lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cc(Cl)cc(Cl)c2)c2c(Oc3ccc4ccccc4c3)cccc21
InChIKey: BLPSUPVBLUQWCY-ZRDIBKRKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of normal buffer
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 551.45, ALogP 6.95, HBA 5, HBD 1, PSA 77.4, QED 0.23
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)cc2F)c2c(Oc3ccc4ccccc4c3)cccc21
InChIKey: UBNSGCTUWHAIHZ-GXDHUFHOSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of normal buffer
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 518.54, ALogP 5.92, HBA 5, HBD 1, PSA 77.4, QED 0.28
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cc(F)ccc2F)c2c(Oc3ccc4ccccc4c3)cccc21
InChIKey: OEKPGHNPFCOPBQ-GXDHUFHOSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of normal buffer
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 518.54, ALogP 5.92, HBA 5, HBD 1, PSA 77.4, QED 0.28
Compound (SMILES): FC(F)(F)c1cccc(-n2cc(-c3ccccc3NCc3ccnc4ccccc34)nn2)c1
InChIKey: CWVKNIDRKPXYHR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay in presence of 2 uM ATP
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 445.45, ALogP 6.11, HBA 5, HBD 1, PSA 55.63, QED 0.35
Compound (SMILES): Clc1cccc(-n2cc(-c3ccccc3NCc3c[nH]cn3)nn2)c1
InChIKey: GGOCVZPECZJMOG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay in presence of 2 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.81, ALogP 3.92, HBA 5, HBD 2, PSA 71.42, QED 0.57
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1nn[nH]c1NCc1ccncc1
InChIKey: IEPRETGMTYNEJR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay in presence of 2 uM ATP
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 328.76, ALogP 2.72, HBA 5, HBD 3, PSA 95.59, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1nn[nH]c1NCc1ccncc1
InChIKey: XYIHHICGXIOGRV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay in presence of 2 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.76, ALogP 2.72, HBA 5, HBD 3, PSA 95.59, QED 0.67
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1nn[nH]c1NCc1ccncc1
InChIKey: NMPGUZLHFICNGL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay in presence of 2 uM ATP
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 362.31, ALogP 3.08, HBA 5, HBD 3, PSA 95.59, QED 0.65
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@H](CC(C)C)C(=O)O)nn1-c1ccnc2cc(Cl)ccc12
InChIKey: ZQUSYVORYNBGLG-HXUWFJFHSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 expressed in CHOK1 cells by calcium mobilization assay
Measurement: EC50 = 986 nM (pChEMBL 6.010000228881836)
Descriptors: MW 522.99, ALogP 4.99, HBA 7, HBD 2, PSA 115.57, QED 0.32
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2nsnc2N[C@@H](c2cc3ccccc3o2)C(C)(C)C)c1O
InChIKey: YBVUBBQBGQEQGX-FQEVSTJZSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of IL8 from CXCR1 receptor
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 465.58, ALogP 5.63, HBA 8, HBD 3, PSA 103.52, QED 0.32
Compound (SMILES): Cc1ccc([C@H](Nc2nsnc2Nc2cccc(C(=O)N(C)C)c2O)C(C)C)s1
InChIKey: WQQRGHYPOXQFDN-MRXNPFEDSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of IL8 from CXCR1 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 431.59, ALogP 4.87, HBA 8, HBD 3, PSA 90.38, QED 0.46
Compound (SMILES): Cc1ccc([C@H](Nc2nsnc2Nc2cccc(C(=O)N3CCOCC3)c2O)C(C)(C)C)o1
InChIKey: NIUFWLRAJGPQGH-IBGZPJMESA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of IL8 from CXCR1 receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 471.58, ALogP 4.56, HBA 9, HBD 3, PSA 112.75, QED 0.45
Compound (SMILES): CC[C@@H](Nc1nsnc1Nc1ccc(C(F)(F)F)c(C(=O)N(C)C)c1O)c1ccc(C)o1
InChIKey: MWABJGSIPHBDDC-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of IL8 from CXCR1 receptor
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 469.49, ALogP 5.17, HBA 8, HBD 3, PSA 103.52, QED 0.41
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC1c2ccccc2CCc2ccccc21
InChIKey: AQURMEIWPYGRPB-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Binding affinity to rat sst1 receptor
Measurement: Kd = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 512.65, ALogP 4.89, HBA 5, HBD 0, PSA 69.93, QED 0.32
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC1c2ccccc2C=Cc2ccccc21
