lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccccc3)n2)c1
InChIKey: IYTQUGSGHVOQKU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2 expressed in baculovirus using Poly (Glu,Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 531.59, ALogP 4.99, HBA 8, HBD 2, PSA 122.75, QED 0.34
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(C)=O)ccc1-2
InChIKey: HTJDCIVXTYRBND-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK-UT-A1-AQP1-YFP cells after 15 mins by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 294.31, ALogP 2.81, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): CCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CC)ccc1-2
InChIKey: AVWYCSZWNXFUKE-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK-UT-A1-AQP1-YFP cells after 15 mins by fluorescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 322.36, ALogP 3.6, HBA 3, HBD 2, PSA 75.27, QED 0.77
Compound (SMILES): CC(C)C(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)C(C)C)ccc1-2
InChIKey: XIZYCOKHOLTPID-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK-UT-A1-AQP1-YFP cells after 15 mins by fluorescence assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 350.42, ALogP 4.09, HBA 3, HBD 2, PSA 75.27, QED 0.74
Compound (SMILES): CCCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCC)ccc1-2
InChIKey: WGBDEZZYCAAAJT-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK-UT-A1-AQP1-YFP cells after 15 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.42, ALogP 4.38, HBA 3, HBD 2, PSA 75.27, QED 0.69
Compound (SMILES): O=C1c2cc(NC(=O)C(F)(F)F)ccc2-c2ccc(NC(=O)C(F)(F)F)cc21
InChIKey: ZYXDOZRAVRNURL-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK-UT-A1-AQP1-YFP cells after 15 mins by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.25, ALogP 3.9, HBA 3, HBD 2, PSA 75.27, QED 0.64
Compound (SMILES): NC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(N)=O)ccc1-2
InChIKey: BFSBXEJALMQLHW-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK-UT-A1-AQP1-YFP cells after 15 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 296.29, ALogP 1.88, HBA 3, HBD 4, PSA 127.31, QED 0.58
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)C(=O)c1cc(NS(C)(=O)=O)ccc1-2
InChIKey: IFGCWVPOEVQCIR-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK-UT-A1-AQP1-YFP cells after 15 mins by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 366.42, ALogP 1.64, HBA 5, HBD 2, PSA 109.41, QED 0.73
Compound (SMILES): O=C1c2cc(N3CCCS3(=O)=O)ccc2-c2ccc(N3CCCS3(=O)=O)cc21
InChIKey: VGKXSWRQTXUVKU-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK-UT-A1-AQP1-YFP cells after 15 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 418.5, ALogP 1.98, HBA 5, HBD 0, PSA 91.83, QED 0.63
Compound (SMILES): O=C(CBr)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CBr)ccc1-2
InChIKey: LMUIJOQTFFMPLE-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK-UT-A1-AQP1-YFP cells after 15 mins by fluorescence assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 452.1, ALogP 3.56, HBA 3, HBD 2, PSA 75.27, QED 0.6
Compound (SMILES): O=C(CO)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CO)ccc1-2
