lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@H](CCC(=O)N1CCOCC1)C(=O)O)c1csc(-c2ccccc2)n1
InChIKey: KZBJWZKYLYGSGR-CQSZACIVSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin-1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by proteinase-coupled based spectrophotometric analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 403.46, ALogP 1.63, HBA 6, HBD 2, PSA 108.83, QED 0.73
Compound (SMILES): O=C(C[C@@H](NC(=O)c1ccc2ccccc2c1)C(=O)O)NC1CCCCCC1
InChIKey: HCALGDJRMYPCKS-LJQANCHMSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin-1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by proteinase-coupled based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.46, ALogP 3.25, HBA 3, HBD 3, PSA 95.5, QED 0.67
Compound (SMILES): O=C(C[C@@H](NC(=O)c1cc2ccccc2o1)C(=O)O)NC1CCCCCC1
InChIKey: MRTTZNQNDDWZPV-OAHLLOKOSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin-1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by proteinase-coupled based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.42, ALogP 2.84, HBA 4, HBD 3, PSA 108.64, QED 0.68
Compound (SMILES): O=C(C[C@@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)O)NC1CCCCCC1
InChIKey: CFIWANMSVWHGHR-MRXNPFEDSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin-1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by proteinase-coupled based spectrophotometric analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 415.52, ALogP 3.22, HBA 5, HBD 3, PSA 108.39, QED 0.6
Compound (SMILES): CC1CCCN(C(=O)CC[C@@H](NC(=O)c2csc(-c3ccccc3)n2)C(=O)O)C1
InChIKey: SCCKTPHIYKYZEI-BZSJEYESSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin-1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by proteinase-coupled based spectrophotometric analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 415.51, ALogP 3.03, HBA 5, HBD 2, PSA 99.6, QED 0.72
Compound (SMILES): O=C(N[C@H](CCC(=O)N1CCCCCCC1)C(=O)O)c1csc(-c2ccccc2)n1
InChIKey: ODGDONKEBHKSCO-QGZVFWFLSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin-1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by proteinase-coupled based spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 429.54, ALogP 3.57, HBA 5, HBD 2, PSA 99.6, QED 0.7
Compound (SMILES): O=C(CC[C@@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)O)NC1CCCCCCC1
InChIKey: WGFFNAUBYJJRAO-GOSISDBHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin-1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by proteinase-coupled based spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 443.57, ALogP 4, HBA 5, HBD 3, PSA 108.39, QED 0.57
Compound (SMILES): O=C(C[C@@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)O)NC1CCCCC1
InChIKey: YOKYJKVVXPFMPF-OAHLLOKOSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin-1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by proteinase-coupled based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.49, ALogP 2.83, HBA 5, HBD 3, PSA 108.39, QED 0.66
Compound (SMILES): CC1CCN(C(=O)C[C@@H](NC(=O)c2csc(-c3ccccc3)n2)C(=O)O)CC1
InChIKey: GVGWPBFKGSVRMP-OAHLLOKOSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin-1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by proteinase-coupled based spectrophotometric analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 401.49, ALogP 2.64, HBA 5, HBD 2, PSA 99.6, QED 0.78
Compound (SMILES): O=C(N[C@H](CC(=O)N1CCCCCCC1)C(=O)O)c1csc(-c2ccccc2)n1
InChIKey: MSCYRXZPLIBMQR-MRXNPFEDSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin-1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by proteinase-coupled based spectrophotometric analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 415.52, ALogP 3.18, HBA 5, HBD 2, PSA 99.6, QED 0.75
Compound (SMILES): O=C(C[C@@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)O)NC1CCCCCCC1
InChIKey: NXKZPLDPJDNYCO-QGZVFWFLSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin-1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by proteinase-coupled based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.54, ALogP 3.61, HBA 5, HBD 3, PSA 108.39, QED 0.62
Compound (SMILES): Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)nn(-c2cc(Cl)cc(Cl)c2)c1-c1ccc(Cl)cc1