InChIKey: HYSQHKYRRHCWCP-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Binding affinity to rat sst1 receptor
Measurement: Kd = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 510.64, ALogP 5.27, HBA 5, HBD 0, PSA 69.93, QED 0.31
Compound (SMILES): O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(Sc5ccccn5)cc4)c3s2)C1)N1CCOCC1
InChIKey: WCDMWNJUWOHGEY-NHCUHLMSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 558.69, ALogP 4.53, HBA 10, HBD 2, PSA 101.5, QED 0.34
Compound (SMILES): O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(Sc5cccc(F)c5)c(Cl)c4)c3s2)C1)N1CCOCC1
InChIKey: RJZPDKUWHMCJNM-TZIWHRDSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 610.14, ALogP 5.93, HBA 9, HBD 2, PSA 88.61, QED 0.27
Compound (SMILES): O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c3s2)C1)N1CCOCC1
InChIKey: SDHRCQGCPUPURT-ILBGXUMGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 579.69, ALogP 4.38, HBA 10, HBD 2, PSA 106.43, QED 0.3
Compound (SMILES): O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3s2)C1)N1CCOCC1
InChIKey: LRLNQABHVFTDEO-ILBGXUMGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 597.68, ALogP 4.52, HBA 10, HBD 2, PSA 106.43, QED 0.29
Compound (SMILES): O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(cnn5Cc5cc(F)ccc5F)c4)c3s2)C1)N1CCOCC1
InChIKey: HRADRJGXRLBLGD-ISKFKSNPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 615.67, ALogP 4.66, HBA 10, HBD 2, PSA 106.43, QED 0.28
Compound (SMILES): CC(c1cccc(F)c1)n1ncc2cc(Nc3ncnc4cc(C#C[C@@H]5C[C@@H](OC(=O)N6CCOCC6)CN5)sc34)ccc21
InChIKey: OMNUQQMMTVDCHE-JYHRCJKBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 611.7, ALogP 5.08, HBA 10, HBD 2, PSA 106.43, QED 0.27
Compound (SMILES): O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(cnn5S(=O)(=O)c5cccc(F)c5)c4)c3s2)C1)N1CCOCC1
InChIKey: DNGKMKTZKCGWMO-FYYLOGMGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 647.71, ALogP 3.71, HBA 12, HBD 2, PSA 140.57, QED 0.27
Compound (SMILES): O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(ccn5S(=O)(=O)c5ccsc5)c4)c3s2)C1)N1CCOCC1
InChIKey: HAYQBGMCBFKTMA-IFMALSPDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by SPA assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 634.77, ALogP 4.24, HBA 12, HBD 2, PSA 127.68, QED 0.27
Compound (SMILES): O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(ccn5Cc5ccccc5)c4)c3s2)C1)N1CCOCC1
InChIKey: JKMMLNQHOCOLSR-AOYPEHQESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 578.7, ALogP 4.99, HBA 9, HBD 2, PSA 93.54, QED 0.28
Compound (SMILES): O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(ccn5CCc5ccccc5)c4)c3s2)C1)N1CCOCC1
InChIKey: JOAKGRBKTPJXHB-XNMGPUDCSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by SPA assay
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 592.73, ALogP 5.18, HBA 9, HBD 2, PSA 93.54, QED 0.26
Compound (SMILES): O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(ccn5Cc5cscn5)c4)c3s2)C1)N1CCOCC1
InChIKey: OMQOMUUJUACRFX-NFBKMPQASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 585.72, ALogP 4.45, HBA 11, HBD 2, PSA 106.43, QED 0.29
Compound (SMILES): O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(c4)c(F)cn5Cc4ccccc4)c3s2)C1)N1CCOCC1
InChIKey: VURXMUNOWCBINZ-ISKFKSNPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 596.69, ALogP 5.13, HBA 9, HBD 2, PSA 93.54, QED 0.27
Compound (SMILES): O=C(NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1ccc([N+](=O)[O-])cc1
InChIKey: FRHDZWLQTMKUPC-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 by virtual HTS assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 450.5, ALogP 4.7, HBA 7, HBD 3, PSA 117.39, QED 0.18
Compound (SMILES): CNc1cc(Nc2ccc(-c3nc4ccccc4s3)cc2)ccn1
InChIKey: SPSMUNLXZBAXDD-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.43, ALogP 5.14, HBA 5, HBD 2, PSA 49.84, QED 0.54
Compound (SMILES): CNC(=O)c1cc(Nc2ccc(-c3nc4ccccc4s3)cc2)ccn1
InChIKey: PZXJFNOGRSYDFV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.44, ALogP 4.46, HBA 5, HBD 2, PSA 66.91, QED 0.56
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccc(F)cc6)C5=O)cc4F)c3s2)c1
