lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCC[C@@H]1N=C(c2ccc(-c3ccccc3)cc2)c2[nH]c(C(=O)O)cc2N(CCc2ccc(O)cc2)C1=O
InChIKey: JYOIDCLSHGWNTR-VWLOTQADSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aortic ring assessed as urotensin-2 related peptide EC50 for induction of aortic ring contraction at 10 uM preincubated for 15 mins followed by urotensin-2 related peptide addition (Rvb = 13 nM)
Measurement: EC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 522.61, ALogP 4.62, HBA 5, HBD 4, PSA 132.01, QED 0.25
Compound (SMILES): NCCC[C@@H]1N=C(c2cccc3ccccc23)c2[nH]c(C(=O)O)cc2N(CCc2ccc(O)cc2)C1=O
InChIKey: TYWPNMIICXYZNU-QHCPKHFHSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aortic ring assessed as urotensin-2 related peptide EC50 for induction of aortic ring contraction at 10 uM preincubated for 15 mins followed by urotensin-2 related peptide addition (Rvb = 13 nM)
Measurement: EC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 496.57, ALogP 4.11, HBA 5, HBD 4, PSA 132.01, QED 0.29
Compound (SMILES): NCCC[C@@H]1N=C(c2ccc3ccccc3c2)c2[nH]c(C(=O)O)cc2N(CCc2ccc(O)cc2)C1=O
InChIKey: IIDDMSBKPMOGIT-QHCPKHFHSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aortic ring assessed as urotensin-2 related peptide EC50 for induction of aortic ring contraction at 10 uM preincubated for 15 mins followed by urotensin-2 related peptide addition (Rvb = 13 nM)
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 496.57, ALogP 4.11, HBA 5, HBD 4, PSA 132.01, QED 0.29
Compound (SMILES): NCCCC[C@@H]1N=C(c2ccc(-c3ccccc3)cc2)c2[nH]c(C(=O)O)cc2N(CCc2ccc(O)cc2)C1=O
InChIKey: JDRQJOWREKBTGS-SANMLTNESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aortic ring assessed as human urotensin-2 pEC50 for induction of aortic ring contraction at 15 uM preincubated for 15 mins followed by human urotensin-2 addition (Rvb = 8.71 +/- 0.08 no unit)
Measurement: EC50 = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 536.63, ALogP 5.01, HBA 5, HBD 4, PSA 132.01, QED 0.21
Compound (SMILES): NCCCC[C@@H]1N=C(c2cccc3ccccc23)c2[nH]c(C(=O)O)cc2N(CCc2ccc(O)cc2)C1=O
InChIKey: GGSFNDIYTHKJAY-DEOSSOPVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aortic ring assessed as human urotensin-2 pEC50 for induction of aortic ring contraction at 8 uM preincubated for 15 mins followed by human urotensin-2 addition (Rvb = 8.71 +/- 0.08 no unit)
Measurement: EC50 = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 510.59, ALogP 4.5, HBA 5, HBD 4, PSA 132.01, QED 0.25
Compound (SMILES): NCCCC[C@@H]1N=C(c2ccc3ccccc3c2)c2[nH]c(C(=O)O)cc2N(CCc2ccc(O)cc2)C1=O
InChIKey: LOTRUMFHUNAAMG-DEOSSOPVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aortic ring assessed as urotensin-2 related peptide EC50 for induction of aortic ring contraction at 10 uM preincubated for 15 mins followed by urotensin-2 related peptide addition (Rvb = 13 nM)
Measurement: EC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 510.59, ALogP 4.5, HBA 5, HBD 4, PSA 132.01, QED 0.25
Compound (SMILES): NCCC[C@@H]1N[C@H](c2ccc(-c3ccccc3)cc2)c2[nH]c(C(=O)O)cc2N(CCc2ccc(O)cc2)C1=O
InChIKey: IWZSKBNLFSKRNE-LBNVMWSVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aortic ring assessed as human urotensin-2 pEC50 for induction of aortic ring contraction at 11 uM preincubated for 15 mins followed by human urotensin-2 addition (Rvb = 8.71 +/- 0.08 no unit)
Measurement: EC50 = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 524.62, ALogP 4.46, HBA 5, HBD 5, PSA 131.68, QED 0.22
Compound (SMILES): NCCC[C@@H]1N[C@@H](c2cccc3ccccc23)c2[nH]c(C(=O)O)cc2N(CCc2ccc(O)cc2)C1=O
InChIKey: HDBUPMKLYFPHHI-OZXSUGGESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aortic ring assessed as human urotensin-2 pEC50 for induction of aortic ring contraction at 10 uM preincubated for 15 mins followed by human urotensin-2 addition (Rvb = 8.71 +/- 0.08 no unit)
Measurement: EC50 = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 498.58, ALogP 3.95, HBA 5, HBD 5, PSA 131.68, QED 0.25
Compound (SMILES): NCCC[C@@H]1N[C@H](c2cccc3ccccc23)c2[nH]c(C(=O)O)cc2N(CCc2ccc(O)cc2)C1=O