InChIKey: BMNLTQFLNSSENS-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK-UT-A1-AQP1-YFP cells after 15 mins by fluorescence assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.31, ALogP 0.76, HBA 5, HBD 4, PSA 115.73, QED 0.56
Compound (SMILES): COCCOCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)COCCOC)ccc1-2
InChIKey: QJEFPXFAGWQLFN-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK-UT-A1-AQP1-YFP cells after 15 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 442.47, ALogP 2.1, HBA 7, HBD 2, PSA 112.19, QED 0.41
Compound (SMILES): [N-]=[N+]=NCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CN=[N+]=[N-])ccc1-2
InChIKey: ABPIBWBQXNRMMP-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK-UT-A1-AQP1-YFP cells after 15 mins by fluorescence assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 376.34, ALogP 3.4, HBA 5, HBD 2, PSA 172.79, QED 0.38
Compound (SMILES): O=C(COCc1ccccc1)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)COCc3ccccc3)ccc1-2
InChIKey: NWJRTYGYYGGVSF-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK-UT-A1-AQP1-YFP cells after 15 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 506.56, ALogP 5.21, HBA 5, HBD 2, PSA 93.73, QED 0.27
Compound (SMILES): O=C(O)/C=C\C(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)/C=C\C(=O)O)ccc1-2
InChIKey: XNQMTHPYMQJKAW-SFECMWDFSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK-UT-A1-AQP1-YFP cells after 15 mins by fluorescence assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 406.35, ALogP 2.06, HBA 5, HBD 4, PSA 149.87, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(=NO)c1cc(NC(C)=O)ccc1-2
InChIKey: YLQRIDNKWDRSOV-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK-UT-A1-AQP1-YFP cells after 15 mins by fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 309.33, ALogP 2.81, HBA 4, HBD 3, PSA 90.79, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(O)c1cc(NC(C)=O)ccc1-2
InChIKey: PRAVVQCNGPXDBL-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK-UT-A1-AQP1-YFP cells after 15 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 296.33, ALogP 2.67, HBA 3, HBD 3, PSA 78.43, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc2c(c1)S(=O)(=O)c1cc(NC(C)=O)ccc1-2
InChIKey: KMSQUZFCACYIFA-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK-UT-A1-AQP1-YFP cells after 15 mins by fluorescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 330.37, ALogP 2.42, HBA 4, HBD 2, PSA 92.34, QED 0.75
Compound (SMILES): Nc1cccc(C(=O)c2cccc(N)c2)c1
InChIKey: TUQQUUXMCKXGDI-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK-UT-A1-AQP1-YFP cells after 15 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 212.25, ALogP 2.08, HBA 3, HBD 2, PSA 69.11, QED 0.59
Compound (SMILES): CC(=O)Nc1cccc(C(=O)c2cccc(NC(C)=O)c2)c1
InChIKey: UDBSLNGIYIZEHW-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK-UT-A1-AQP1-YFP cells after 15 mins by fluorescence assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 296.33, ALogP 2.83, HBA 3, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): O=C(COCc1ccccc1)Nc1cccc(C(=O)c2cccc(NC(=O)COCc3ccccc3)c2)c1
InChIKey: LNDOKMVCXWNMBK-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK-UT-A1-AQP1-YFP cells after 15 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 508.57, ALogP 5.23, HBA 5, HBD 2, PSA 93.73, QED 0.26