InChIKey: GTDCAFNNNVCDJN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-fused recombinant c-Met catalytic domain expressed in baculovirus-infected Trichoplusia ni Hi5 cells after 30 mins by DELFIA assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 560.59, ALogP 6.72, HBA 7, HBD 1, PSA 92.59, QED 0.25
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccccc6F)C5=O)cc4F)c3s2)c1
InChIKey: BGHOGQNFMBHPKJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-fused recombinant c-Met catalytic domain expressed in baculovirus-infected Trichoplusia ni Hi5 cells after 30 mins by DELFIA assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 560.59, ALogP 6.72, HBA 7, HBD 1, PSA 92.59, QED 0.25
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccccc6OC)C5=O)cc4F)c3s2)c1
InChIKey: NXLXVWKXBAWMDC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-fused recombinant c-Met catalytic domain expressed in baculovirus-infected Trichoplusia ni Hi5 cells after 30 mins by DELFIA assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 572.62, ALogP 6.59, HBA 8, HBD 1, PSA 101.82, QED 0.24
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)N5CCN(c6ccccc6)C5=O)cc4F)c3s2)c1
InChIKey: NLEDHYBQBOGUPV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-fused recombinant c-Met catalytic domain expressed in baculovirus-infected Trichoplusia ni Hi5 cells after 30 mins by DELFIA assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 544.64, ALogP 6.27, HBA 7, HBD 1, PSA 75.52, QED 0.26
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2)(C2CCCCN2C)CC1
InChIKey: CBWVATIPNQMZLG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human glycine transporter 1
Measurement: IC50 = 3314 nM (pChEMBL 5.480000019073486)
Descriptors: MW 421.61, ALogP 2.72, HBA 4, HBD 1, PSA 69.72, QED 0.73
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2C)(C2CCCCN2C)CC1
InChIKey: SWVVSDXPKAMGBO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human glycine transporter 1
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 435.63, ALogP 3.03, HBA 4, HBD 1, PSA 69.72, QED 0.71
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2OC(F)(F)F)(C2CCCCN2C)CC1
InChIKey: IEXOGVRKQGANHX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human glycine transporter 1
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 505.6, ALogP 3.62, HBA 5, HBD 1, PSA 78.95, QED 0.58
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2Cl)(C2CCCCN2C)CC1
InChIKey: WMAGNGMQCPAEGF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human glycine transporter 1
Measurement: IC50 = 58.9 nM (pChEMBL 7.230000019073486)
Descriptors: MW 456.05, ALogP 3.38, HBA 4, HBD 1, PSA 69.72, QED 0.68
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C2CCCCC2OC(C)=O)CC1
InChIKey: URWCNLOVLPGZBN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of Glyt1
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 533.52, ALogP 4.67, HBA 5, HBD 1, PSA 92.78, QED 0.49
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(N2CCC2)CC1
InChIKey: WITNMAGOLNNLJI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of Glyt1
Measurement: IC50 = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 448.42, ALogP 3, HBA 4, HBD 1, PSA 69.72, QED 0.7
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(CC2CC2)CC1
InChIKey: BZVQHTBVWLIZLY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of Glyt1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 447.43, ALogP 4.35, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2ccccn2)CC1
InChIKey: YJQPWHPXXHHNQS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human glycine transporter 1
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 470.42, ALogP 3.89, HBA 4, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](C#N)(c3ccc(C#N)cc3)CC2)cc1)C(F)(F)F
InChIKey: BYOASLXCOMWGNB-RNXOBYDBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of FLAG-tagged full length human 11beta-HSD1 expressed in baculovirus-infected Trichoplusia ni Hi5 cells assessed as reduction of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 481.52, ALogP 5.34, HBA 4, HBD 1, PSA 88.12, QED 0.62
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](C#N)(c3cccnc3)CC2)cc1)C(F)(F)F
