSA 66.29, QED 0.54
Compound (SMILES): CN1c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2CS1(=O)=O
InChIKey: SRMSEKPITZQWRD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 446.96, ALogP 2.79, HBA 5, HBD 1, PSA 82.61, QED 0.77
Compound (SMILES): CN1c2cc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)ccc2CS1(=O)=O
InChIKey: RLVURTZJQZIODI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 446.96, ALogP 2.79, HBA 5, HBD 1, PSA 82.61, QED 0.77
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)COC(=O)N4)cc2)cn1
InChIKey: KQBZMDCNLVOJPZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 423.9, ALogP 3.88, HBA 6, HBD 1, PSA 72.28, QED 0.69
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)CNC(=O)O4)cc2)cn1
InChIKey: ORKBDPRQJKIQTC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 423.9, ALogP 3.88, HBA 6, HBD 1, PSA 72.28, QED 0.69
Compound (SMILES): CN1c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)OC(=O)NC4(C)C)cc2CS1(=O)=O
InChIKey: AIOXFJJODLAAIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 476.99, ALogP 3.54, HBA 6, HBD 1, PSA 91.84, QED 0.71
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)NCNC4=O)cc2)cn1
InChIKey: ZLJBWVWHTDCWFO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 422.92, ALogP 2.82, HBA 6, HBD 2, PSA 75.08, QED 0.68
Compound (SMILES): COC1Oc2ccccc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: FYSHMMQVBJOBQL-GXDHUFHOSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 360.39, ALogP 1.88, HBA 6, HBD 2, PSA 107.72, QED 0.81
Compound (SMILES): COC1Oc2ccccc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1
InChIKey: ZLXXFCBZQVBEGW-GXDHUFHOSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: IC50 = 39800 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.39, ALogP 1.88, HBA 6, HBD 2, PSA 107.72, QED 0.81
Compound (SMILES): COC1Oc2ccccc2C(=O)/C1=C\Nc1ccccc1S(N)(=O)=O
InChIKey: VGOFKXDIEPLVHO-ZRDIBKRKSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: IC50 = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 360.39, ALogP 1.88, HBA 6, HBD 2, PSA 107.72, QED 0.81
Compound (SMILES): COC1Oc2ccc(F)cc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: OECZQMOQUOWWLX-NTEUORMPSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine tissue non-specific alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 378.38, ALogP 2.02, HBA 6, HBD 2, PSA 107.72, QED 0.79
Compound (SMILES): COC1Oc2ccc(F)cc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1
InChIKey: RQVVPIPKLIKWED-NTEUORMPSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine tissue non-specific alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 378.38, ALogP 2.02, HBA 6, HBD 2, PSA 107.72, QED 0.79
Compound (SMILES): COC1Oc2ccc(F)cc2C(=O)/C1=C\Nc1ccccc1S(N)(=O)=O
InChIKey: AGNFPBQNEURDON-FMIVXFBMSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine tissue non-specific alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 378.38, ALogP 2.02, HBA 6, HBD 2, PSA 107.72, QED 0.79
Compound (SMILES): COC1Oc2ccc(Cl)cc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: MOSIWAHMPGPLCK-NTEUORMPSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: IC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 394.84, ALogP 2.53, HBA 6, HBD 2, PSA 107.72, QED 0.77
Compound (SMILES): COC1Oc2ccc(Cl)cc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1
InChIKey: DLBFXZAEMBXDEC-NTEUORMPSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: IC50 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 394.84, ALogP 2.53, HBA 6, HBD 2, PSA 107.72, QED 0.77
Compound (SMILES): COC1Oc2ccc(Cl)cc2C(=O)/C1=C\Nc1ccccc1S(N)(=O)=O
InChIKey: NHZDSMGJVGSQFC-FMIVXFBMSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 394.84, ALogP 2.53, HBA 6, HBD 2, PSA 107.72, QED 0.77
Compound (SMILES): COC1Oc2c(Cl)cc(Cl)cc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: HXGKLYGSHKDZBI-MDWZMJQESA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine tissue non-specific alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 429.28, ALogP 3.18, HBA 6, HBD 2, PSA 107.72, QED 0.72
Compound (SMILES): COC1Oc2c(Cl)cc(Cl)cc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1