InChIKey: HDBUPMKLYFPHHI-JYFHCDHNSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aortic ring assessed as human urotensin-2 pEC50 for induction of aortic ring contraction at 10 uM preincubated for 15 mins followed by human urotensin-2 addition (Rvb = 8.71 +/- 0.08 no unit)
Measurement: EC50 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 498.58, ALogP 3.95, HBA 5, HBD 5, PSA 131.68, QED 0.25
Compound (SMILES): NCCCC[C@@H]1N[C@@H](c2ccc(-c3ccccc3)cc2)c2[nH]c(C(=O)O)cc2N(CCc2ccc(O)cc2)C1=O
InChIKey: DUNUPTQBHCOSBR-WNJJXGMVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aortic ring assessed as human urotensin-2 pEC50 for induction of aortic ring contraction at 14 uM preincubated for 15 mins followed by human urotensin-2 addition (Rvb = 8.71 +/- 0.08 no unit)
Measurement: EC50 = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 538.65, ALogP 4.85, HBA 5, HBD 5, PSA 131.68, QED 0.18
Compound (SMILES): NCCCC[C@@H]1N[C@H](c2ccc(-c3ccccc3)cc2)c2[nH]c(C(=O)O)cc2N(CCc2ccc(O)cc2)C1=O
InChIKey: DUNUPTQBHCOSBR-LITSAYRRSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aortic ring assessed as human urotensin-2 EC50 for induction of aortic ring contraction at 1 uM preincubated for 15 mins followed by human urotensin-2 addition (Rvb = 1.9 nM)
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 538.65, ALogP 4.85, HBA 5, HBD 5, PSA 131.68, QED 0.18
Compound (SMILES): NCCCC[C@@H]1N[C@@H](c2ccc3ccccc3c2)c2[nH]c(C(=O)O)cc2N(CCc2ccc(O)cc2)C1=O
InChIKey: IUMNOQFHHMHHNA-IGKIAQTJSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aortic ring assessed as urotensin-2 related peptide EC50 for induction of aortic ring contraction at 10 uM preincubated for 15 mins followed by urotensin-2 related peptide addition (Rvb = 13 nM)
Measurement: EC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 512.61, ALogP 4.34, HBA 5, HBD 5, PSA 131.68, QED 0.21
Compound (SMILES): NCCCC[C@@H]1N[C@H](c2ccc3ccccc3c2)c2[nH]c(C(=O)O)cc2N(CCc2ccc(O)cc2)C1=O
InChIKey: IUMNOQFHHMHHNA-RPLLCQBOSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aortic ring assessed as urotensin-2 related peptide EC50 for induction of aortic ring contraction at 10 uM preincubated for 15 mins followed by urotensin-2 related peptide addition (Rvb = 13 nM)
Measurement: EC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 512.61, ALogP 4.34, HBA 5, HBD 5, PSA 131.68, QED 0.21
Compound (SMILES): CC(C)CCNC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: CHTDAZARBWINCK-YADHBBJMSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of CBP (unknown origin)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 521.66, ALogP 2.5, HBA 6, HBD 6, PSA 171.88, QED 0.16
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](CCCCN)C(=O)O)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC1=O
InChIKey: VNOIUJQJSYNRHB-NCUXDPMLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor2a (unknown origin)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 808.98, ALogP 1.07, HBA 9, HBD 9, PSA 261.39, QED 0.13
Compound (SMILES): C#CC1=CC[C@@H](N(CCC)CCCCNC(=O)c2ccc(OCCCc3cn(CCCC)nn3)c(OC)c2)CO1
InChIKey: XPMUUENUQYZASR-HHHXNRCGSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor transfected in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 551.73, ALogP 4.63, HBA 8, HBD 1, PSA 90.74, QED 0.21
Compound (SMILES): C#CC1=CC[C@H](N(CCC)CCCCNC(=O)c2ccc(OCCCc3cn(CCCC)nn3)c(OC)c2)CO1
InChIKey: XPMUUENUQYZASR-MHZLTWQESA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor transfected in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 551.73, ALogP 4.63, HBA 8, HBD 1, PSA 90.74, QED 0.21
Compound (SMILES): CCCCn1cc(CCCOc2ccc(C(=O)NCCCCN(CCC)CCc3ccc(O)c4[nH]c(=O)ccc34)cc2OC)nn1
InChIKey: BOUDGQUEAMMTAE-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor transfected in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 632.81, ALogP 5.11, HBA 9, HBD 3, PSA 134.6, QED 0.11
Compound (SMILES): CCCCn1cc(CCCOc2ccc(C(=O)NCCCCN(CCC)[C@@H]3CCc4c(O)cccc4C3)cc2OC)nn1
InChIKey: OVKBSFKFSBQCLW-GDLZYMKVSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor transfected in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 591.8, ALogP 5.58, HBA 8, HBD 2, PSA 101.74, QED 0.19
Compound (SMILES): CCCCn1cc(CCCOc2ccc(C(=O)NCCCCN(CCC)[C@H]3CCc4c(O)cccc4C3)cc2OC)nn1
