lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=C(C)C(=O)C(CONC(=O)CCCCCCC(=O)Nc2ccccc2)=C(C)C1=O
InChIKey: HXFDEOSGMWWMSA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using MAZ1600 as fluorogenic substrate measured every 5 mins by optimized homogenous fluorescence based assay
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 426.51, ALogP 3.82, HBA 5, HBD 2, PSA 101.57, QED 0.32
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccccc1)NOCc1ccccc1
InChIKey: KQODFZXYJOSWAW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using MAZ1600 as fluorogenic substrate measured every 5 mins by optimized homogenous fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 4.21, HBA 3, HBD 2, PSA 67.43, QED 0.47
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 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 = 12.3 nM (pChEMBL 7.909999847412109)
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 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 = 2.63 nM (pChEMBL 8.579999923706055)
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 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 = 9.333 nM (pChEMBL 8.029999732971191)
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 urotensin-2 related peptide EC50 for induction of aortic ring contraction at 15 uM preincubated for 15 mins followed by urotensin-2 related peptide addition (Rvb = 13 nM)
Measurement: EC50 = 11.9 nM (pChEMBL 7.920000076293945)
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 urotensin-2 related peptide EC50 for induction of aortic ring contraction at 8 uM preincubated for 15 mins followed by urotensin-2 related peptide addition (Rvb = 13 nM)
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
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 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 = 4.677 nM (pChEMBL 8.329999923706055)
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 urotensin-2 related peptide EC50 for induction of aortic ring contraction at 11 uM preincubated for 15 mins followed by urotensin-2 related peptide addition (Rvb = 13 nM)
Measurement: EC50 = 8.1 nM (pChEMBL 8.09000015258789)
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 urotensin-2 related peptide pEC50 for induction of aortic ring contraction at 10 uM preincubated for 15 mins followed by urotensin-2 related peptide addition (Rvb = 7.89 +/- 0.08 no unit)
Measurement: EC50 = 3.631 nM (pChEMBL 8.4399995803833)
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 urotensin-2 related peptide pEC50 for induction of aortic ring contraction at 10 uM preincubated for 15 mins followed by urotensin-2 related peptide addition (Rvb = 7.89 +/- 0.08 no unit)
Measurement: EC50 = 4.571 nM (pChEMBL 8.34000015258789)
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 urotensin-2 related peptide EC50 for induction of aortic ring contraction at 14 uM preincubated for 15 mins followed by urotensin-2 related peptide addition (Rvb = 13 nM)
Measurement: EC50 = 10.2 nM (pChEMBL 7.989999771118164)
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 pEC50 for induction of aortic ring contraction at 4 uM preincubated for 15 mins followed by human urotensin-2 addition (Rvb = 8.71 +/- 0.08 no unit)
Measurement: EC50 = 3.467 nM (pChEMBL 8.460000038146973)
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 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 = 1.549 nM (pChEMBL 8.8100004196167)
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 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 = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 512.61, ALogP 4.34, HBA 5, HBD 5, PSA 131.68, QED 0.21
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: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor7a (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 591.8, ALogP 5.58, HBA 8, HBD 2, PSA 101.74, QED 0.19
Compound (SMILES): COc1ccc(CN2CCNCC2)c(OC)c1OC.Cl.Cl
InChIKey: VYFLPFGUVGMBEP-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 7190 nM (pChEMBL 5.139999866485596)
Descriptors: MW 266.34, ALogP 1.12, HBA 5, HBD 1, PSA 42.96, QED 0.86
Compound (SMILES): COc1ccc(CN2CCO[C@@H](CCc3ccccc3)C2)cc1
InChIKey: DFDOLOVKMMATDA-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: PubChem BioAssay. Counterscreening of D4 Antagonists against Dopamine 2L (Human), Confirmatory Assay.   (Class of assay: confirmatory) 
Measurement: IC50  16500 nM (pChEMBL 4.7829999923706055)
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 D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PubChem BioAssay. PLD1 Inhibitor Confirmatory assay using the Purified Enzyme Concentration Response Method.   (Class of assay: confirmatory) 
Measurement: IC50  20000 nM (pChEMBL 4.698999881744385)
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: ELAV-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15717
Assay: PubChem BioAssay. Identify HuR specific inhibitors.   (Class of assay: confirmatory) 
Measurement: IC50  69600 nM (pChEMBL 4.1570000648498535)
Descriptors: MW 441.44, ALogP 0.12, HBA 9, HBD 1, PSA 128.08, QED 0.16
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: 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 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: 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 = 10 nM (pChEMBL 8)
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: 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 = 11 nM (pChEMBL 7.960000038146973)
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 recombinant BRAF V600E mutant (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 = 7.7 nM (pChEMBL 8.109999656677246)
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 recombinant BRAF V600E mutant (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 = 4.3 nM (pChEMBL 8.369999885559082)
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 recombinant BRAF V600E mutant (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 = 7.6 nM (pChEMBL 8.119999885559082)