InChIKey: WDGBCCRYXXLKOI-MDWZMJQESA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine tissue non-specific alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 429.28, ALogP 3.18, HBA 6, HBD 2, PSA 107.72, QED 0.72
Compound (SMILES): COC1Oc2c(Cl)cc(Cl)cc2C(=O)/C1=C\Nc1ccccc1S(N)(=O)=O
InChIKey: MHCMIDALKUWNCA-DHZHZOJOSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine tissue non-specific alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: IC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 429.28, ALogP 3.18, HBA 6, HBD 2, PSA 107.72, QED 0.72
Compound (SMILES): COC1Oc2ccc(C)cc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: IYINWVGHOYRCNP-XNTDXEJSSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine tissue non-specific alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: IC50 = 8170 nM (pChEMBL 5.090000152587891)
Descriptors: MW 374.42, ALogP 2.19, HBA 6, HBD 2, PSA 107.72, QED 0.79
Compound (SMILES): COC1Oc2ccc(C)cc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1
InChIKey: DQVFDMCLWLDIJD-XNTDXEJSSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: IC50 = 6560 nM (pChEMBL 5.179999828338623)
Descriptors: MW 374.42, ALogP 2.19, HBA 6, HBD 2, PSA 107.72, QED 0.79
Compound (SMILES): COC1Oc2ccc(C)cc2C(=O)/C1=C\Nc1ccccc1S(N)(=O)=O
InChIKey: LACMUKRBDRISHX-JLHYYAGUSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine tissue non-specific alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 374.42, ALogP 2.19, HBA 6, HBD 2, PSA 107.72, QED 0.79
Compound (SMILES): CC(C)OC1Oc2ccccc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: PMFOXZVNMQLVKT-LFIBNONCSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine tissue non-specific alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: IC50 = 47060 nM (pChEMBL 4.329999923706055)
Descriptors: MW 388.45, ALogP 2.66, HBA 6, HBD 2, PSA 107.72, QED 0.76
Compound (SMILES): CC(C)OC1Oc2ccccc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1
InChIKey: FCYSNJANGIWNSL-LFIBNONCSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 388.45, ALogP 2.66, HBA 6, HBD 2, PSA 107.72, QED 0.76
Compound (SMILES): CCCCOC1Oc2ccccc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: FCRUJYDVTBVQOD-GHRIWEEISA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine tissue non-specific alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 402.47, ALogP 3.05, HBA 6, HBD 2, PSA 107.72, QED 0.54
Compound (SMILES): CCCCOC1Oc2ccccc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1
InChIKey: DYGQAEBFAYNYOG-GHRIWEEISA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine tissue non-specific alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: IC50 = 77800 nM (pChEMBL 4.110000133514404)
Descriptors: MW 402.47, ALogP 3.05, HBA 6, HBD 2, PSA 107.72, QED 0.54
Compound (SMILES): CCOC1Oc2ccccc2C(=O)/C1=C\Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIKey: PPMZPBIRIUZHLT-XDJHFCHBSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins
Measurement: IC50 = 15180 nM (pChEMBL 4.820000171661377)
Descriptors: MW 451.5, ALogP 3.82, HBA 7, HBD 2, PSA 106.62, QED 0.53
Compound (SMILES): CCOC1Oc2ccccc2C(=O)/C1=C\Nc1ccc(S(=O)(=O)Nc2ccc(OC)nn2)cc1
InChIKey: MKYGOBOLRVMHFB-NBVRZTHBSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 482.52, ALogP 3.22, HBA 9, HBD 2, PSA 128.74, QED 0.47
Compound (SMILES): Cc1noc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: YZMQISQFDHASPC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium levels measured for 1 hr by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 369.39, ALogP 4.69, HBA 4, HBD 1, PSA 72.56, QED 0.65
Compound (SMILES): Cc1cc(COc2ccc(CCC(=O)O)c(F)c2)cc(-c2c(C)noc2C)c1
InChIKey: KKGAZKMIKINFSK-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by FLIPR calcium flux assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 383.42, ALogP 5, HBA 4, HBD 1, PSA 72.56, QED 0.62
Compound (SMILES): Cc1noc(C)c1-c1cc(F)cc(COc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: NYSYEUNCVYOPGR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by FLIPR calcium flux assay
Measurement: EC50 = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 387.38, ALogP 4.83, HBA 4, HBD 1, PSA 72.56, QED 0.63