InChIKey: OVKBSFKFSBQCLW-LJAQVGFWSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor transfected in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 591.8, ALogP 5.58, HBA 8, HBD 2, PSA 101.74, QED 0.19
Compound (SMILES): CC(=O)Nc1ccc(OCC(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)cc1
InChIKey: OELJWSCTEOSSHN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptors mGlu7 and mGlu8: Potency at rat mGlu4/calcium.   (Class of assay: confirmatory) 
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 428.44, ALogP 4.92, HBA 5, HBD 1, PSA 69.56, QED 0.52
Compound (SMILES): CCOc1ccc(-n2c(C)cc(C(=O)CSCc3ccc(OC)cc3)c2C)cc1
InChIKey: WXUGPHBBQXCXOP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptors mGlu7 and mGlu8: Potency at rat mGlu4/calcium.   (Class of assay: confirmatory) 
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 409.55, ALogP 5.62, HBA 5, HBD 0, PSA 40.46, QED 0.43
Compound (SMILES): COC(=O)c1ccc(-n2c(C)cc(C(=O)COc3ccc(OC(C)=O)cc3)c2C)cc1
InChIKey: GGXSBLZHGCKJOF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptors mGlu7 and mGlu8: Potency at rat mGlu4/calcium.   (Class of assay: confirmatory) 
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 421.45, ALogP 4.07, HBA 7, HBD 0, PSA 83.83, QED 0.32
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(CC3CCCO3)c2C)cc1
InChIKey: MWPCXJCTPBTOTL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptors mGlu7 and mGlu8: Potency at rat mGlu4/calcium.   (Class of assay: confirmatory) 
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 386.52, ALogP 4.22, HBA 5, HBD 1, PSA 60.33, QED 0.57
Compound (SMILES): COc1ccc(CN2CCNCC2)c(OC)c1OC.Cl.Cl
InChIKey: VYFLPFGUVGMBEP-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 8260 nM (pChEMBL 5.079999923706055)
Descriptors: MW 266.34, ALogP 1.12, HBA 5, HBD 1, PSA 42.96, QED 0.86
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)cc1
InChIKey: WXLGXQNITHVMNC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptors mGlu7 and mGlu8: Potency at rat mGlu4/calcium.   (Class of assay: confirmatory) 
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 457.58, ALogP 3.67, HBA 6, HBD 2, PSA 111.26, QED 0.42
Compound (SMILES): COc1ccc(SCC(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)cc1
InChIKey: LKAQDCQASCWLEL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptors mGlu7 and mGlu8: Potency at rat mGlu4/calcium.   (Class of assay: confirmatory) 
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 417.48, ALogP 5.68, HBA 5, HBD 0, PSA 40.46, QED 0.35
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(-c3cccc(F)c3)c2C)cc1
InChIKey: JOIHRJCYZWQSEI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptors mGlu7 and mGlu8: Potency at rat mGlu4/calcium.   (Class of assay: confirmatory) 
Measurement: EC50  3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 396.49, ALogP 5.17, HBA 4, HBD 1, PSA 51.1, QED 0.46
Compound (SMILES): COc1ccc(CN2CCO[C@@H](CCc3ccccc3)C2)cc1
InChIKey: DFDOLOVKMMATDA-FQEVSTJZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: PubChem BioAssay. Counterscreening of D4 Antagonists against Dopamine 3 DRD3 (Human), Confirmatory Assay.   (Class of assay: confirmatory) 
Measurement: IC50  8170 nM (pChEMBL 5.0879998207092285)
Descriptors: MW 311.43, ALogP 3.53, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1cccnc1)c1cc2ccccc2o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: UGPYCJSKAKFLOA-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PubChem BioAssay. PLD2 Cellular Concentration Response Study.   (Class of assay: confirmatory) 
Measurement: IC50  2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 433.51, ALogP 1.98, HBA 6, HBD 2, PSA 90.71, QED 0.62
Compound (SMILES): COC(=O)CC1OCC=C2CN3CCC45C6=CC(=O)C(=O)C([N+](=O)[O-])=C6NC4C1C2CC35
InChIKey: SQRIXNSYQKKNBG-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 441.44, ALogP 0.12, HBA 9, HBD 1, PSA 128.08, QED 0.16
Compound (SMILES): CN(C)c1ccncc1
InChIKey: VHYFNPMBLIVWCW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H] N-Methylscopolamine from human recombinant M5 receptor expressed in CHO-K1 cell membranes incubated for 2 hrs