InChIKey: DLXWZBNWPDMXTA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55940 from mouse brain membrane CB1 receptor after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 524.76, ALogP 8.08, HBA 3, HBD 1, PSA 46.92, QED 0.29
Compound (SMILES): Cc1c(C(=O)Nc2cccc(S(F)(F)(F)(F)F)c2)nn(-c2cc(Cl)cc(Cl)c2)c1-c1ccc(Cl)cc1
InChIKey: LOQJFZNVHSPHAZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55940 from mouse brain membrane CB1 receptor after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 582.81, ALogP 9.72, HBA 3, HBD 1, PSA 46.92, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(Nc2ccc(F)cc2NCCC[N+](C)(C)Cc2ccc(Cl)cc2Cl)cc1.[Cl-]
InChIKey: ZMKZCBCRGCFNHA-UHFFFAOYSA-M
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Competitive inhibition of recombinant Trypanosoma cruzi Trypanothione reductase by photometric assay
Measurement: Ki = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 503.51, ALogP 8.25, HBA 2, HBD 2, PSA 24.06, QED 0.23
Compound (SMILES): C[N+](C)(CCCNc1cc(F)ccc1Nc1ccc(C(F)(F)F)cc1)Cc1ccc(Cl)cc1Cl.[Cl-]
InChIKey: MDTYQOXREAJGES-UHFFFAOYSA-M
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Competitive inhibition of recombinant Trypanosoma cruzi Trypanothione reductase by photometric assay
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 515.4, ALogP 7.97, HBA 2, HBD 2, PSA 24.06, QED 0.17
Compound (SMILES): C[N+](C)(CCCNc1cc(F)ccc1Nc1ccc(S(F)(F)(F)(F)F)cc1)Cc1ccc(Cl)cc1Cl.[Cl-]
InChIKey: ANBFVDYQROKOHW-UHFFFAOYSA-M
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Competitive inhibition of recombinant Trypanosoma cruzi Trypanothione reductase by photometric assay
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 573.45, ALogP 9.61, HBA 2, HBD 2, PSA 24.06, QED 0.14
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc(-c2ncccn2)cc1OCCO
InChIKey: WMTQUGCQXPZLRJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity at human ETA receptor expressed in CHO cells assessed as inhibition of ET-1-induced Ca2+ efflux from endoplasmic reticulum into cytosol by fluo-4 dye-based FLIPR assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 561.54, ALogP 5.14, HBA 8, HBD 2, PSA 119.87, QED 0.27
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(S(F)(F)(F)(F)F)cc2)cc(-c2ncccn2)cc1OCCO
InChIKey: OUWVSODMIMINEM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity at human ETA receptor expressed in CHO cells assessed as inhibition of ET-1-induced Ca2+ efflux from endoplasmic reticulum into cytosol by fluo-4 dye-based FLIPR assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 619.59, ALogP 6.77, HBA 8, HBD 2, PSA 119.87, QED 0.18
Compound (SMILES): Nc1nc2[nH]c(CCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)cc2c(=O)[nH]1
InChIKey: UNSSSMUKJOLMJV-LBPRGKRZSA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Binding affinity to human FRalpha expressed in Chinese hamster RT16 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 447.47, ALogP 1.12, HBA 7, HBD 6, PSA 191.26, QED 0.27
Compound (SMILES): Nc1nc(N)c2c(CCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)coc2n1
InChIKey: TUFOXZXSKHTTLC-NSHDSACASA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Binding affinity to human FRalpha expressed in Chinese hamster RT16 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 447.47, ALogP 1.67, HBA 9, HBD 5, PSA 194.66, QED 0.3
Compound (SMILES): Nc1nc2[nH]c(CCCc3cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cs3)cc2c(=O)[nH]1
InChIKey: RMEHPWHLFJJYTB-ZDUSSCGKSA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Binding affinity to human FRalpha expressed in Chinese hamster RT16 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 447.47, ALogP 1.12, HBA 7, HBD 6, PSA 191.26, QED 0.27
Compound (SMILES): Nc1nc(N)c2c(CCCc3cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cs3)coc2n1
InChIKey: YSCGOYFEYRSGDL-LBPRGKRZSA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Binding affinity to human FRalpha expressed in Chinese hamster RT16 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 447.47, ALogP 1.67, HBA 9, HBD 5, PSA 194.66, QED 0.3
Compound (SMILES): COc1ccc2oc(=O)cc(CCNC(C)=O)c2c1