Compound (SMILES): CS(=O)(=O)Nc1cccc(C(=O)c2cccc(NS(C)(=O)=O)c2)c1
InChIKey: AWTJGFNHPQVQCX-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK-UT-A1-AQP1-YFP cells after 15 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.44, ALogP 1.66, HBA 5, HBD 2, PSA 109.41, QED 0.75
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1nccs1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIKey: AKRJOEANBCUPHB-CCDWMCETSA-N
Target: NS3 (SINGLE PROTEIN), West Nile virus
UniProt: K4FQI5
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets West Nile NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on West Nile virus (strain NY-99) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 19526 nM (pChEMBL 4.710000038146973)
Descriptors: MW 719.79, ALogP 2.06, HBA 9, HBD 8, PSA 240.43, QED 0.05
Compound (SMILES): CC(C)c1nc(C(=O)NCC2CCN(CC3CCOCC3)CC2)c2ccccn12
InChIKey: LPCQOJJAHHIJNG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 12 mins by LC-MS/MS analysis in presence of NADPH regeneration system
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 398.55, ALogP 3.33, HBA 5, HBD 1, PSA 58.87, QED 0.81
Compound (SMILES): COCCCN1CCC(CNC(=O)c2nc(C(C)C)n3ccccc23)CC1
InChIKey: ZIHAQPDNWDFHCS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 12 mins by LC-MS/MS analysis in presence of NADPH regeneration system
Measurement: IC50 = 48600 nM (pChEMBL 4.309999942779541)
Descriptors: MW 372.51, ALogP 2.94, HBA 5, HBD 1, PSA 58.87, QED 0.72
Compound (SMILES): CC(C)c1nc(C(=O)NCC2CCN(C3CCOCC3)CC2)c2ccccn12
InChIKey: ZFVMTQIFMXTHFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 384.52, ALogP 3.08, HBA 5, HBD 1, PSA 58.87, QED 0.86
Compound (SMILES): CC(C)c1nc(C(=O)NCC2CCN(C3CCC3)CC2)c2ccccn12
InChIKey: MKAHOPLIAPPZBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 354.5, ALogP 3.45, HBA 4, HBD 1, PSA 49.64, QED 0.89
Compound (SMILES): COCCCN1CCC(F)(CNC(=O)c2nc(C(C)C)n3ccccc23)CC1
InChIKey: BHTFGLVKTBURRE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 390.5, ALogP 3.03, HBA 5, HBD 1, PSA 58.87, QED 0.7
Compound (SMILES): CC(C)c1nc(C(=O)NCC2(F)CCN(CC3CCOCC3)CC2)c2ccccn12
InChIKey: PFVMREDIGMDEPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 1358 nM (pChEMBL 5.869999885559082)
Descriptors: MW 416.54, ALogP 3.42, HBA 5, HBD 1, PSA 58.87, QED 0.78
Compound (SMILES): COCCCN1CCC(O)(CNC(=O)c2nc(C(C)C)n3ccccc23)CC1
InChIKey: AGXATRYRGJTZAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 315.7 nM (pChEMBL 6.5)
Descriptors: MW 388.51, ALogP 2.05, HBA 6, HBD 2, PSA 79.1, QED 0.68
Compound (SMILES): CC(C)c1nc(C(=O)NCC2(O)CCN(CC3CCOCC3)CC2)c2ccccn12
InChIKey: ZVJMDMGRDBYZDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 56.7 nM (pChEMBL 7.25)
Descriptors: MW 414.55, ALogP 2.44, HBA 6, HBD 2, PSA 79.1, QED 0.76
Compound (SMILES): CC(C)c1nc(C(=O)NCC2(O)CCN(CC(C)(C)O)CC2)c2ccccn12
InChIKey: KYOKSQLSUVBWMB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 72.3 nM (pChEMBL 7.139999866485596)
Descriptors: MW 388.51, ALogP 1.79, HBA 6, HBD 3, PSA 90.1, QED 0.7
Compound (SMILES): CC(C)c1nc(C(=O)NCC2(C)CCN(CC3CCOCC3)CC2)c2ccccn12
InChIKey: DMXPIHKCPMZIBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 412.58, ALogP 3.72, HBA 5, HBD 1, PSA 58.87, QED 0.79
Compound (SMILES): CC(C)c1nc(-c2nnc(C3CCN(C4CCC4)CC3)o2)c2ccccn12