Compound (SMILES): Cc1noc(C)c1-c1cc(Cl)cc(COc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: KXGRGXKWQUHYJG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by FLIPR calcium flux assay
Measurement: EC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 403.84, ALogP 5.35, HBA 4, HBD 1, PSA 72.56, QED 0.58
Compound (SMILES): Cc1noc(C)c1-c1cc(COc2ccc(CCC(=O)O)c(F)c2)cc(C(F)(F)F)c1
InChIKey: PVOVBFSDQCELDT-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by FLIPR calcium flux assay
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 437.39, ALogP 5.71, HBA 4, HBD 1, PSA 72.56, QED 0.48
Compound (SMILES): Cc1noc(C)c1-c1ccc(F)c(COc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: YGMBZCXYSXAVJX-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by FLIPR calcium flux assay
Measurement: EC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 387.38, ALogP 4.83, HBA 4, HBD 1, PSA 72.56, QED 0.63
Compound (SMILES): Cc1noc(C)c1-c1ccc(Cl)c(COc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: AJENGYPIQBYJOV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by FLIPR calcium flux assay
Measurement: EC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 403.84, ALogP 5.35, HBA 4, HBD 1, PSA 72.56, QED 0.58
Compound (SMILES): COc1ccc(-c2c(C)noc2C)cc1COc1ccc(CCC(=O)O)c(F)c1
InChIKey: PGTVGIDWZYPQSP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by FLIPR calcium flux assay
Measurement: EC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 399.42, ALogP 4.7, HBA 5, HBD 1, PSA 81.79, QED 0.59
Compound (SMILES): Cc1noc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1F
InChIKey: WSWQIAAIHPPSAZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by FLIPR calcium flux assay
Measurement: EC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 387.38, ALogP 4.83, HBA 4, HBD 1, PSA 72.56, QED 0.63
Compound (SMILES): Cc1noc(C)c1-c1cc(COc2ccc(CCC(=O)O)c(F)c2)ccc1F
InChIKey: INALJTKHECMMJF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by FLIPR calcium flux assay
Measurement: EC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 387.38, ALogP 4.83, HBA 4, HBD 1, PSA 72.56, QED 0.63
Compound (SMILES): Cc1noc(C)c1-c1cc(COc2ccc(CCC(=O)O)c(F)c2)ccc1Cl
InChIKey: JCFYHERKXJTSGF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by FLIPR calcium flux assay
Measurement: EC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 403.84, ALogP 5.35, HBA 4, HBD 1, PSA 72.56, QED 0.58
Compound (SMILES): COc1ccc(COc2ccc(CCC(=O)O)c(F)c2)cc1-c1c(C)noc1C
InChIKey: YBEAEJXJLIFDLL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by FLIPR calcium flux assay
Measurement: EC50 = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 399.42, ALogP 4.7, HBA 5, HBD 1, PSA 81.79, QED 0.59
Compound (SMILES): COc1cc(COc2ccc(CCC(=O)O)c(F)c2)cc(-c2c(C)noc2C)c1
InChIKey: ZYOYCYZGONINLQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by FLIPR calcium flux assay
Measurement: EC50 = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 399.42, ALogP 4.7, HBA 5, HBD 1, PSA 81.79, QED 0.59
Compound (SMILES): CCOc1cc(COc2ccc(CCC(=O)O)c(F)c2)cc(-c2c(C)noc2C)c1
InChIKey: ZNNLKTSPOXLOST-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by FLIPR calcium flux assay
Measurement: EC50 = 69.1 nM (pChEMBL 7.159999847412109)
Descriptors: MW 413.45, ALogP 5.09, HBA 5, HBD 1, PSA 81.79, QED 0.53
Compound (SMILES): CCCOc1cc(COc2ccc(CCC(=O)O)c(F)c2)cc(-c2c(C)noc2C)c1
InChIKey: FFGROOQSBVVGEZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by FLIPR calcium flux assay
Measurement: EC50 = 96.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 427.47, ALogP 5.48, HBA 5, HBD 1, PSA 81.79, QED 0.46
Compound (SMILES): Cc1noc(C)c1-c1cc(COc2ccc(CCC(=O)O)c(F)c2)cc(OC(C)C)c1
InChIKey: WYHNULMHSQLGII-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by FLIPR calcium flux assay
Measurement: EC50 = 79.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 427.47, ALogP 5.48, HBA 5, HBD 1, PSA 81.79, QED 0.49
Compound (SMILES): CCCCOc1cc(COc2ccc(CCC(=O)O)c(F)c2)cc(-c2c(C)noc2C)c1
InChIKey: WHSACJQNNLJZFS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by FLIPR calcium flux assay
Measurement: EC50 = 89.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 441.5, ALogP 5.87, HBA 5, HBD 1, PSA 81.79, QED 0.37