InChIKey: CGOUMZHIQFGLAI-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT2 expressed in CHO cell membranes incubated for 60 mins by liquid scintillation spectrometry
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 261.28, ALogP 1.48, HBA 4, HBD 1, PSA 68.54, QED 0.85
Compound (SMILES): Clc1cncc(N2CC3CC(C2)N3)c1
InChIKey: NYPLKEHGCMPSAD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-Epibatidine from human aplha3beta4 nAChR expressed in HEK293 cells pre-incubated for 5 mins followed by overnight incubation by radioligand liquid scintillation counter analysis
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 209.68, ALogP 1.29, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): c1ccc(-c2cncc(N3CC4CC(C3)N4)c2)cc1
InChIKey: GTMXEEZPDPKGRK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-Epibatidine from human aplha3beta4 nAChR expressed in HEK293 cells pre-incubated for 5 mins followed by overnight incubation by radioligand liquid scintillation counter analysis
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 251.33, ALogP 2.3, HBA 3, HBD 1, PSA 28.16, QED 0.89
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2Cc1cccc(Cl)c1
InChIKey: LOEIQXYQYANYTH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay
Measurement: IC50 = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 323.74, ALogP 2.76, HBA 5, HBD 0, PSA 64.85, QED 0.57
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2Cc1ccc(F)cc1
InChIKey: NGTDOQADPQHNDO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay
Measurement: IC50 = 2587 nM (pChEMBL 5.590000152587891)
Descriptors: MW 307.28, ALogP 2.24, HBA 5, HBD 0, PSA 64.85, QED 0.57
Compound (SMILES): Cc1ccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)cc1
InChIKey: WTFXSFYJHOQTNO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 303.32, ALogP 2.41, HBA 5, HBD 0, PSA 64.85, QED 0.57
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2Cc1cccc(Br)c1
InChIKey: IXGJLOJCTVKYKS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay
Measurement: IC50 = 3163 nM (pChEMBL 5.5)
Descriptors: MW 368.19, ALogP 2.86, HBA 5, HBD 0, PSA 64.85, QED 0.55
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2Cc1ccc(Br)cc1
InChIKey: BKHCEPIEZQOWGN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.19, ALogP 2.86, HBA 5, HBD 0, PSA 64.85, QED 0.55
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2Cc1ccc(Cl)cc1
InChIKey: CRDXMLAWZWRYKI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.74, ALogP 2.76, HBA 5, HBD 0, PSA 64.85, QED 0.57
Compound (SMILES): CC(C)[C@](C)(NCc1ccc2ncccc2c1)c1cn(C(CCS(C)(=O)=O)C(=O)COc2c(F)c(F)cc(F)c2F)nn1
InChIKey: WWSWXUCLNZWXKO-IZCXSWDTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 621.66, ALogP 4.67, HBA 9, HBD 1, PSA 116.07, QED 0.17
Compound (SMILES): O=C(O)c1cccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)c1
InChIKey: ICTPXWSKRLVYHO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay
Measurement: IC50 = 1242 nM (pChEMBL 5.909999847412109)
Descriptors: MW 333.3, ALogP 1.8, HBA 6, HBD 1, PSA 102.15, QED 0.61
Compound (SMILES): O=C(O)c1ccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)cc1
InChIKey: VWKCPVFHVAKFAB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay
Measurement: IC50 = 2323 nM (pChEMBL 5.630000114440918)
Descriptors: MW 333.3, ALogP 1.8, HBA 6, HBD 1, PSA 102.15, QED 0.61
Compound (SMILES): CCN(CC)C(=O)c1cccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)c1
InChIKey: XLQTVKBGJXZUCR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay
Measurement: IC50 = 977 nM (pChEMBL 6.010000228881836)
Descriptors: MW 388.43, ALogP 2.58, HBA 6, HBD 0, PSA 85.16, QED 0.52
Compound (SMILES): CCN(CC)C(=O)c1ccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)cc1
InChIKey: KRDFDYRCPIZNRJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay
Measurement: IC50 = 1928 nM (pChEMBL 5.710000038146973)
Descriptors: MW 388.43, ALogP 2.58, HBA 6, HBD 0, PSA 85.16, QED 0.52
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cccc(Cn3nnc4c3C(=O)c3ccccc3C4=O)c2)CC1
InChIKey: WQZUHIMWBZMMGG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay
Measurement: IC50 = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 443.46, ALogP 1.41, HBA 7, HBD 0, PSA 105.47, QED 0.47
