lovingscience/chembl-v37-raw-activities huggingface dataset:
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 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 = 1.2 nM (pChEMBL 8.920000076293945)
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 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 = 4.2 nM (pChEMBL 8.380000114440918)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
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: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G13D mutant in human HCT116 cells assessed as inhibition of ERK phosphorylation by ELISA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
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 > 3000 nM (pChEMBL 5.5229997634887695)
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: 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 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 523.6, ALogP 4.47, HBA 8, HBD 4, PSA 165.61, 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 = 1995.26 nM (pChEMBL 5.699999809265137)
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: 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 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: 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 = 25.7 nM (pChEMBL 7.590000152587891)
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 = 776.25 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: 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 = 933.25 nM (pChEMBL 6.03000020980835)
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: 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 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 479.55, ALogP 4.72, HBA 7, HBD 3, PSA 145.38, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: PQVATKARQXQHPW-SFHVURJKSA-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 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 453.51, ALogP 4.17, HBA 7, HBD 3, PSA 145.38, QED 0.13
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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 522.62, ALogP 4.05, HBA 7, HBD 5, PSA 168.41, QED 0.07
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 = 1348.96 nM (pChEMBL 5.869999885559082)
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: 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 = 3.162 nM (pChEMBL 8.5)
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: 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 = 1.995 nM (pChEMBL 8.699999809265137)
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: 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 = 2.63 nM (pChEMBL 8.579999923706055)
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: 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 = 12.88 nM (pChEMBL 7.889999866485596)
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 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 617.72, ALogP 5.54, HBA 9, HBD 4, PSA 174.84, QED 0.06
Compound (SMILES): CCCCCCCCCOc1ccccc1CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: OXBAEVIAVYNLMH-NRFANRHFSA-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 = 3.715 nM (pChEMBL 8.430000305175781)
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 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 = 1621.81 nM (pChEMBL 5.789999961853027)
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: 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 = 1.349 nM (pChEMBL 8.869999885559082)
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), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 581.59, ALogP 5.25, HBA 8, HBD 3, PSA 154.61, QED 0.09
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 = 33.88 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 6.7 by standard whole cell patch clamp assay
Measurement: IC50 = 27.35 nM (pChEMBL 7.559999942779541)
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: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using MAZ1675 as fluorogenic substrate measured every 5 mins by optimized homogenous fluorescence based assay
Measurement: IC50 = 3842 nM (pChEMBL 5.420000076293945)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using MAZ1675 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): 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 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 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 538.65, ALogP 4.85, HBA 5, HBD 5, PSA 131.68, QED 0.18
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: Carboxypeptidase N catalytic chain (SINGLE PROTEIN), Homo sapiens
UniProt: P15169
Assay: Inhibition of CPN (unknown origin)
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 591.8, ALogP 5.58, HBA 8, HBD 2, PSA 101.74, QED 0.19
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G13D mutant in human HCT116 cells assessed as inhibition of ERK phosphorylation by ELISA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 439.54, ALogP 4.62, HBA 5, HBD 4, PSA 99.17, QED 0.46
Compound (SMILES): CNc1ncc2cc(-c3ccc(F)c(NC(=O)NCCC(C)(C)C)c3)c(C)nc2n1
InChIKey: MWMSJCLJVPGLKV-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G13D mutant in human HCT116 cells assessed as inhibition of ERK phosphorylation by ELISA
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
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: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G13D mutant in human HCT116 cells assessed as inhibition of ERK phosphorylation by ELISA
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