InChIKey: ATTORKVSFGMMEY-XWGVYQGASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of FLAG-tagged full length human 11beta-HSD1 expressed in baculovirus-infected Trichoplusia ni Hi5 cells assessed as reduction of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 457.5, ALogP 4.86, HBA 4, HBD 1, PSA 77.22, QED 0.7
Compound (SMILES): COc1cc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3F)cs2)cnc1N1CCC(C(=O)O)CC1
InChIKey: URXNVLWKITVWBV-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor transfected in mouse BAF3 cells assessed as stimulation of beta lactamase activity incubated in dark up to 1 hr
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 524.5, ALogP 4.92, HBA 7, HBD 2, PSA 104.65, QED 0.44
Compound (SMILES): CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O
InChIKey: XDXWLKQMMKQXPV-QYQHSDTDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of rapid delayed inward rectifying potassium current (IKr) measured using manual patch clamp assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 442.48, ALogP 4.56, HBA 6, HBD 3, PSA 114.59, QED 0.4
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2c(F)cccc2F)c2c(Oc3ccc4ccccc4c3)cccc21
InChIKey: IJPUKMRHKLHVBI-FYWRMAATSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of normal buffer
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 518.54, ALogP 5.92, HBA 5, HBD 1, PSA 77.4, QED 0.28
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cc(F)cc(F)c2)c2c(Oc3ccc4ccccc4c3)cccc21
InChIKey: ALGHFVPGLKKOKU-ZRDIBKRKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of normal buffer
Measurement: IC50 = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 518.54, ALogP 5.92, HBA 5, HBD 1, PSA 77.4, QED 0.28
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cccc(F)c2)c2c(Oc3ccc4ccccc4c3)cccc21
InChIKey: GVWAIGDFTXJOEN-FYWRMAATSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of normal buffer
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 500.55, ALogP 5.78, HBA 5, HBD 1, PSA 77.4, QED 0.3
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccccc2F)c2c(Oc3ccc4ccccc4c3)cccc21
InChIKey: YGPBDLMBWYNQKC-JQIJEIRASA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of normal buffer
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 500.55, ALogP 5.78, HBA 5, HBD 1, PSA 77.4, QED 0.3
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1nn[nH]c1NCc1ccncc1
InChIKey: LBPHTESOYSCSHT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay in presence of 2 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.31, ALogP 3.08, HBA 5, HBD 3, PSA 95.59, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc2ncc(C(N)=O)c(Nc3cccc(O)c3)c2c1
InChIKey: IGLPLJCGSQJIRX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 357.39, ALogP 2.19, HBA 6, HBD 3, PSA 122.38, QED 0.66
Compound (SMILES): COc1cccc(Nc2c(C(N)=O)cnc3ccc(S(C)(=O)=O)cc23)c1
InChIKey: SEAXCOHUTXPNQE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 371.42, ALogP 2.49, HBA 6, HBD 2, PSA 111.38, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc2ncc(C(N)=O)c(NC3CCOCC3)c2c1
InChIKey: RJRWPOQLLSAQFQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 349.41, ALogP 1.33, HBA 6, HBD 2, PSA 111.38, QED 0.86
Compound (SMILES): CS(=O)(=O)c1ccc2ncc(C(N)=O)c(N)c2c1
InChIKey: MIVNOWLAFBBUAO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 265.29, ALogP 0.32, HBA 5, HBD 2, PSA 116.14, QED 0.81
Compound (SMILES): Cc1ccc([C@H](Nc2nsnc2Nc2ccc(C(F)(F)F)c(C(=O)N(C)C)c2O)C(C)(C)C)o1
InChIKey: UXUIKTKXWYNOMQ-KRWDZBQOSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of IL8 from CXCR1 receptor
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 497.54, ALogP 5.81, HBA 8, HBD 3, PSA 103.52, QED 0.37
Compound (SMILES): Cc1ccc([C@H](Nc2nsnc2Nc2cccc(C(=O)N(C)CCC#N)c2O)C(C)(C)C)o1
InChIKey: LUNAFTMLJLEOEQ-IBGZPJMESA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of IL8 from CXCR1 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 468.58, ALogP 5.07, HBA 9, HBD 3, PSA 127.31, QED 0.39
Compound (SMILES): CC(C)c1coc([C@H](Nc2nsnc2Nc2cccc(C(=O)N(C)CCC#N)c2O)C(C)(C)C)c1
InChIKey: WYWJXUDCXPYMIQ-NRFANRHFSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of IL8 from CXCR1 receptor
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 496.64, ALogP 5.89, HBA 9, HBD 3, PSA 127.31, QED 0.31