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2Cc1cccc(C(=O)N2CCOCC2)c1
InChIKey: ULUCIMTXKYSBLM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay
Measurement: IC50 = 936 nM (pChEMBL 6.03000020980835)
Descriptors: MW 402.41, ALogP 1.57, HBA 7, HBD 0, PSA 94.39, QED 0.52
Compound (SMILES): CN1CCN(C(=O)c2cccc(Cn3nnc4c3C(=O)c3ccccc3C4=O)c2)CC1
InChIKey: XHMWOYOVGULXFN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 415.45, ALogP 1.49, HBA 7, HBD 0, PSA 88.4, QED 0.5
Compound (SMILES): CC(=O)N1CCN(C(=O)c2ccc(Cn3nnc4c3C(=O)c3ccccc3C4=O)cc2)CC1
InChIKey: XDKVNDDDQNFLFP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay
Measurement: IC50 = 1097 nM (pChEMBL 5.960000038146973)
Descriptors: MW 443.46, ALogP 1.41, HBA 7, HBD 0, PSA 105.47, QED 0.47
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2Cc1ccc(C(=O)N2CCOCC2)cc1
InChIKey: GAAUZXSUFOHWSS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay
Measurement: IC50 = 982 nM (pChEMBL 6.010000228881836)
Descriptors: MW 402.41, ALogP 1.57, HBA 7, HBD 0, PSA 94.39, QED 0.52
Compound (SMILES): CN1CCN(C(=O)c2ccc(Cn3nnc4c3C(=O)c3ccccc3C4=O)cc2)CC1
InChIKey: RUSNTHKBTAFNRF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay
Measurement: IC50 = 2069 nM (pChEMBL 5.679999828338623)
Descriptors: MW 415.45, ALogP 1.49, HBA 7, HBD 0, PSA 88.4, QED 0.5
Compound (SMILES): COC1CCN(C(=O)c2ccc(Cn3nnc4c3C(=O)c3ccccc3C4=O)cc2)CC1
InChIKey: UCQQRXUYMKESQN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay
Measurement: IC50 = 1593 nM (pChEMBL 5.800000190734863)
Descriptors: MW 430.46, ALogP 2.35, HBA 7, HBD 0, PSA 94.39, QED 0.49
Compound (SMILES): CCN(CC)C(=O)Cc1ccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)cc1
InChIKey: GHOIRBIJSCMEDE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay
Measurement: IC50 = 921.8 nM (pChEMBL 6.039999961853027)
Descriptors: MW 402.45, ALogP 2.51, HBA 6, HBD 0, PSA 85.16, QED 0.49
Compound (SMILES): COc1ccc2c(c1OC)CO/C(=C\c1cc[n+](Cc3ccccc3)cc1)C2=O.[Br-]
InChIKey: KGIRVUJWIWXLJX-YDHFHHHVSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using thiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 388.44, ALogP 3.79, HBA 4, HBD 0, PSA 48.64, QED 0.49
Compound (SMILES): COc1ccc2c(c1OC)CO/C(=C\c1cc[n+](Cc3ccccc3F)cc1)C2=O.[Br-]
InChIKey: XKAFYQUOCBMVIU-BWLGBDCWSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using thiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 406.43, ALogP 3.93, HBA 4, HBD 0, PSA 48.64, QED 0.48
Compound (SMILES): COc1ccc2c(c1OC)CO/C(=C\c1cc[n+](Cc3cccc(F)c3)cc1)C2=O.[Br-]
InChIKey: LYZRUFQBQATURQ-BWLGBDCWSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using thiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 9440 nM (pChEMBL 5.03000020980835)
Descriptors: MW 406.43, ALogP 3.93, HBA 4, HBD 0, PSA 48.64, QED 0.48
Compound (SMILES): COc1ccc2c(c1OC)CO/C(=C\c1cc[n+](Cc3ccc(F)cc3)cc1)C2=O.[Br-]
InChIKey: HGHARBHXQNXYRK-BWLGBDCWSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using thiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 406.43, ALogP 3.93, HBA 4, HBD 0, PSA 48.64, QED 0.48
Compound (SMILES): COc1ccccc1C[n+]1ccc(/C=C2\OCc3c(ccc(OC)c3OC)C2=O)cc1.[Br-]
InChIKey: MVNYSGFWRIUMIO-BJMORVNCSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using thiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 418.47, ALogP 3.8, HBA 5, HBD 0, PSA 57.87, QED 0.45
Compound (SMILES): COc1cccc(C[n+]2ccc(/C=C3\OCc4c(ccc(OC)c4OC)C3=O)cc2)c1.[Br-]
InChIKey: ZKIUJYPVSCGWLM-BJMORVNCSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using thiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 418.47, ALogP 3.8, HBA 5, HBD 0, PSA 57.87, QED 0.45
Compound (SMILES): COc1ccc(C[n+]2ccc(/C=C3\OCc4c(ccc(OC)c4OC)C3=O)cc2)cc1.[Br-]
InChIKey: SDVUZRBLKOJFKD-BJMORVNCSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using thiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 1193 nM (pChEMBL 5.920000076293945)
Descriptors: MW 418.47, ALogP 3.8, HBA 5, HBD 0, PSA 57.87, QED 0.45
Compound (SMILES): COc1ccc2c(c1OC)CO/C(=C\c1cc[n+](Cc3ccccc3Cl)cc1)C2=O.[Br-]