Measurement: Ki = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 122.17, ALogP 1.15, HBA 2, HBD 0, PSA 16.13, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(-c3nc(C)cs3)c2C)cc1
InChIKey: JTDCETOEMIZIIQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptors mGlu7 and mGlu8: Potency at rat mGlu4/calcium.   (Class of assay: confirmatory) 
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 399.54, ALogP 4.79, HBA 6, HBD 1, PSA 63.99, QED 0.48
Compound (SMILES): c1ccc(-c2cc(NCCN3CCOCC3)c3ccccc3n2)cc1
InChIKey: GSUHOMSETADTQR-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: LMPTP Primary Screening Protocol: A listing of materials is provided:    Item, source, catalog no.    LMPTP-A Enzyme Stock Solution (4.22 mg/ml or 206.8 μM), SBMRI Protein Facility,    N/A    OMFP, Sigma, M2629-100 MG    Bis-Tris pH 6.0, Fisher Sci, BP301-100    Triton-X 100, Sigma, T9284    DTT, Sigma, D9779    Mol. Grade Water, Mediatech, Inc., 46-000-CM    1536-well black High base opaque bottom plate, Nexus Biosystems, 00019120Final assay conditions are:    0.625 nM LMPTP-A Enzyme    40 μM OMFP    50 mM Bis-Tris pH 6.0    1 mM DTT    0.01% Triton-X 100    20 μM test compound    3% DMSO (2% from substrate and 1% from compounds)    6 μL reaction volume    50 minutes incubation at room tempAssay Procedure    1. Prepare Reagents as described in section F. Recipe.    2. Using LabCyte Echo, transfer 60 nL from 2 mM test compound source plate into assay plate Col. 5-48 (final concentration of test compounds is 20 μM). 60 nL of DMSO should be transferred to col. 1-4 for positive and negative control wells.    3. Spin plates at 1000 rpm for 1 minute in centrifuge.    4. Using the Beckman Coulter Bioraptr, add 3 μL/well of control buffer to columns 1 and 2.    5. Using the Bioraptr, add 3 μL/well of enzyme solution to col. 3-48.    6. Using the Bioraptr, add 3 μL/well of substrate solution to col. 1-48.    7. Spin plates at 1000 rpm for 1 minute in centrifuge.    8. Incubate plates in the dark at room temperature for 50 minutes.    9. Read plates on PerkinElmer Viewlux using a FI protocol.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 333.44, ALogP 3.65, HBA 4, HBD 1, PSA 37.39, QED 0.77
Compound (SMILES): COC(=O)c1ccc(-n2c(C)cc(C(=O)CSCc3cccc(C)c3)c2C)cc1
InChIKey: FPZRLVWMYYWLRU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptors mGlu7 and mGlu8: Potency at rat mGlu4/calcium.   (Class of assay: confirmatory) 
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 407.54, ALogP 5.31, HBA 5, HBD 0, PSA 48.3, QED 0.39
Compound (SMILES): COC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3ccc(N(C)C(C)=O)cc3)c2C)cc1
InChIKey: NADNOPSVGHDFRP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptors mGlu7 and mGlu8: Potency at rat mGlu4/calcium.   (Class of assay: confirmatory) 
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 450.56, ALogP 4.84, HBA 6, HBD 0, PSA 68.61, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(C(=O)C(=O)NCC(=O)NCC(=O)O)c3ccccc32)cc1
InChIKey: BQQVMMHEBLDZBH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Competitive inhibition of human recombinant COX-2 by UV-Visible spectrophotometry
Measurement: Ki = 3122 nM (pChEMBL 5.510000228881836)
Descriptors: MW 457.46, ALogP 0.69, HBA 7, HBD 3, PSA 151.64, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(C(=O)C(=O)NCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c3ccccc32)cc1
InChIKey: MSUCZAQRBMNZKQ-VWLOTQADSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Competitive inhibition of human recombinant COX-2 by UV-Visible spectrophotometry
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 586.63, ALogP 2.78, HBA 7, HBD 4, PSA 167.43, QED 0.14
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(C(=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3ccccc32)cc1
InChIKey: HZMBENUCUXIBJO-VXKWHMMOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Competitive inhibition of human recombinant COX-2 by UV-Visible spectrophotometry
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 609.62, ALogP 1.25, HBA 9, HBD 5, PSA 217.62, QED 0.11
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(C(=O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)NCC(=O)O)c3ccccc32)cc1