Compound (SMILES): CN(CCC#N)C(=O)c1cccc(Nc2nsnc2N[C@@H](c2ccco2)C(C)(C)C)c1O
InChIKey: SCSNKXZAGMCAGA-SFHVURJKSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of IL8 from CXCR1 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 454.56, ALogP 4.77, HBA 9, HBD 3, PSA 127.31, QED 0.42
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC1c2ccccc2Cc2ccccc21
InChIKey: QBADAHRHGKRIFZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Binding affinity to rat sst1 receptor
Measurement: Kd = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 498.63, ALogP 4.69, HBA 5, HBD 0, PSA 69.93, QED 0.33
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC1c2ccccc2Sc2ccccc21
InChIKey: HSWFDFXDSSMRAL-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Binding affinity to rat sst1 receptor
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 516.67, ALogP 5.25, HBA 6, HBD 0, PSA 69.93, QED 0.3
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC1c2ccccc2Oc2ccccc21
InChIKey: RGWWTHDDTJREMB-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Binding affinity to rat sst1 receptor
Measurement: Kd = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 500.6, ALogP 4.89, HBA 6, HBD 0, PSA 79.16, QED 0.32
Compound (SMILES): Cc1cc(Nc2cc(Nc3ccc(-c4nc5ccccc5s4)cc3)ccn2)n[nH]1
InChIKey: MVXAWROAJALYHX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.5, ALogP 5.88, HBA 6, HBD 3, PSA 78.52, QED 0.34
Compound (SMILES): CNc1nccc(Nc2ccc(-c3nc4ccccc4s3)cc2)n1
InChIKey: IXMITROVYBNKPV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.42, ALogP 4.54, HBA 6, HBD 2, PSA 62.73, QED 0.57
Compound (SMILES): CNc1ccnc(Nc2ccc(-c3nc4ccccc4s3)cc2)n1
InChIKey: OFMHGXYMLMHJTB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.42, ALogP 4.54, HBA 6, HBD 2, PSA 62.73, QED 0.57
Compound (SMILES): CN(C)c1ccnc(Nc2ccc(-c3nc4ccccc4s3)cc2)n1
InChIKey: UTQLMOIUFSXMLI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.45, ALogP 4.56, HBA 6, HBD 1, PSA 53.94, QED 0.59
Compound (SMILES): CN1CCN(c2ccnc(Nc3ccc(-c4nc5ccccc5s4)cc3)n2)CC1
InChIKey: LEIAHMPZLJHAET-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.53, ALogP 4.25, HBA 7, HBD 1, PSA 57.18, QED 0.55
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccccc6)C5=S)cc4F)c3s2)c1
InChIKey: UBDQNKLDLKXAGY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-fused recombinant c-Met catalytic domain expressed in baculovirus-infected Trichoplusia ni Hi5 cells after 30 mins by DELFIA assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 544.64, ALogP 6.27, HBA 7, HBD 1, PSA 75.52, QED 0.26
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C2CCCCN2C)CC1
InChIKey: YOXAXZMACJPJQC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human glycine transporter 1
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 490.5, ALogP 4.03, HBA 4, HBD 1, PSA 69.72, QED 0.63
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2cc(F)cc(F)c2Cl)(C2CCCCN2C)CC1
InChIKey: GAUTYHKZTBWXHG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human glycine transporter 1
Measurement: IC50 = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 492.03, ALogP 3.65, HBA 4, HBD 1, PSA 69.72, QED 0.59
Compound (SMILES): CC(O)CS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2ccccn2)CC1
InChIKey: RBRLRTCNNWYHOC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of Glyt1
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 486.42, ALogP 2.86, HBA 5, HBD 2, PSA 99.6, QED 0.63
Compound (SMILES): CC(F)CS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2ccccn2)CC1
InChIKey: APNRKEHPFWVCRH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of Glyt1
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 488.41, ALogP 3.84, HBA 4, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): CS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2ccccn2)CC1
InChIKey: RONOFEJNGVTDCL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of Glyt1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 442.37, ALogP 3.11, HBA 4, HBD 1, PSA 79.37, QED 0.77
Compound (SMILES): CCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2ccccn2)CC1
InChIKey: JQPVQIFVPJCFHS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of Glyt1