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: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G13D mutant in human HCT116 cells assessed as inhibition of ERK phosphorylation by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G13D mutant in human HCT116 cells assessed as inhibition of ERK phosphorylation by ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G13D mutant in human HCT116 cells assessed as inhibition of ERK phosphorylation by ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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: 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/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
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 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 523.6, ALogP 4.47, HBA 8, HBD 4, PSA 165.61, 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 = 288.4 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 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 497.57, ALogP 3.92, HBA 8, HBD 4, PSA 165.61, QED 0.09
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 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 441.46, ALogP 2.36, HBA 8, HBD 4, PSA 165.61, QED 0.13
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 = 512.86 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 = 43.65 nM (pChEMBL 7.360000133514404)
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 = 33.11 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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 617.72, ALogP 5.54, HBA 9, HBD 4, PSA 174.84, QED 0.06
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: YBPJQSQZGMFTDC-QHCPKHFHSA-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 = 1600 nM (pChEMBL 5.800000190734863)
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 = 891.25 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: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 581.59, ALogP 5.25, HBA 8, HBD 3, PSA 154.61, QED 0.09
Compound (SMILES): CC1=C(C)C(=O)C(CONC(=O)CCCCCCC(=O)Nc2ccccc2)=C(C)C1=O
InChIKey: HXFDEOSGMWWMSA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Binding affinity to human Zn2+-HDAC8 assessed as loss of activity by Fluor-de-Lys activity assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 426.51, ALogP 3.82, HBA 5, HBD 2, PSA 101.57, QED 0.32
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 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 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 538.65, ALogP 4.85, HBA 5, HBD 5, PSA 131.68, QED 0.18
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: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of CPA (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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 180 nM (pChEMBL 6.75)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 591.8, ALogP 5.58, HBA 8, HBD 2, PSA 101.74, QED 0.19
Compound (SMILES): CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1
InChIKey: HHCBMISMPSAZBF-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Competitive binding affinity to EphA2 in human A375 cells after 15 mins in presence of ATP analogue
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 507.61, ALogP 5.5, HBA 7, HBD 3, PSA 145.38, QED 0.07
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 human LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 581.59, ALogP 5.25, HBA 8, HBD 3, PSA 154.61, QED 0.09
Compound (SMILES): CC1=C(C)C(=O)C(CONC(=O)CCCCCCC(=O)Nc2ccccc2)=C(C)C1=O
InChIKey: HXFDEOSGMWWMSA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Reversible-time dependent inhibition of human wild type HDAC8 by Fluor-de-Lys activity assay
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 426.51, ALogP 3.82, HBA 5, HBD 2, PSA 101.57, QED 0.32
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: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI incubated for 15 mins by microtiter plate reader based assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor transfected in HEK293 cells by scintillation counting analysis
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor transfected in HEK293 cells by scintillation counting analysis
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor transfected in HEK293 cells by scintillation counting analysis
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor transfected in HEK293 cells by scintillation counting analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor transfected in HEK293 cells by scintillation counting analysis
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 591.8, ALogP 5.58, HBA 8, HBD 2, PSA 101.74, QED 0.19
Compound (SMILES): CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1
InChIKey: HHCBMISMPSAZBF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Competitive binding affinity to ZAK in human A375 cells after 15 mins in presence of ATP analogue
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
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), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 507.61, ALogP 5.5, HBA 7, HBD 3, PSA 145.38, QED 0.07
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 human LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 581.59, ALogP 5.25, HBA 8, HBD 3, PSA 154.61, QED 0.09
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: Intrinsic activity at human dopamine D2S receptor expressed in HEK293 cells co-transfected with Galpha0i assessed as [35S]GTPgammaS binding after 30 mins by [35S]GTPgammaS incorporation assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
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: Intrinsic activity at human dopamine D2S receptor expressed in HEK293 cells co-transfected with Galpha0i assessed as [35S]GTPgammaS binding after 30 mins by [35S]GTPgammaS incorporation assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