InChIKey: UVNDWKYBZGLGEE-VWLOTQADSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Competitive inhibition of human recombinant COX-2 by UV-Visible spectrophotometry
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 586.63, ALogP 2.78, HBA 7, HBD 4, PSA 167.43, QED 0.14
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)C(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIKey: VRKFCJLHHOKPIH-SANMLTNESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Competitive inhibition of human recombinant COX-2 by UV-Visible spectrophotometry
Measurement: Ki = 1342 nM (pChEMBL 5.869999885559082)
Descriptors: MW 600.65, ALogP 2.87, HBA 8, HBD 3, PSA 156.43, QED 0.13
Compound (SMILES): COC(=O)CC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)C(=O)OC
InChIKey: HUQKHTMNNVJCEH-ZEQRLZLVSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Competitive inhibition of human recombinant COX-2 by UV-Visible spectrophotometry
Measurement: Ki = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 637.67, ALogP 1.43, HBA 11, HBD 3, PSA 195.62, QED 0.11
Compound (SMILES): COC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIKey: IXGKBHNNKBZUSL-SANMLTNESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Competitive inhibition of human recombinant COX-2 by UV-Visible spectrophotometry
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 600.65, ALogP 2.87, HBA 8, HBD 3, PSA 156.43, QED 0.13
Compound (SMILES): CNc1cc2c(cn1)cc(-c1ccc(F)c(NC(=O)Nc3cc(C(C)(C)C)no3)c1)c(=O)n2[C@H]1CCOC1
InChIKey: BIYLXMSIYSWZMT-KRWDZBQOSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of wild type CRAF (unknown origin) assessed as ADP formation measured for 5 hrs by pyruvate kinase/lactate dehydrogenase coupled assay in presence of ATP, MEK1, PEP, NADH
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 520.57, ALogP 5.14, HBA 8, HBD 3, PSA 123.31, QED 0.33
Compound (SMILES): CCn1c(=O)c(-c2ccc(F)c(NC(=O)Nc3cc(C(C)(C)C)no3)c2)cc2cnc(NC)cc21
InChIKey: BWWSAKOFIQJSSK-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of wild type CRAF (unknown origin) assessed as ADP formation measured for 5 hrs by pyruvate kinase/lactate dehydrogenase coupled assay in presence of ATP, MEK1, PEP, NADH
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 478.53, ALogP 5.19, HBA 7, HBD 3, PSA 114.08, QED 0.36
Compound (SMILES): CCn1c(=O)c(-c2cc(NC(=O)NCCC(C)(C)C)c(F)cc2C)cc2cnc(NC)cc21
InChIKey: RWHKUOWZHDGYHC-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of wild type CRAF (unknown origin) assessed as ADP formation measured for 5 hrs by pyruvate kinase/lactate dehydrogenase coupled assay in presence of ATP, MEK1, PEP, NADH
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 453.56, ALogP 5.13, HBA 5, HBD 3, PSA 88.05, QED 0.48
Compound (SMILES): CNc1cc2nc(C)c(-c3cc(NC(=O)NC[C@@H](O)C(C)(C)C)c(F)cc3C)cc2cn1
InChIKey: YBTZROQGXQXJCA-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type BRAF (unknown origin) assessed as ADP formation measured for 5 hrs by pyruvate kinase/lactate dehydrogenase coupled assay in presence of ATP, MEK1, NADH
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 439.54, ALogP 4.62, HBA 5, HBD 4, PSA 99.17, QED 0.46
Compound (SMILES): CNc1cc2nc(C)c(-c3cc(NC(=O)NCCC(C)(C)C)ccc3C)cc2cn1
InChIKey: WLXZGXQZOPTKEN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type BRAF (unknown origin) assessed as ADP formation measured for 5 hrs by pyruvate kinase/lactate dehydrogenase coupled assay in presence of ATP, MEK1, NADH
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 405.55, ALogP 5.51, HBA 4, HBD 3, PSA 78.94, QED 0.52
Compound (SMILES): CNc1ncc2cc(-c3ccc(F)c(NC(=O)NCCC(C)(C)C)c3)c(C)nc2n1
InChIKey: MWMSJCLJVPGLKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type BRAF (unknown origin) assessed as ADP formation measured for 5 hrs by pyruvate kinase/lactate dehydrogenase coupled assay in presence of ATP, MEK1, NADH
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 410.5, ALogP 4.74, HBA 5, HBD 3, PSA 91.83, QED 0.57
Compound (SMILES): CNc1cc2nc(C)c(-c3ccc(F)c(NC(=O)NCCC(C)(C)C)c3)cc2cn1