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 456.39, ALogP 3.5, HBA 4, HBD 1, PSA 79.37, QED 0.72
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](C#N)(C3CC3)CC2)cc1)C(F)(F)F
InChIKey: GAFZWYWWVFDQDB-BVSLBCMMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of FLAG-tagged full length human 11beta-HSD1 expressed in baculovirus-infected Trichoplusia ni Hi5 cells assessed as reduction of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 420.48, ALogP 4.92, HBA 3, HBD 1, PSA 64.33, QED 0.74
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](O)(c3ccccc3)CC2)cc1)C(F)(F)F
InChIKey: BZCSWBLULJWALH-OEMFJLHTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of FLAG-tagged full length human 11beta-HSD1 expressed in baculovirus-infected Trichoplusia ni Hi5 cells assessed as reduction of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 447.5, ALogP 4.89, HBA 3, HBD 2, PSA 60.77, QED 0.69
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(Cl)cc2)c2c(Oc3ccc4ccccc4c3)cccc21
InChIKey: YHAGXNIBTRAJQS-MHWRWJLKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of normal buffer
Measurement: IC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 517.01, ALogP 6.3, HBA 5, HBD 1, PSA 77.4, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)/C=C/c2cn(C)c3cccc(Oc4ccc5ccccc5c4)c23)cc1
InChIKey: GRCSUQBOOATEIZ-GZTJUZNOSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of normal buffer
Measurement: IC50 = 100.8 nM (pChEMBL 7)
Descriptors: MW 512.59, ALogP 5.65, HBA 6, HBD 1, PSA 86.63, QED 0.28
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c2c(Oc3ccc4ccccc4c3)cccc21
InChIKey: HFOHMUZQYALZBU-ZRDIBKRKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of normal buffer
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 572.51, ALogP 6.34, HBA 5, HBD 1, PSA 77.4, QED 0.11
Compound (SMILES): CS(=O)(=O)c1ccc2ncc(C(N)=O)c(Nc3cccc(Cl)c3)c2c1
InChIKey: RLLHYOFPZIGEEP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 375.84, ALogP 3.13, HBA 5, HBD 2, PSA 102.15, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc2ncc(C(N)=O)c(Nc3cccc(C#N)c3)c2c1
InChIKey: MXGXXUDJDPPFAZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 366.4, ALogP 2.35, HBA 6, HBD 2, PSA 125.94, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc2ncc(C(N)=O)c(Nc3cccc4c3CCO4)c2c1
InChIKey: PAHFUSOOJGKHIO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 383.43, ALogP 2.42, HBA 6, HBD 2, PSA 111.38, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc2ncc(C(N)=O)c(Nc3cccnc3)c2c1
InChIKey: BTBYOFWNTOWEJF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 342.38, ALogP 1.88, HBA 6, HBD 2, PSA 115.04, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc2ncc(C(N)=O)c(Nc3cccc(CN)c3)c2c1
InChIKey: QSCSMYDWWRLCHU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 370.43, ALogP 1.94, HBA 6, HBD 3, PSA 128.17, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(-c2ccccc2)n(-c2ccnc3cc(Cl)ccc23)n1)C(=O)O
InChIKey: PEGYBOFPNDMHLK-NRFANRHFSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 expressed in CHOK1 cells by calcium mobilization assay
Measurement: EC50 = 2043 nM (pChEMBL 5.690000057220459)
Descriptors: MW 462.94, ALogP 4.97, HBA 5, HBD 2, PSA 97.11, QED 0.4
Compound (SMILES): COc1ccccc1-c1cc(C(=O)N[C@@H](CC(C)C)C(=O)O)nn1-c1ccnc2cc(Cl)ccc12
InChIKey: QWNZBGNWUGSPGW-NRFANRHFSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 expressed in CHOK1 cells by calcium mobilization assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 492.96, ALogP 4.98, HBA 6, HBD 2, PSA 106.34, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(-c2ccccc2OC(F)(F)F)n(-c2ccnc3cc(Cl)ccc23)n1)C(=O)O
InChIKey: AWBJCBBPHILPEC-FQEVSTJZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 expressed in CHOK1 cells by calcium mobilization assay
Measurement: EC50 = 1214 nM (pChEMBL 5.920000076293945)
Descriptors: MW 546.93, ALogP 5.87, HBA 6, HBD 2, PSA 106.34, QED 0.29
Compound (SMILES): CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O.CS(=O)(=O)O
InChIKey: FNDLQABGYJQJPH-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells assessed as imposed acidosis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 283.35, ALogP 0.63, HBA 3, HBD 2, PSA 115.61, QED 0.62