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 recombinant BRAF V600E mutant (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 = 3 nM (pChEMBL 8.520000457763672)
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 recombinant BRAF V600E mutant (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 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 recombinant BRAF V600E mutant (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 = 2 nM (pChEMBL 8.699999809265137)
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 recombinant BRAF V600E mutant (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 = 5.8 nM (pChEMBL 8.239999771118164)
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: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 < 3162.28 nM (pChEMBL 5.5)
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 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 = 416.87 nM (pChEMBL 6.380000114440918)
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: 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 = 58.88 nM (pChEMBL 7.230000019073486)
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: 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 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 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 = 1348.96 nM (pChEMBL 5.869999885559082)
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 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 = 288.4 nM (pChEMBL 6.539999961853027)
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: 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 = 72.44 nM (pChEMBL 7.139999866485596)
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 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 = 831.76 nM (pChEMBL 6.079999923706055)
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 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 = 3162.28 nM (pChEMBL 5.5)
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: 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 = 21.38 nM (pChEMBL 7.670000076293945)
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 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 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 453.51, ALogP 4.17, HBA 7, HBD 3, PSA 145.38, QED 0.13
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCOC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: CYQYYSHPNYBPLP-UHAUOVHRSA-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 = 4466.84 nM (pChEMBL 5.349999904632568)
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: 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 = 1148.15 nM (pChEMBL 5.940000057220459)
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: 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 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 537.63, ALogP 4.56, HBA 9, HBD 3, PSA 154.61, QED 0.07
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: 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 = 588.84 nM (pChEMBL 6.230000019073486)
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: 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 = 1047.13 nM (pChEMBL 5.980000019073486)
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: 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 = 1548.82 nM (pChEMBL 5.809999942779541)
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: 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 = 123.03 nM (pChEMBL 6.909999847412109)
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: 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 = 81.28 nM (pChEMBL 7.090000152587891)
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: 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 = 489.78 nM (pChEMBL 6.309999942779541)
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 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 = 933.25 nM (pChEMBL 6.03000020980835)
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 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 = 457.09 nM (pChEMBL 6.340000152587891)
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: 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 = 18.2 nM (pChEMBL 7.739999771118164)
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: 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 = 75.86 nM (pChEMBL 7.119999885559082)
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 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 = 234.42 nM (pChEMBL 6.630000114440918)
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 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 = 158.49 nM (pChEMBL 6.800000190734863)
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: 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 = 53.7 nM (pChEMBL 7.269999980926514)
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: 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 = 85.11 nM (pChEMBL 7.070000171661377)
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 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 = 1819.7 nM (pChEMBL 5.739999771118164)
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: 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 = 1.698 nM (pChEMBL 8.770000457763672)
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: 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 = 32.36 nM (pChEMBL 7.489999771118164)
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: 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 = 54.95 nM (pChEMBL 7.260000228881836)
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 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 = 933.25 nM (pChEMBL 6.03000020980835)
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: 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 = 3.311 nM (pChEMBL 8.479999542236328)
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: 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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 575.64, ALogP 4.37, HBA 9, HBD 4, PSA 174.84, QED 0.08