InChIKey: JTNDQEHNJUIOMS-BWLGBDCWSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using thiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 422.89, ALogP 4.45, HBA 4, HBD 0, PSA 48.64, QED 0.45
Compound (SMILES): COc1ccc2c(c1OC)CO/C(=C\c1cc[n+](Cc3cccc(Cl)c3)cc1)C2=O.[Br-]
InChIKey: OFGUGWDMEPSKAG-BWLGBDCWSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using thiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 69.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 422.89, ALogP 4.45, HBA 4, HBD 0, PSA 48.64, QED 0.45
Compound (SMILES): COc1ccc2c(c1OC)CO/C(=C\c1cc[n+](Cc3ccc(Cl)cc3)cc1)C2=O.[Br-]
InChIKey: IBWAYAGKZUVIJW-BWLGBDCWSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using thiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 422.89, ALogP 4.45, HBA 4, HBD 0, PSA 48.64, QED 0.45
Compound (SMILES): COc1ccc2c(c1OC)CO/C(=C\c1cc[n+](Cc3ccccc3[N+](=O)[O-])cc1)C2=O.[Br-]
InChIKey: GZTYEXJFNCPVJZ-BWLGBDCWSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using thiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 433.44, ALogP 3.7, HBA 6, HBD 0, PSA 91.78, QED 0.25
Compound (SMILES): COc1ccc2c(c1OC)CO/C(=C\c1cc[n+](Cc3cccc([N+](=O)[O-])c3)cc1)C2=O.[Br-]
InChIKey: BLHPKPOXRHQXBK-BWLGBDCWSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using thiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 29160 nM (pChEMBL 4.539999961853027)
Descriptors: MW 433.44, ALogP 3.7, HBA 6, HBD 0, PSA 91.78, QED 0.25
Compound (SMILES): COc1ccc2c(c1OC)CO/C(=C\c1cc[n+](Cc3ccc([N+](=O)[O-])cc3)cc1)C2=O.[Br-]
InChIKey: DXLAIDIHGAHXBQ-BWLGBDCWSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using thiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 3548 nM (pChEMBL 5.449999809265137)
Descriptors: MW 433.44, ALogP 3.7, HBA 6, HBD 0, PSA 91.78, QED 0.25
Compound (SMILES): CS(=O)(=O)c1cccc(Nc2nccc(-c3sc(N4CCOCC4)nc3-c3cccc(NS(=O)(=O)c4c(F)cccc4F)c3)n2)c1
InChIKey: POWKQVBMRCSBOT-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full-length FLAG-6His-TEV tagged human RIP2 expressed in Sf9 cells assessed as reduction in autophosphorylation pre-incubated for 30 mins followed by incubation with ATP for 2 hrs by ADP-Glo assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 684.77, ALogP 5.33, HBA 11, HBD 2, PSA 143.48, QED 0.21
Compound (SMILES): COCCNC(=O)c1ccc2c(c1)nc(-c1cnc(-c3ccc(Cl)cc3)[nH]1)n2CCOC
InChIKey: GALXSGLZQVWBNV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full-length FLAG-6His-TEV tagged human RIP2 expressed in Sf9 cells assessed as reduction in autophosphorylation pre-incubated for 30 mins followed by incubation with ATP for 2 hrs by ADP-Glo assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 453.93, ALogP 3.77, HBA 6, HBD 2, PSA 94.06, QED 0.38
Compound (SMILES): COc1ccccc1Oc1cc([N+](=O)[O-])ccc1NS(C)(=O)=O
InChIKey: CLLIMIGBXYECCK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid after 5 mins by colorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.34, ALogP 2.77, HBA 6, HBD 1, PSA 107.77, QED 0.64
Compound (SMILES): COc1cccc(Oc2cc([N+](=O)[O-])ccc2NS(C)(=O)=O)c1
InChIKey: MNCWVCGDSFWTPZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid after 5 mins by colorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.34, ALogP 2.77, HBA 6, HBD 1, PSA 107.77, QED 0.64
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(OC)c(OC3CCCC3)c2)cc1
InChIKey: SEHLBLBZRVSJRM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human full-length PDE4B1 using AM-Cyclic-3',5'-AMP after 60 mins by fluorescence polarization assay
Measurement: IC50 = 1031 nM (pChEMBL 5.989999771118164)
Descriptors: MW 355.43, ALogP 3.96, HBA 4, HBD 1, PSA 56.79, QED 0.82
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(OC)c(OCC3CC3)c2)cc1
InChIKey: CJQDZFCIYMWGCW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human full-length PDE4B1 using AM-Cyclic-3',5'-AMP after 60 mins by fluorescence polarization assay
Measurement: IC50 = 1087 nM (pChEMBL 5.960000038146973)
Descriptors: MW 341.41, ALogP 3.42, HBA 4, HBD 1, PSA 56.79, QED 0.8
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(OC(F)F)c(OC3CCCC3)c2)cc1