Compound (SMILES): CS(=O)(=O)O.Cc1[nH]c(-c2ccccc2)nc1C(=O)N=C(N)N
InChIKey: LVVBKUZOTACNIK-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells assessed as imposed acidosis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 243.27, ALogP 0.8, HBA 2, HBD 3, PSA 110.15, QED 0.53
Compound (SMILES): CS(=O)(=O)O.CS(=O)(=O)O.Cc1ccccc1-c1nc(C(=O)N=C(N)N)c(C)[nH]1
InChIKey: PDZJOETYNZVBFL-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells assessed as imposed acidosis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 257.3, ALogP 1.11, HBA 2, HBD 3, PSA 110.15, QED 0.55
Compound (SMILES): CS(=O)(=O)O.Cc1cccc(-c2nc(C(=O)N=C(N)N)c(C)[nH]2)c1
InChIKey: LVJPUNHOOVDCOS-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells assessed as imposed acidosis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 257.3, ALogP 1.11, HBA 2, HBD 3, PSA 110.15, QED 0.55
Compound (SMILES): CS(=O)(=O)O.CS(=O)(=O)O.Cc1ccc(-c2nc(C(=O)N=C(N)N)c(C)[nH]2)cc1
InChIKey: KMPBOHLENCZWKN-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells assessed as imposed acidosis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 257.3, ALogP 1.11, HBA 2, HBD 3, PSA 110.15, QED 0.55
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC1c2ccccc2-c2ccccc21
InChIKey: OZZXZQHWEXYLEZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity to human SST1 receptor
Measurement: Kd = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 484.6, ALogP 4.77, HBA 5, HBD 0, PSA 69.93, QED 0.34
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCn1c2ccccc2c2ccccc21
InChIKey: GRDUAFHKDVPDQM-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Binding affinity to rat sst1 receptor
Measurement: Kd = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 485.59, ALogP 4.37, HBA 6, HBD 0, PSA 74.86, QED 0.27
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCc1cccc2ccccc12
InChIKey: WMAHWCXOZKUBEG-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Binding affinity to rat sst1 receptor
Measurement: Kd = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 446.55, ALogP 3.96, HBA 5, HBD 0, PSA 69.93, QED 0.39
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCc1ccc2ccccc2c1
InChIKey: AHFRNOMKDNFCHT-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Binding affinity to rat sst1 receptor
Measurement: Kd = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 446.55, ALogP 3.96, HBA 5, HBD 0, PSA 69.93, QED 0.39
Compound (SMILES): Cc1cc(Nc2ccnc(Nc3ccc(-c4nc5ccccc5s4)cc3)n2)n[nH]1
InChIKey: KOFCLQKGQYBGNB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.48, ALogP 5.27, HBA 7, HBD 3, PSA 91.41, QED 0.37
Compound (SMILES): COc1cc(Nc2nccc(Nc3cc(C)[nH]n3)n2)ccc1-c1nc2ccccc2s1
InChIKey: HSMLVQPVLGLUCI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.51, ALogP 5.28, HBA 8, HBD 3, PSA 100.64, QED 0.34
Compound (SMILES): c1ccc2sc(-c3ccc(Nc4ncnc5[nH]ccc45)cc3)nc2c1
InChIKey: CZUVMGAHFHQKLM-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.42, ALogP 4.98, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): COc1cc(Nc2ncnc3[nH]ccc23)ccc1-c1nc2ccccc2s1
InChIKey: CXJQAZDGOBZGLJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.44, ALogP 4.99, HBA 6, HBD 2, PSA 75.72, QED 0.46
Compound (SMILES): COc1nc(Nc2ccc(-c3nc4ccccc4s3)cc2)c2cc[nH]c2n1
InChIKey: OJBMEBMIUCBAAE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.44, ALogP 4.99, HBA 6, HBD 2, PSA 75.72, QED 0.46
Compound (SMILES): CCCCc1ccc(O)cc1O
InChIKey: CSHZYWUPJWVTMQ-UHFFFAOYSA-N
Target: Polyphenol oxidase 1 (SINGLE PROTEIN), Agaricus bisporus
UniProt: Q00024
Assay: Inhibition Assay: Reader: Synergy HT program: tyrosinase 280-490 kinetics: kinetics over 45 minutes, reading at t=10 minutes, Tests in transparent 96-well plates, Phosphate buffer (pH 6.8), Enzyme: mushroom tyrosinase (T-3824, Sigma), Substrate: L-tyrosine (T-3754, Sigma), Positive control: Kojic acid (KA) (60890, Fluka) (reference inhibitor). Reference Molecules for the Test: Kojic acid: 9 μM<IC50<20 μM (PPO), 3 &muM<IC50<7 μM (MPMO); Vitamin C: 20 μM<IC50<40 μM (PPO); Reduced glutathione: 55% inhibition at 25 μM (PPO), IC50=1-2 μM (MPMO); Hydroquinone: IC50=3-4 μM (MPMO); Arbutin: 57% inhibition at 88 μM (MPMO).