InChIKey: MIKNQZDKGNLBRE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type BRAF (unknown origin) assessed as ADP formation measured for 5 hrs by pyruvate kinase/lactate dehydrogenase coupled assay in presence of ATP, MEK1, NADH
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 409.51, ALogP 5.34, HBA 4, HBD 3, PSA 78.94, QED 0.53
Compound (SMILES): CNc1cc2nc(C)c(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)cc2cn1
InChIKey: KKEKAJKLZLESSB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type BRAF (unknown origin) assessed as ADP formation measured for 5 hrs by pyruvate kinase/lactate dehydrogenase coupled assay in presence of ATP, MEK1, NADH
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 423.54, ALogP 5.65, HBA 4, HBD 3, PSA 78.94, QED 0.5
Compound (SMILES): CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)cnc2n1
InChIKey: JZBKPHTXKRZFGY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type BRAF (unknown origin) assessed as ADP formation measured for 5 hrs by pyruvate kinase/lactate dehydrogenase coupled assay in presence of ATP, MEK1, NADH
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 410.5, ALogP 4.74, HBA 5, HBD 3, PSA 91.83, QED 0.57
Compound (SMILES): CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1
InChIKey: HHCBMISMPSAZBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type BRAF (unknown origin) assessed as ADP formation measured for 5 hrs by pyruvate kinase/lactate dehydrogenase coupled assay in presence of ATP, MEK1, NADH
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 424.52, ALogP 5.05, HBA 5, HBD 3, PSA 91.83, QED 0.53
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: MNVYCWBZLPRJPH-DYYZXQNHSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 507.61, ALogP 5.5, HBA 7, HBD 3, PSA 145.38, QED 0.07
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: JZWNYZVVZXZRRH-QXLPFXRRSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 523.6, ALogP 4.47, HBA 8, HBD 4, PSA 165.61, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C)(C)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: NKVRGJWGMLNVHA-DGVDTQEHSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Agonist activity at GPR34 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 535.66, ALogP 6.14, HBA 7, HBD 3, PSA 145.38, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](F)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: DXUUBZLPNHDDHL-YFKVPUFHSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 525.6, ALogP 5.45, HBA 7, HBD 3, PSA 145.38, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](F)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: DXUUBZLPNHDDHL-QXLPFXRRSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 525.6, ALogP 5.45, HBA 7, HBD 3, PSA 145.38, QED 0.06
Compound (SMILES): CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: XSJRZJQMAINRKX-KGMDJONISA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 495.55, ALogP 3.69, HBA 8, HBD 4, PSA 165.61, QED 0.08
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: XIVOBOJQPNEUSC-UXHICEINSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 497.57, ALogP 3.92, HBA 8, HBD 4, PSA 165.61, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: ZJMQYSXCPARLHG-MSOLQXFVSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 469.51, ALogP 3.14, HBA 8, HBD 4, PSA 165.61, QED 0.11
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: OBMNLLRGDUINGE-CVEARBPZSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 441.46, ALogP 2.36, HBA 8, HBD 4, PSA 165.61, QED 0.13
Compound (SMILES): CCCCCC/C=C\CCCCCCCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: CZDMDSMYEOVSIH-AQWUKCDYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.55, ALogP 4.72, HBA 7, HBD 3, PSA 145.38, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: SIUKGQNAMYOCLM-FQEVSTJZSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 481.57, ALogP 4.95, HBA 7, HBD 3, PSA 145.38, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: PQVATKARQXQHPW-SFHVURJKSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 453.51, ALogP 4.17, HBA 7, HBD 3, PSA 145.38, QED 0.13
Compound (SMILES): CCCCCCCCCCCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: WRZKQHFSPIARQF-INIZCTEOSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 425.46, ALogP 3.39, HBA 7, HBD 3, PSA 145.38, QED 0.16