InChIKey: DBNDIIUELFNMBG-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of human PDE1A using AM-Cyclic-3',5'-AMP after 60 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.41, ALogP 4.55, HBA 4, HBD 1, PSA 56.79, QED 0.72
Compound (SMILES): N=C(N)NC(=N)NCc1ccccc1
InChIKey: IBWXAMPUVRBFIS-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 191.24, ALogP 0.19, HBA 2, HBD 5, PSA 97.78, QED 0.34
Compound (SMILES): N=C(N)NC(=N)N1CCN(c2ccccc2)CC1
InChIKey: LQWASOLNMNSTSB-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 246.32, ALogP 0.23, HBA 3, HBD 4, PSA 92.23, QED 0.42
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(F)c4ccccc4n3)cc2)n1
InChIKey: IFZCOOASNFNYRA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 8350 nM (pChEMBL 5.079999923706055)
Descriptors: MW 410.45, ALogP 5.42, HBA 5, HBD 0, PSA 52.83, QED 0.39
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(CF)c4ccccc4n3)cc2)n1
InChIKey: BVACTAKTUVQLNT-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of recombinant human PDE3A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 7710 nM (pChEMBL 5.110000133514404)
Descriptors: MW 424.48, ALogP 5.75, HBA 5, HBD 0, PSA 52.83, QED 0.35
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(CCCF)c4ccccc4n3)cc2)n1
InChIKey: OADIRORPIWSRQU-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of recombinant human PDE3A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 452.53, ALogP 6.18, HBA 5, HBD 0, PSA 52.83, QED 0.28
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(OCCF)c4ccccc4n3)cc2)n1
InChIKey: SSDLYRZGRCSRIU-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of recombinant human PDE3A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 454.51, ALogP 5.62, HBA 6, HBD 0, PSA 62.06, QED 0.3
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(COCCF)c4ccccc4n3)cc2)n1
InChIKey: RQTWVCYZTPSQMG-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of recombinant human PDE3A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 468.53, ALogP 5.76, HBA 6, HBD 0, PSA 62.06, QED 0.26
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(OCCOCCF)c4ccccc4n3)cc2)n1
InChIKey: UWKQLVTVYOHHBY-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of recombinant human PDE3A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 498.56, ALogP 5.64, HBA 7, HBD 0, PSA 71.29, QED 0.22
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(OCCOCCOCCF)c4ccccc4n3)cc2)n1
InChIKey: VVUGGFBNYXDJON-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of recombinant human PDE3B assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 61900 nM (pChEMBL 4.210000038146973)
Descriptors: MW 542.61, ALogP 5.66, HBA 8, HBD 0, PSA 80.52, QED 0.17
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(OCCOCCOCCOCCF)c4ccccc4n3)cc2)n1
InChIKey: UKTRVHIJARRJFL-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of recombinant human PDE3B assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 586.66, ALogP 5.67, HBA 9, HBD 0, PSA 89.75, QED 0.13
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(NCCF)c4ccccc4n3)cc2)n1
InChIKey: ZKOWDUGTHJYVDX-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of recombinant human PDE3A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 453.52, ALogP 5.66, HBA 6, HBD 1, PSA 64.86, QED 0.33
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(-n4cc(CCF)nn4)c4ccccc4n3)cc2)n1
InChIKey: WRLHTBBRLZXVDZ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of recombinant human PDE3A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 505.56, ALogP 5.37, HBA 8, HBD 0, PSA 83.54, QED 0.28
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4cc3OCCF)cc2)n1
InChIKey: ZSZNQYWHHOOOCY-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of recombinant human PDE3A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 454.51, ALogP 5.62, HBA 6, HBD 0, PSA 62.06, QED 0.3
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4cc(F)ccc4n3)cc2)n1
InChIKey: YLRYJAVQMZTDKA-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of recombinant human PDE3A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 410.45, ALogP 5.42, HBA 5, HBD 0, PSA 52.83, QED 0.39
Compound (SMILES): COc1ccc(Oc2cc([N+](=O)[O-])ccc2NS(C)(=O)=O)cc1