Compound (SMILES): Cc1noc(C)c1-c1cc(COc2ccc(CCC(=O)O)c(F)c2)cc(OCC(C)C)c1
InChIKey: BJMZEBLXIDSJDR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by FLIPR calcium flux assay
Measurement: EC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 441.5, ALogP 5.73, HBA 5, HBD 1, PSA 81.79, QED 0.43
Compound (SMILES): Cc1noc(C)c1-c1cc(COc2ccc(CCC(=O)O)c(F)c2)cc(OCC2CC2)c1
InChIKey: HYXLDXHYPXCVPG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by FLIPR calcium flux assay
Measurement: EC50 = 90.9 nM (pChEMBL 7.039999961853027)
Descriptors: MW 439.48, ALogP 5.48, HBA 5, HBD 1, PSA 81.79, QED 0.45
Compound (SMILES): Cc1noc(C)c1-c1cc(COc2ccc(CCC(=O)O)c(F)c2)cc(OC2CCCC2)c1
InChIKey: ROSISGLBNXNKRR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by FLIPR calcium flux assay
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 453.51, ALogP 6.02, HBA 5, HBD 1, PSA 81.79, QED 0.43
Compound (SMILES): Cc1noc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)n1
InChIKey: CZFPKKDYOUXXKB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by FLIPR calcium flux assay
Measurement: EC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 370.38, ALogP 4.09, HBA 5, HBD 1, PSA 85.45, QED 0.67
Compound (SMILES): Cc1noc(C)c1-c1cncc(COc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: CSJALYANDHLESJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by FLIPR calcium flux assay
Measurement: EC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 370.38, ALogP 4.09, HBA 5, HBD 1, PSA 85.45, QED 0.67
Compound (SMILES): Cc1noc(C)c1-c1cc(COc2ccc(CCC(=O)O)c(F)c2)ccn1
InChIKey: NSACRYWZPSMHSV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by FLIPR calcium flux assay
Measurement: EC50 = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 370.38, ALogP 4.09, HBA 5, HBD 1, PSA 85.45, QED 0.67
Compound (SMILES): Cc1noc(C)c1-c1ccnc(COc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: CASZWEXKOQJTRK-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by FLIPR calcium flux assay
Measurement: EC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 370.38, ALogP 4.09, HBA 5, HBD 1, PSA 85.45, QED 0.67
Compound (SMILES): Cc1noc(C)c1C#Cc1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: UJXGINAWSVVWHR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by FLIPR calcium flux assay
Measurement: EC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 393.41, ALogP 4.43, HBA 4, HBD 1, PSA 72.56, QED 0.63
Compound (SMILES): N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)[C@@H](N)CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DOQJBEDBWAHBPT-XQCXOTTHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of full length human DPP8 expressed in baculovirus infected sf9 cells using Ala-Pro-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 522.56, ALogP 2.72, HBA 6, HBD 1, PSA 142.43, QED 0.34
Compound (SMILES): C[C@H]1C[C@@H](C#N)N(C(=O)[C@@H](N)CC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: HDXZOWGSVDNLMU-LRIFENCASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of full length human DPP8 expressed in baculovirus infected sf9 cells using Ala-Pro-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 495.57, ALogP 2.68, HBA 5, HBD 1, PSA 93.67, QED 0.67
Compound (SMILES): CC1CCN(C(=O)[C@@H](N)CC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1.O=C(O)C(F)(F)F
InChIKey: CWDRBQPOPWLNDL-IAFNJVLHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of full length human DPP8 expressed in baculovirus infected sf9 cells using Ala-Pro-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 470.56, ALogP 2.78, HBA 4, HBD 1, PSA 69.88, QED 0.71
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1CCC(C)C1.O=C(O)C(F)(F)F
InChIKey: BVPPYZMFADGIRV-FAPGMENUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of full length human DPP8 expressed in baculovirus infected sf9 cells using Ala-Pro-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 198.31, ALogP 1.23, HBA 2, HBD 1, PSA 46.33, QED 0.74
Compound (SMILES): C=C1C[C@@H](C#N)N(C(=O)[C@@H](N)CC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: AXHPOBJKGSDSGY-WLKYSPGFSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of full length human DPP8 expressed in baculovirus infected sf9 cells using Ala-Pro-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 493.56, ALogP 2.6, HBA 5, HBD 1, PSA 93.67, QED 0.62