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 166.22, ALogP 2.44, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): CCCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2ccccn2)CC1
InChIKey: WAZKNLDRBXLKFS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of Glyt1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 484.45, ALogP 4.28, HBA 4, HBD 1, PSA 79.37, QED 0.61
Compound (SMILES): O=C(NCC1(c2ccccn2)CCN(S(=O)(=O)C2CC2)CC1)c1ccc(Cl)cc1Cl
InChIKey: NTHIUNUSDAUDKD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of Glyt1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 468.41, ALogP 3.64, HBA 4, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): CC(C)S(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2ccccn2)CC1
InChIKey: MKMODMQNPONPAV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of Glyt1
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 470.42, ALogP 3.89, HBA 4, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): CN(C)S(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2ccccn2)CC1
InChIKey: DBDZIPGKWYSZPJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of Glyt1
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 471.41, ALogP 2.96, HBA 4, HBD 1, PSA 82.61, QED 0.7
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@@](O)(c3ccccc3)CC2)cc1)C(F)(F)F
InChIKey: BZCSWBLULJWALH-XWGVYQGASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of FLAG-tagged full length human 11beta-HSD1 expressed in baculovirus-infected Trichoplusia ni Hi5 cells assessed as reduction of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 447.5, ALogP 4.89, HBA 3, HBD 2, PSA 60.77, QED 0.69
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](O)(c3cccnc3)CC2)cc1)C(F)(F)F
InChIKey: WOQCMDAHCIEHJL-ACIOBRDBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of FLAG-tagged full length human 11beta-HSD1 expressed in baculovirus-infected Trichoplusia ni Hi5 cells assessed as reduction of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 448.49, ALogP 4.29, HBA 4, HBD 2, PSA 73.66, QED 0.72
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](O)(c3ccccn3)CC2)cc1)C(F)(F)F
InChIKey: CUEHRQNUQIQAOP-AJSBUHFISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of FLAG-tagged full length human 11beta-HSD1 expressed in baculovirus-infected Trichoplusia ni Hi5 cells assessed as reduction of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 448.49, ALogP 4.29, HBA 4, HBD 2, PSA 73.66, QED 0.72
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@@](C)(O)CC2)cc1)C(F)(F)F
InChIKey: FSGJUFBTMKSWJD-UHOSZYNNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of FLAG-tagged full length human 11beta-HSD1 expressed in baculovirus-infected Trichoplusia ni Hi5 cells assessed as reduction of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 385.43, ALogP 3.75, HBA 3, HBD 2, PSA 60.77, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc2[nH]c(-c3cscn3)nc2c1
InChIKey: KGMVTZZDGKDTEU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length CA1 expressed in Escherichia coli BL21 (DE3) by stopped flow CO2 hydration assay
Measurement: Ki = 50.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 280.33, ALogP 1.33, HBA 5, HBD 2, PSA 101.73, QED 0.74
Compound (SMILES): CS(=O)(=O)O.O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1
InChIKey: FYCODPVDEFFWSR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by radiometric assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 430.95, ALogP 5.1, HBA 7, HBD 3, PSA 91.83, QED 0.4
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3ccc(Cl)cc3Cl)cccc21
InChIKey: RJUJTNQHKHWOLR-BJMVGYQFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of normal buffer
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 537.37, ALogP 6.07, HBA 5, HBD 1, PSA 77.4, QED 0.3
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3ccc(Cl)cc3)cccc21
InChIKey: JMDUGQQDFPMWOZ-LFYBBSHMSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of normal buffer
Measurement: IC50 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 502.93, ALogP 5.42, HBA 5, HBD 1, PSA 77.4, QED 0.36
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3ccc(F)c(F)c3)cccc21
InChIKey: OZBGAGADZGVYPS-BJMVGYQFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of normal buffer
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 504.46, ALogP 5.05, HBA 5, HBD 1, PSA 77.4, QED 0.29
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3ccc(F)cc3F)cccc21
InChIKey: PEUBYBGARVCCPI-BJMVGYQFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of normal buffer
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 504.46, ALogP 5.05, HBA 5, HBD 1, PSA 77.4, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccc2ncc(C(N)=O)c(Nc3cccc(C(=O)O)c3)c2c1
InChIKey: KFXUACCFQUFZLW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 385.4, ALogP 2.18, HBA 6, HBD 3, PSA 139.45, QED 0.61
Compound (SMILES): COc1cc(Nc2c(C(N)=O)cnc3ccc(S(C)(=O)=O)cc23)ccc1F
InChIKey: ZZBYPKXYJVXBEF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 389.41, ALogP 2.63, HBA 6, HBD 2, PSA 111.38, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc2ncc(C(N)=O)c(Nc3cccc(Cl)c3F)c2c1
InChIKey: SZECUKKBGWQGFZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 393.83, ALogP 3.27, HBA 5, HBD 2, PSA 102.15, QED 0.71