InChIKey: OBTVYILXIRNVAP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid after 5 mins by colorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.34, ALogP 2.77, HBA 6, HBD 1, PSA 107.77, QED 0.64
Compound (SMILES): COc1cc(C)c(-c2cccc(COc3ccc(OCC(=O)O)c(F)c3)c2)c(C)c1
InChIKey: NPYOAANRTJNYEB-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 90 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 54.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 410.44, ALogP 5.16, HBA 4, HBD 1, PSA 64.99, QED 0.56
Compound (SMILES): CCOc1cc(C)c(-c2cccc(COc3ccc(OCC(=O)O)c(F)c3)c2)c(C)c1
InChIKey: VHCQHSPPDMHXHP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFA1 receptor (unknown origin) stably expressed in CHO cells assessed as increase in calcium flux by Fluo4-AM based FLIPR assay
Measurement: EC50 = 69.3 nM (pChEMBL 7.159999847412109)
Descriptors: MW 424.47, ALogP 5.55, HBA 4, HBD 1, PSA 64.99, QED 0.49
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1
InChIKey: LRVZXGMQJYEUPB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human full-length PDE4B1 using AM-Cyclic-3',5'-AMP after 60 mins by fluorescence polarization assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 377.39, ALogP 4.02, HBA 4, HBD 1, PSA 56.79, QED 0.72
Compound (SMILES): Fc1ccc(Nc2ncnc3sccc23)cc1Cl
InChIKey: SDZQYPACAPOYTG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2 after 1 hr using [gamma-32P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.73, ALogP 4.23, HBA 4, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): Fc1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1Cl
InChIKey: FMHIYAGUZGTJDC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2 after 1 hr using [gamma-32P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.82, ALogP 5.11, HBA 4, HBD 1, PSA 37.81, QED 0.71
Compound (SMILES): CCOC(=O)Nc1ccc(Nc2ncnc3ccccc23)cc1C
InChIKey: AFOPWEJINDVVQC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2 after 1 hr using [gamma-32P]ATP
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 322.37, ALogP 4.25, HBA 5, HBD 2, PSA 76.14, QED 0.75
Compound (SMILES): CCOC(=O)Nc1ccc(Nc2ncnc3sccc23)cc1C
InChIKey: ZIKVLGJYVJWPSD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2 after 1 hr using [gamma-32P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.4, ALogP 4.31, HBA 6, HBD 2, PSA 76.14, QED 0.75
Compound (SMILES): CCOC(=O)Nc1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1C
InChIKey: MLTVDTBSGMYDAA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2 after 1 hr using [gamma-32P]ATP
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 382.49, ALogP 5.19, HBA 6, HBD 2, PSA 76.14, QED 0.65
Compound (SMILES): COc1cc2ncnc(Nc3ccc(NC(=O)Nc4cccc(Br)c4)cc3)c2cc1OC
InChIKey: VCLVPTJGTKXMSP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2 after 1 hr using [gamma-32P]ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 494.35, ALogP 5.8, HBA 6, HBD 3, PSA 97.4, QED 0.31
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3ccccc23)cc1)Nc1cccc(Br)c1
InChIKey: MJTPRNMULDHJJJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin) by radiometric protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.3, ALogP 5.78, HBA 4, HBD 3, PSA 78.94, QED 0.38
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3sccc23)cc1)Nc1cccc(Br)c1
InChIKey: BGHFCXDUPAVIJR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin) by radiometric protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.33, ALogP 5.84, HBA 5, HBD 3, PSA 78.94, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1)Nc1cccc(Br)c1
InChIKey: CGWDFIYFJPIFIK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin) by radiometric protein kinase assay
Measurement: IC50 = 7640 nM (pChEMBL 5.119999885559082)
Descriptors: MW 494.42, ALogP 6.72, HBA 5, HBD 3, PSA 78.94, QED 0.29
Compound (SMILES): Fc1ccc(Oc2ncnc3ccccc23)cc1Cl
InChIKey: AEMMKQSFEPMYMC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2 after 1 hr using [gamma-32P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.68, ALogP 4.21, HBA 3, HBD 0, PSA 35.01, QED 0.7
Compound (SMILES): Fc1ccc(Oc2ncnc3sccc23)cc1Cl
InChIKey: SPSDQIXLVWRWEP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2 after 1 hr using [gamma-32P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.71, ALogP 4.28, HBA 4, HBD 0, PSA 35.01, QED 0.7