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: MNVYCWBZLPRJPH-CZQLGGELSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 507.61, ALogP 5.5, HBA 7, HBD 3, PSA 145.38, QED 0.07
Compound (SMILES): CCCCCC/C=C\CCCCCCCCCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: FVUONKJHEPVLSM-RHVSLNNASA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 507.61, ALogP 5.5, HBA 7, HBD 3, PSA 145.38, QED 0.07
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCOC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: CYQYYSHPNYBPLP-UHAUOVHRSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 509.62, ALogP 4.95, HBA 7, HBD 4, PSA 148.54, QED 0.08
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: GLHIIVPBKPMJFL-YFKVPUFHSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 522.62, ALogP 4.05, HBA 7, HBD 5, PSA 168.41, QED 0.07
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)OC
InChIKey: QVEBZSGEOAIWGJ-MCNIBRDVSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 537.63, ALogP 4.56, HBA 9, HBD 3, PSA 154.61, QED 0.07
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H](C)[C@H](N)C(=O)O
InChIKey: TUOGAVKNETYDTH-IKZNXBAASA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 537.63, ALogP 4.86, HBA 8, HBD 4, PSA 165.61, QED 0.06
Compound (SMILES): CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H](C)[C@H](N)C(=O)O
InChIKey: CININUZNJQAHLY-BUELGENWSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 509.58, ALogP 4.08, HBA 8, HBD 4, PSA 165.61, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H](C)[C@H](N)C(=O)O
InChIKey: HDZUITQPPRNQFX-VWPQPMDRSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 511.59, ALogP 4.31, HBA 8, HBD 4, PSA 165.61, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H](C)[C@H](N)C(=O)O
InChIKey: IPBQIUXFMHESEL-NSHGMRRFSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 483.54, ALogP 3.53, HBA 8, HBD 4, PSA 165.61, QED 0.11
Compound (SMILES): CCCCCCCOc1ccccc1CCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: PEIJVSZKYNNUKV-MOPGFXCFSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 505.5, ALogP 2.42, HBA 9, HBD 4, PSA 174.84, QED 0.12
Compound (SMILES): CCCCCCCOc1cccc(CCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O)c1
InChIKey: GVRQXJPLWSCEMT-QUCCMNQESA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 505.5, ALogP 2.42, HBA 9, HBD 4, PSA 174.84, QED 0.12
Compound (SMILES): CCCCCCCOc1ccc(CCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O)cc1
InChIKey: QGNSHRQSKZGWBU-QUCCMNQESA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 505.5, ALogP 2.42, HBA 9, HBD 4, PSA 174.84, QED 0.12
Compound (SMILES): CCCCCCCCCOc1ccccc1CCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: SARTXBBEXNBKJM-RTWAWAEBSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 533.56, ALogP 3.2, HBA 9, HBD 4, PSA 174.84, QED 0.1
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: UGPFSBZYXQNTFH-PKTZIBPZSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 561.61, ALogP 3.98, HBA 9, HBD 4, PSA 174.84, QED 0.09
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O)c1
InChIKey: GXPNRLWGDNXGRW-VWNXMTODSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 561.61, ALogP 3.98, HBA 9, HBD 4, PSA 174.84, QED 0.09
Compound (SMILES): CCCCCCCCCCCOc1ccc(CCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O)cc1
InChIKey: RWKMEQNTOWIGOI-VWNXMTODSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 561.61, ALogP 3.98, HBA 9, HBD 4, PSA 174.84, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCOc1ccccc1CCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: QFYAJDRMEAIBSH-SXOMAYOGSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 617.72, ALogP 5.54, HBA 9, HBD 4, PSA 174.84, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCCCOc1cccc(CCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O)c1
InChIKey: WQJJSZPJURMPSD-IAPPQJPRSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 617.72, ALogP 5.54, HBA 9, HBD 4, PSA 174.84, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCCCOc1ccc(CCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O)cc1