InChIKey: ZFXPLSPARWTGJB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 365.48, ALogP 4.24, HBA 6, HBD 0, PSA 59.46, QED 0.69
Compound (SMILES): CC(C)c1nc(-c2nnc(C3CCN(CC4CCC4)CC3)o2)c2ccccn12
InChIKey: GVSAKGGENWBBFO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 379.51, ALogP 4.49, HBA 6, HBD 0, PSA 59.46, QED 0.65
Compound (SMILES): CC(C)c1nc(-c2nnc(C3CCN(CC4CC4)CC3)o2)c2ccccn12
InChIKey: LGTHXLQSNOMVBV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 365.48, ALogP 4.1, HBA 6, HBD 0, PSA 59.46, QED 0.68
Compound (SMILES): CC(C)c1nc(-c2nnc(C3CCN(C(C)C)CC3)o2)c2ccccn12
InChIKey: PDFYCKFWESZNCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 353.47, ALogP 4.1, HBA 6, HBD 0, PSA 59.46, QED 0.71
Compound (SMILES): COCCCN1CCC(c2nnc(-c3nc(C(C)C)n4ccccc34)o2)CC1
InChIKey: IMDCOISNVLNWFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 383.5, ALogP 3.72, HBA 7, HBD 0, PSA 68.69, QED 0.58
Compound (SMILES): CC(C)c1nc(C(=O)NC2CCN(C(C)C)CC2)c2ccccn12
InChIKey: NYLMCZPRGYKYHL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 12 mins by LC-MS/MS analysis in presence of NADPH regeneration system
Measurement: IC50 = 50400 nM (pChEMBL 4.300000190734863)
Descriptors: MW 328.46, ALogP 3.06, HBA 4, HBD 1, PSA 49.64, QED 0.94
Compound (SMILES): CC(C)c1nc(C(=O)NC2CCN(CC3CCC3)CC2)c2ccccn12
InChIKey: HXMRRTNLWMVUOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 354.5, ALogP 3.45, HBA 4, HBD 1, PSA 49.64, QED 0.89
Compound (SMILES): CCN1CCC(NC(=O)c2nc(C(C)C)n3ccccc23)CC1
InChIKey: WCSVZRVOQVRBKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 314.43, ALogP 2.67, HBA 4, HBD 1, PSA 49.64, QED 0.94
Compound (SMILES): CC(C)c1nc(C(=O)NC2CCN(CC3CC3)CC2)c2ccccn12
InChIKey: VKLMBXKZRXHBMS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 340.47, ALogP 3.06, HBA 4, HBD 1, PSA 49.64, QED 0.91
Compound (SMILES): COCCN1CCC(NC(=O)c2nc(C(C)C)n3ccccc23)CC1
InChIKey: JFRSXHPEVWYVGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 344.46, ALogP 2.3, HBA 5, HBD 1, PSA 58.87, QED 0.87
Compound (SMILES): COCCCN1CCC(NC(=O)c2nc(C(C)C)n3ccccc23)CC1
InChIKey: AHVSSULYWCJAOD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 12 mins by LC-MS/MS analysis in presence of NADPH regeneration system
Measurement: IC50 = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 358.49, ALogP 2.69, HBA 5, HBD 1, PSA 58.87, QED 0.77
Compound (SMILES): CC(C)c1nc(C(=O)NC2CCN(C3CCOCC3)CC2)c2ccccn12
InChIKey: URQWYRTVALYSKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 370.5, ALogP 2.83, HBA 5, HBD 1, PSA 58.87, QED 0.9
Compound (SMILES): CC(C)c1nc(C(=O)NC2CCN(CC3(O)CCOCC3)CC2)c2ccccn12
InChIKey: ZYRFYKWOKBRNHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 400.52, ALogP 2.19, HBA 6, HBD 2, PSA 79.1, QED 0.8
Compound (SMILES): CC(C)c1nc(C(=O)NC2CCN(CC(C)(C)O)CC2)c2ccccn12
InChIKey: GESRNVRYBAKLFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 358.49, ALogP 2.42, HBA 5, HBD 2, PSA 69.87, QED 0.86
Compound (SMILES): CC(C)c1nc(C(=O)NC2CCN(CC(C)(C)F)CC2)c2ccccn12
InChIKey: QDOZAVATYPZZCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 360.48, ALogP 3.4, HBA 4, HBD 1, PSA 49.64, QED 0.89
Compound (SMILES): CC(C)c1nc(C(=O)NC2CCN(CC3(F)CCOCC3)CC2)c2ccccn12