Compound (SMILES): Fc1ccc(Oc2ncnc3sc4c(c23)CCCC4)cc1Cl
InChIKey: WZBLZSGRNJLQHC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2 after 1 hr using [gamma-32P]ATP
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 334.8, ALogP 5.15, HBA 4, HBD 0, PSA 35.01, QED 0.65
Compound (SMILES): CCOC(=O)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1C
InChIKey: KRYMXUQXTLPQFY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2 after 1 hr using [gamma-32P]ATP
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 383.4, ALogP 4.32, HBA 7, HBD 1, PSA 91.8, QED 0.68
Compound (SMILES): CCOC(=O)Nc1ccc(Oc2ncnc3ccccc23)cc1C
InChIKey: DQBHWDLNZDTVBB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR after 1 hr using [gamma-32P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.35, ALogP 4.3, HBA 5, HBD 1, PSA 73.34, QED 0.77
Compound (SMILES): CCOC(=O)Nc1ccc(Oc2ncnc3sccc23)cc1C
InChIKey: RTLLRFQLHWIAPL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR after 1 hr using [gamma-32P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.38, ALogP 4.36, HBA 6, HBD 1, PSA 73.34, QED 0.77
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)Nc4cccc(Br)c4)c(Cl)c3)c2cc1OC
InChIKey: PVSKUFZJHRTTHY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR after 1 hr using [gamma-32P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.78, ALogP 6.5, HBA 6, HBD 2, PSA 94.6, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3ccccc23)cc1)Nc1cccc(Br)c1
InChIKey: MOEODMGOTIIAHE-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf (unknown origin) by radiometric protein kinase assay
Measurement: IC50 = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 435.28, ALogP 5.83, HBA 4, HBD 2, PSA 76.14, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3sccc23)cc1)Nc1cccc(Br)c1
InChIKey: PUIMLXYJXGFFNV-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf (unknown origin) by radiometric protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.31, ALogP 5.89, HBA 5, HBD 2, PSA 76.14, QED 0.41
Compound (SMILES): Cc1cc(Oc2ncnc3sccc23)ccc1NC(=O)Nc1cccc(Br)c1
InChIKey: XKJJQMZZLNLNRQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR after 1 hr using [gamma-32P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.34, ALogP 6.2, HBA 5, HBD 2, PSA 76.14, QED 0.38
Compound (SMILES): O=C(Nc1cccc(Br)c1)Nc1ccc(Oc2ncnc3sccc23)cc1Cl
InChIKey: BHCTVLPFBNCLFV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR after 1 hr using [gamma-32P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.76, ALogP 6.54, HBA 5, HBD 2, PSA 76.14, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3sc4c(c23)CCCC4)cc1)Nc1cccc(Br)c1
InChIKey: GDCAJIUCFRKHLA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) by radiometric protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.4, ALogP 6.77, HBA 5, HBD 2, PSA 76.14, QED 0.33
Compound (SMILES): Clc1ccc2c(c1)SCc1cnc(Nc3ccccc3)nc1-2
InChIKey: IXOZLNXGNORHSV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using omnia tyr peptide 7 substrate by fluorescence assay
Measurement: IC50 = 21180 nM (pChEMBL 4.670000076293945)
Descriptors: MW 325.82, ALogP 5.15, HBA 4, HBD 1, PSA 37.81, QED 0.71
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2SC3)cc1
InChIKey: YBRIVXKFUFUDFB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR incubated for 50 mins by omnia tyr peptide 8 substrate based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 355.85, ALogP 5.15, HBA 5, HBD 1, PSA 47.04, QED 0.7
Compound (SMILES): Clc1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2SC3)cc1
InChIKey: KRPKPDYONWEWGV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR incubated for 50 mins by omnia tyr peptide 8 substrate based fluorescence assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 360.27, ALogP 5.8, HBA 4, HBD 1, PSA 37.81, QED 0.63
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)N[C@]3(C)CCc4nn5c(C)ccc(O)c5c4C3)c(Cl)c2)n1
InChIKey: IRUQGJGQVYQAAP-HSZRJFAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 2259 nM (pChEMBL 5.650000095367432)
Descriptors: MW 485.38, ALogP 4.22, HBA 7, HBD 2, PSA 97.34, QED 0.45