InChIKey: IBNSOXBZKPVHNZ-IAPPQJPRSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 617.72, ALogP 5.54, HBA 9, HBD 4, PSA 174.84, QED 0.06
Compound (SMILES): CCCCCCCOc1ccccc1CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: FMJWNEQNALGMKR-IBGZPJMESA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 489.5, ALogP 3.45, HBA 8, HBD 3, PSA 154.61, QED 0.15
Compound (SMILES): CCCCCCCCCOc1ccccc1CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: OXBAEVIAVYNLMH-NRFANRHFSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 517.56, ALogP 4.23, HBA 8, HBD 3, PSA 154.61, QED 0.12
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: YBPJQSQZGMFTDC-QHCPKHFHSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 545.61, ALogP 5.01, HBA 8, HBD 3, PSA 154.61, QED 0.1
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c1
InChIKey: FDJQCIZKQRKPLN-DEOSSOPVSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 545.61, ALogP 5.01, HBA 8, HBD 3, PSA 154.61, QED 0.1
Compound (SMILES): CCCCCCCCCCCOc1ccc(CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)cc1
InChIKey: LSCJPEVNUYGUBE-DEOSSOPVSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 545.61, ALogP 5.01, HBA 8, HBD 3, PSA 154.61, QED 0.1
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)OC[C@@H](F)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: RJDYAPVWZJLYAA-PKTZIBPZSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 563.6, ALogP 4.96, HBA 8, HBD 3, PSA 154.61, QED 0.09
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)OCC(F)(F)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: JVTWQEXFPZBCJA-QFIPXVFZSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 581.59, ALogP 5.25, HBA 8, HBD 3, PSA 154.61, QED 0.09
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H](C)[C@H](N)C(=O)O)c1
InChIKey: GEYPUJKTNAJBTR-SYVJQLTCSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 575.64, ALogP 4.37, HBA 9, HBD 4, PSA 174.84, QED 0.08
Compound (SMILES): CCCCCCCOc1cccc(CCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H](C)[C@H](N)C(=O)O)c1
InChIKey: ITLYIRMTAPOHDS-KPLVRAHFSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 519.53, ALogP 2.81, HBA 9, HBD 4, PSA 174.84, QED 0.12
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)O[C@@H](C)[C@H](N)C(=O)O)c1
InChIKey: ZKEGUZOMPQPJEE-SYVJQLTCSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 574.65, ALogP 3.94, HBA 8, HBD 5, PSA 177.64, QED 0.09
Compound (SMILES): O=C(O)CNC(=O)Cn1c2c(c3cc(Cl)ccc31)CC[C@@H](C(=O)O)C2
InChIKey: GDLHNURWPJVHBH-SECBINFHSA-N
Target: Beta sliding clamp (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A988
Assay: Inhibition of Escherichia coli DNA sliding clamp protein using N-fluorescein (FAM)-QLDLF-OH tracer by fluorescence polarization assay
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 364.79, ALogP 1.69, HBA 4, HBD 3, PSA 108.63, QED 0.75
Compound (SMILES): O=C(O)CNC(=O)Cn1c2c(c3cc(Br)ccc31)CC[C@@H](C(=O)O)C2
InChIKey: IJOMTOSTTHHIJE-SECBINFHSA-N
Target: Beta sliding clamp (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A988
Assay: Inhibition of Escherichia coli DNA sliding clamp protein using N-fluorescein (FAM)-QLDLF-OH tracer by fluorescence polarization assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 409.24, ALogP 1.79, HBA 4, HBD 3, PSA 108.63, QED 0.7
Compound (SMILES): O=C(Cn1c2c(c3cc(Br)ccc31)CC[C@@H](C(=O)O)C2)N[C@H](Cc1ccccc1)C(=O)O
InChIKey: VVKCJZLVMZAHBK-DNVCBOLYSA-N
Target: Beta sliding clamp (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A988
Assay: Inhibition of Escherichia coli DNA sliding clamp protein using N-fluorescein (FAM)-QLDLF-OH tracer by fluorescence polarization assay
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 499.36, ALogP 3.41, HBA 4, HBD 3, PSA 108.63, QED 0.46
Compound (SMILES): O=C(Cn1c2c(c3cc(Br)ccc31)CC[C@@H](C(=O)O)C2)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: VVKCJZLVMZAHBK-BEFAXECRSA-N
Target: Beta sliding clamp (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A988
Assay: Inhibition of Escherichia coli DNA sliding clamp protein using N-fluorescein (FAM)-QLDLF-OH tracer by fluorescence polarization assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 499.36, ALogP 3.41, HBA 4, HBD 3, PSA 108.63, QED 0.46