InChIKey: MTJZVMDAUOIACH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 402.51, ALogP 3.17, HBA 5, HBD 1, PSA 58.87, QED 0.83
Compound (SMILES): CC(C)c1nc(C(=O)NC2CCN(CCF)CC2)c2ccccn12
InChIKey: HTCMCUCABWZYEE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 332.42, ALogP 2.62, HBA 4, HBD 1, PSA 49.64, QED 0.92
Compound (SMILES): COCC(C)(C)CN1CCC(NC(=O)c2nc(C(C)C)n3ccccc23)CC1
InChIKey: GIZMBBNMIPPKBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 386.54, ALogP 3.32, HBA 5, HBD 1, PSA 58.87, QED 0.79
Compound (SMILES): CC(C)c1nc(C(=O)NC2CCN(CC3CCOC3)CC2)c2ccccn12
InChIKey: ZSXHAWBCPODHDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 370.5, ALogP 2.69, HBA 5, HBD 1, PSA 58.87, QED 0.88
Compound (SMILES): CC(C)c1nc(C(=O)NCC2CN(C3CCC3)CCO2)c2ccccn12
InChIKey: FIHPZTYJVXVUII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 2247 nM (pChEMBL 5.650000095367432)
Descriptors: MW 356.47, ALogP 2.44, HBA 5, HBD 1, PSA 58.87, QED 0.89
Compound (SMILES): CC(C)c1nc(C(=O)NCC2CN(C3CCOCC3)CCO2)c2ccccn12
InChIKey: HVNRSJACLYLTGO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 386.5, ALogP 2.07, HBA 6, HBD 1, PSA 68.1, QED 0.85
Compound (SMILES): CC(C)c1nc(C(=O)NC2CC3CCC(C2)N3CC2(O)CCOCC2)c2ccccn12
InChIKey: LMIOVOPCOGZNSH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 426.56, ALogP 2.72, HBA 6, HBD 2, PSA 79.1, QED 0.77
Compound (SMILES): CC(C)c1nc(C(=O)NC2CC3CCC(C2)N3CC(C)(C)O)c2ccccn12
InChIKey: USDAVNQTTJCEIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 384.52, ALogP 2.95, HBA 5, HBD 2, PSA 69.87, QED 0.83
Compound (SMILES): COCCCN1CC2C(C1)C2NC(=O)c1nc(C(C)C)n2ccccc12
InChIKey: SCKDVADFQUUMKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.47, ALogP 2.15, HBA 5, HBD 1, PSA 58.87, QED 0.77
Compound (SMILES): CC(C)c1nc(C(=O)NC2C3CN(CC(C)(C)O)CC32)c2ccccn12
InChIKey: QNBXHPFENPMNBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.47, ALogP 1.89, HBA 5, HBD 2, PSA 69.87, QED 0.86
Compound (SMILES): CC(C)c1nc(C(=O)NC2C3CN(CC4CCOCC4)CC32)c2ccccn12
InChIKey: IZYUXJNZOBEOMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 1061 nM (pChEMBL 5.96999979019165)
Descriptors: MW 382.51, ALogP 2.54, HBA 5, HBD 1, PSA 58.87, QED 0.86
Compound (SMILES): COCCCN1C[C@@H]2[C@@H](CNC(=O)c3nc(C(C)C)n4ccccc34)[C@@H]2C1
InChIKey: PIWCAMJYLCDVQL-OSYLJGHBSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 370.5, ALogP 2.4, HBA 5, HBD 1, PSA 58.87, QED 0.73
Compound (SMILES): CC(C)c1nc(C(=O)NC[C@@H]2[C@H]3CN(CC4CCC4)C[C@@H]23)c2ccccn12
InChIKey: GUDJMGQHGOXPDK-NNZMDNLPSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 366.51, ALogP 3.17, HBA 4, HBD 1, PSA 49.64, QED 0.85
Compound (SMILES): CC(C)c1nc(C(=O)NC[C@@H]2[C@H]3CN(C4CCC4)C[C@@H]23)c2ccccn12
InChIKey: YTZZHDCFTZGYDV-OSYLJGHBSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 352.48, ALogP 2.92, HBA 4, HBD 1, PSA 49.64, QED 0.9
Compound (SMILES): CC(C)c1nc(C(=O)NC[C@@H]2[C@H]3CN(C(C)C)C[C@@H]23)c2ccccn12
InChIKey: SZYHHXMEWRCMLP-PHZGNYQRSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 340.47, ALogP 2.77, HBA 4, HBD 1, PSA 49.64, QED 0.91
Compound (SMILES): CC(C)c1nc(C(=O)NC[C@@H]2[C@H]3CN(C4CCOCC4)C[C@@H]23)c2ccccn12
InChIKey: UCBJHEUKRGTDHV-NNZMDNLPSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 382.51, ALogP 2.54, HBA 5, HBD 1, PSA 58.87, QED 0.86