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), Mus musculus
UniProt: Q3U507
Assay: Agonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 574.65, ALogP 3.94, HBA 8, HBD 5, PSA 177.64, QED 0.09
Compound (SMILES): CCN(CC)CCN(Cc1ccc(Cl)cc1)c1ccc2cc(C(=N)N)c(=O)oc2c1
InChIKey: VVYLUODGYRRACW-UHFFFAOYSA-N
Target: Acid-sensing ion channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78348
Assay: Inhibition of human ASIC1a endogenously expressed in HEK293 cells clamped at -100 mV gated ionic current at pH 5.0 by standard whole cell patch clamp assay
Measurement: IC50 = 7340 nM (pChEMBL 5.130000114440918)
Descriptors: MW 426.95, ALogP 4.08, HBA 5, HBD 2, PSA 86.56, QED 0.31
Compound (SMILES): CC1=C(C)C(=O)C(CONC(=O)CCCCCCC(=O)Nc2ccccc2)=C(C)C1=O
InChIKey: HXFDEOSGMWWMSA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using MAZ1600 as fluorogenic substrate measured every 5 mins by optimized homogenous fluorescence based assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 426.51, ALogP 3.82, HBA 5, HBD 2, PSA 101.57, QED 0.32
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccccc1)NOCc1ccccc1
InChIKey: KQODFZXYJOSWAW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using MAZ1600 as fluorogenic substrate measured every 5 mins by optimized homogenous fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 4.21, HBA 3, HBD 2, PSA 67.43, QED 0.47
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 pEC50 for induction of aortic ring contraction at 10 uM preincubated for 15 mins followed by urotensin-2 related peptide addition (Rvb = 7.89 +/- 0.08 no unit)
Measurement: EC50 = 23.44 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 pEC50 for induction of aortic ring contraction at 10 uM preincubated for 15 mins followed by urotensin-2 related peptide addition (Rvb = 7.89 +/- 0.08 no unit)
Measurement: EC50 = 11.75 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 pEC50 for induction of aortic ring contraction at 10 uM preincubated for 15 mins followed by urotensin-2 related peptide addition (Rvb = 7.89 +/- 0.08 no unit)
Measurement: EC50 = 6.761 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 urotensin-2 related peptide pEC50 for induction of aortic ring contraction at 15 uM preincubated for 15 mins followed by urotensin-2 related peptide addition (Rvb = 7.89 +/- 0.08 no unit)
Measurement: EC50 = 11.75 nM (pChEMBL 7.929999828338623)
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 urotensin-2 related peptide pEC50 for induction of aortic ring contraction at 8 uM preincubated for 15 mins followed by urotensin-2 related peptide addition (Rvb = 7.89 +/- 0.08 no unit)
Measurement: EC50 = 5.37 nM (pChEMBL 8.270000457763672)
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 pEC50 for induction of aortic ring contraction at 10 uM preincubated for 15 mins followed by urotensin-2 related peptide addition (Rvb = 7.89 +/- 0.08 no unit)
Measurement: EC50 = 21.38 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 urotensin-2 related peptide pEC50 for induction of aortic ring contraction at 11 uM preincubated for 15 mins followed by urotensin-2 related peptide addition (Rvb = 7.89 +/- 0.08 no unit)
Measurement: EC50 = 8.128 nM (pChEMBL 8.09000015258789)
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 EC50 for induction of aortic ring contraction at 10 uM preincubated for 15 mins followed by human urotensin-2 addition (Rvb = 1.9 nM)
Measurement: EC50 = 4.8 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 EC50 for induction of aortic ring contraction at 10 uM preincubated for 15 mins followed by human urotensin-2 addition (Rvb = 1.9 nM)
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
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 urotensin-2 related peptide pEC50 for induction of aortic ring contraction at 14 uM preincubated for 15 mins followed by urotensin-2 related peptide addition (Rvb = 7.89 +/- 0.08 no unit)
Measurement: EC50 = 10.23 nM (pChEMBL 7.989999771118164)
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 pEC50 for induction of aortic ring contraction at 1 uM preincubated for 15 mins followed by human urotensin-2 addition (Rvb = 8.71 +/- 0.08 no unit)
Measurement: EC50 = 4.467 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 pEC50 for induction of aortic ring contraction at 10 uM preincubated for 15 mins followed by urotensin-2 related peptide addition (Rvb = 7.89 +/- 0.08 no unit)
Measurement: EC50 = 8.71 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 pEC50 for induction of aortic ring contraction at 10 uM preincubated for 15 mins followed by urotensin-2 related peptide addition (Rvb = 7.89 +/- 0.08 no unit)
Measurement: EC50 = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 512.61, ALogP 4.34, HBA 5, HBD 5, PSA 131.68, QED 0.21
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor10a (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 591.8, ALogP 5.58, HBA 8, HBD 2, PSA 101.74, QED 0.19
Compound (SMILES): COc1ccc(CN2CCNCC2)c(OC)c1OC.Cl.Cl
InChIKey: VYFLPFGUVGMBEP-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 8852 nM (pChEMBL 5.050000190734863)
Descriptors: MW 266.34, ALogP 1.12, HBA 5, HBD 1, PSA 42.96, QED 0.86
Compound (SMILES): COc1ccc(CN2CCO[C@@H](CCc3ccccc3)C2)cc1
InChIKey: DFDOLOVKMMATDA-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: PubChem BioAssay. Counterscreening of D4 Antagonists against Dopamine 2S (Human), Confirmatory Assay.   (Class of assay: confirmatory) 
Measurement: IC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 311.43, ALogP 3.53, HBA 3, HBD 0, PSA 21.7, QED 0.81
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: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant BRAF V600E mutant (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 = 1 nM (pChEMBL 9)
Descriptors: MW 520.57, ALogP 5.14, HBA 8, HBD 3, PSA 123.31, QED 0.33