Compound (SMILES): C=C1CCN(C(=O)[C@@H](N)CC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IUGTXHQZGVFBDD-IFUPQEAVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of full length human DPP8 expressed in baculovirus infected sf9 cells using Ala-Pro-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 468.55, ALogP 2.7, HBA 4, HBD 1, PSA 69.88, QED 0.66
Compound (SMILES): C=C1CCN(C(=O)[C@@H](N)[C@H](C)CC)C1.O=C(O)C(F)(F)F
InChIKey: HIAKCRKUSWIGCO-UXQCFNEQSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of full length human DPP8 expressed in baculovirus infected sf9 cells using Ala-Pro-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 7090 nM (pChEMBL 5.150000095367432)
Descriptors: MW 196.29, ALogP 1.15, HBA 2, HBD 1, PSA 46.33, QED 0.69
Compound (SMILES): CCC1CCN(C(=O)[C@@H](N)CC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CTQOOXZZUUWOGB-XCCUCOFDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of full length human DPP8 expressed in baculovirus infected sf9 cells using Ala-Pro-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 484.59, ALogP 3.17, HBA 4, HBD 1, PSA 69.88, QED 0.66
Compound (SMILES): CCC1CCN(C(=O)[C@@H](N)[C@H](C)CC)C1.O=C(O)C(F)(F)F
InChIKey: BDWICZGZUPJWIU-UHVCZCIOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of full length human DPP8 expressed in baculovirus infected sf9 cells using Ala-Pro-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 212.34, ALogP 1.62, HBA 2, HBD 1, PSA 46.33, QED 0.77
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1CCC(C(F)(F)F)C1
InChIKey: MTKLZZACIKOPOZ-BPARTEKVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of full length human DPP8 expressed in baculovirus infected sf9 cells using Ala-Pro-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 524.53, ALogP 3.33, HBA 4, HBD 1, PSA 69.88, QED 0.59
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2cn[nH]c2C1.O=C(O)C(F)(F)F
InChIKey: YHZBXYKFCOZOCG-FTBISJDPSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of full length human DPP8 expressed in baculovirus infected sf9 cells using Ala-Pro-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.55, ALogP 2.18, HBA 5, HBD 2, PSA 98.56, QED 0.55
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1Cc2cn[nH]c2C1.O=C(O)C(F)(F)F
InChIKey: JBGKAVICNMPDMD-QJVKKXMWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of full length human DPP8 expressed in baculovirus infected sf9 cells using Ala-Pro-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.29, ALogP 0.63, HBA 3, HBD 2, PSA 75.01, QED 0.79
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2conc2C1.O=C(O)C(F)(F)F
InChIKey: CQNVAVPBJUUWAB-FTBISJDPSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of full length human DPP8 expressed in baculovirus infected sf9 cells using Ala-Pro-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 495.53, ALogP 2.45, HBA 6, HBD 1, PSA 95.91, QED 0.56
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1Cc2conc2C1.O=C(O)C(F)(F)F
InChIKey: ISOWXEXDRHVPHH-QJVKKXMWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of full length human DPP8 expressed in baculovirus infected sf9 cells using Ala-Pro-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 223.28, ALogP 0.89, HBA 4, HBD 1, PSA 72.36, QED 0.83
Compound (SMILES): Cc1nc2c(s1)CN(C(=O)[C@@H](N)CC(=O)N1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)C2.O=C(O)C(F)(F)F
InChIKey: HUATYQRCCPQTCX-FTBISJDPSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of full length human DPP8 expressed in baculovirus infected sf9 cells using Ala-Pro-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 525.63, ALogP 3.22, HBA 6, HBD 1, PSA 82.77, QED 0.53
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1Cc2nc(C)sc2C1.O=C(O)C(F)(F)F
InChIKey: WSVPCIIDYJDWDW-YERNIVPCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of full length human DPP8 expressed in baculovirus infected sf9 cells using Ala-Pro-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 253.37, ALogP 1.67, HBA 4, HBD 1, PSA 59.22, QED 0.89