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: Intrinsic activity at human dopamine D2S receptor expressed in HEK293 cells co-transfected with Galpha0i assessed as [35S]GTPgammaS binding after 30 mins by [35S]GTPgammaS incorporation assay
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
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: Intrinsic activity at human dopamine D2S receptor expressed in HEK293 cells co-transfected with Galpha0i assessed as [35S]GTPgammaS binding after 30 mins by [35S]GTPgammaS incorporation assay
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
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: Intrinsic activity at human dopamine D2S receptor expressed in HEK293 cells co-transfected with Galpha0i assessed as [35S]GTPgammaS binding after 30 mins by [35S]GTPgammaS incorporation assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 591.8, ALogP 5.58, HBA 8, HBD 2, PSA 101.74, QED 0.19
Compound (SMILES): CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1
InChIKey: HHCBMISMPSAZBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Competitive binding affinity to FYN in human A375 cells after 15 mins in presence of ATP analogue
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
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), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 507.61, ALogP 5.5, HBA 7, HBD 3, PSA 145.38, QED 0.07
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: Intrinsic activity at human dopamine D2S receptor expressed in HEK293 cells co-transfected with Galphai2 assessed as [35S]GTPgammaS binding after 30 mins by [35S]GTPgammaS incorporation assay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
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: Intrinsic activity at human dopamine D2S receptor expressed in HEK293 cells co-transfected with Galphai2 assessed as [35S]GTPgammaS binding after 30 mins by [35S]GTPgammaS incorporation assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
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: Intrinsic activity at human dopamine D2S receptor expressed in HEK293 cells co-transfected with Galphai2 assessed as [35S]GTPgammaS binding after 30 mins by [35S]GTPgammaS incorporation assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
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: Intrinsic activity at human dopamine D2L receptor expressed in HEK293 cells co-transfected with Galpha0i assessed as [35S]GTPgammaS binding after 30 mins by [35S]GTPgammaS incorporation assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
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: Intrinsic activity at human dopamine D2S receptor expressed in HEK293 cells co-transfected with Galphai2 assessed as [35S]GTPgammaS binding after 30 mins by [35S]GTPgammaS incorporation assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 591.8, ALogP 5.58, HBA 8, HBD 2, PSA 101.74, QED 0.19
Compound (SMILES): CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1
InChIKey: HHCBMISMPSAZBF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13233
Assay: Competitive binding affinity to MAP3K1 in human A375 cells after 15 mins in presence of ATP analogue
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 424.52, ALogP 5.05, HBA 5, HBD 3, PSA 91.83, QED 0.53
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: Intrinsic activity at human dopamine D2L receptor expressed in HEK293 cells co-transfected with Galpha0i assessed as [35S]GTPgammaS binding after 30 mins by [35S]GTPgammaS incorporation assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
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: Intrinsic activity at human dopamine D2L receptor expressed in HEK293 cells co-transfected with Galpha0i assessed as [35S]GTPgammaS binding after 30 mins by [35S]GTPgammaS incorporation assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
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: Intrinsic activity at human dopamine D2L receptor expressed in HEK293 cells co-transfected with Galpha0i assessed as [35S]GTPgammaS binding after 30 mins by [35S]GTPgammaS incorporation assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
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: Agonist activity at ARMS2-PK2-tagged human dopamine D2S receptor expressed in HEK293 cells co-expressing (EA)-tagged beta arrestin fusion protein assessed as recruitment of beta-arrestin-2 after 5 hrs by chemiluminescence assay
Measurement: EC50 = 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: Intrinsic activity at human dopamine D2L receptor expressed in HEK293 cells co-transfected with Galpha0i assessed as [35S]GTPgammaS binding after 30 mins by [35S]GTPgammaS incorporation assay
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 591.8, ALogP 5.58, HBA 8, HBD 2, PSA 101.74, QED 0.19
Compound (SMILES): CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1
InChIKey: HHCBMISMPSAZBF-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Competitive binding affinity to EphB4 in human A375 cells after 15 mins in presence of ATP analogue
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 424.52, ALogP 5.05, HBA 5, HBD 3, PSA 91.83, QED 0.53
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: Intrinsic activity at human dopamine D2L receptor expressed in HEK293 cells co-transfected with Galphai2 assessed as [35S]GTPgammaS binding after 30 mins by [35S]GTPgammaS incorporation assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
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: Intrinsic activity at human dopamine D2L receptor expressed in HEK293 cells co-transfected with Galphai2 assessed as [35S]GTPgammaS binding after 30 mins by [35S]GTPgammaS incorporation assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 551.73, ALogP 4.63, HBA 8, HBD 1, PSA 90.74, QED 0.21