Compound (SMILES): CC(C)c1nc(C(=O)NC[C@@H]2[C@H]3CN(CC4CCOCC4)C[C@@H]23)c2ccccn12
InChIKey: BTPYWLNGWXJQDI-LDLYASANSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 396.54, ALogP 2.79, HBA 5, HBD 1, PSA 58.87, QED 0.82
Compound (SMILES): COC(=O)N1CCC(N2C[C@@H]3[C@@H](CNC(=O)c4nc(C(C)C)n5ccccc45)[C@@H]3C2)CC1
InChIKey: WVGIMPVVTDIZAL-LDLYASANSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 439.56, ALogP 2.6, HBA 6, HBD 1, PSA 79.18, QED 0.77
Compound (SMILES): COC(=O)N1CCC(CN2C[C@@H]3[C@@H](CNC(=O)c4nc(C(C)C)n5ccccc45)[C@@H]3C2)CC1
InChIKey: BSCSBDJBDPHGLX-OWZKRDHZSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 453.59, ALogP 2.84, HBA 6, HBD 1, PSA 79.18, QED 0.73
Compound (SMILES): CC(C)c1nc(C(=O)NC[C@@H]2[C@H]3CN(CC(C)(C)CO)C[C@@H]23)c2ccccn12
InChIKey: LNKSFAKJANXYSA-OSYLJGHBSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 384.52, ALogP 2.38, HBA 5, HBD 2, PSA 69.87, QED 0.77
Compound (SMILES): CC(C)c1nc(C(=O)NC[C@@H]2[C@H]3CN(CC(C)(C)F)C[C@@H]23)c2ccccn12
InChIKey: SYFAKTJKSMZVGT-PHZGNYQRSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 372.49, ALogP 3.11, HBA 4, HBD 1, PSA 49.64, QED 0.85
Compound (SMILES): COCC(C)(C)CN1C[C@@H]2[C@@H](CNC(=O)c3nc(C(C)C)n4ccccc34)[C@@H]2C1
InChIKey: KYOTXTZWOUNYTR-NNZMDNLPSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 398.55, ALogP 3.04, HBA 5, HBD 1, PSA 58.87, QED 0.74
Compound (SMILES): CC(C)c1nc(C(=O)NC[C@@H]2[C@H]3CN(CC(C)(C)O)C[C@@H]23)c2ccccn12
InChIKey: SNDZYLYWJVRQAH-PHZGNYQRSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 370.5, ALogP 2.14, HBA 5, HBD 2, PSA 69.87, QED 0.82
Compound (SMILES): COc1cc(Br)cc2c1nc(C)c1c(C)nc(-c3ccc(F)nc3)n12
InChIKey: PZAJISDCIZCGIB-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of cGMP activated human recombinant PDE2A using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.24, ALogP 4.47, HBA 5, HBD 0, PSA 52.31, QED 0.47
Compound (SMILES): COc1cc(-c2ccc(F)nc2)cc2c1nc(C)c1c(C)nc(-c3ccc(F)nc3)n12
InChIKey: OTKDXQUDAQCPRM-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of cGMP activated human recombinant PDE2A using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 417.42, ALogP 4.91, HBA 6, HBD 0, PSA 65.2, QED 0.39
Compound (SMILES): COc1cc(Br)cc2c1nc(C)c1c(C)nc(-c3cccnc3F)n12
InChIKey: RMWWNYKNAPEPNW-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of cGMP activated human recombinant PDE2A using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 401.24, ALogP 4.47, HBA 5, HBD 0, PSA 52.31, QED 0.47
Compound (SMILES): COc1cc(-c2cccnc2F)cc2c1nc(C)c1c(C)nc(-c3cccnc3F)n12
InChIKey: HDPASTSLENKNQX-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of cGMP activated human recombinant PDE2A using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 2.06 nM (pChEMBL 8.6899995803833)
Descriptors: MW 417.42, ALogP 4.91, HBA 6, HBD 0, PSA 65.2, QED 0.39
Compound (SMILES): COc1cc(Br)cc2c1nc(C)c1c(C)nc(-c3ccnc(F)c3)n12
InChIKey: MGGBDVVFUXDIII-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of cGMP activated human recombinant PDE2A using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.24, ALogP 4.47, HBA 5, HBD 0, PSA 52.31, QED 0.47
Compound (SMILES): COc1cc(-c2ccnc(F)c2)cc2c1nc(C)c1c(C)nc(-c3ccnc(F)c3)n12
InChIKey: SMBDWRLHTIVDJR-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of cGMP activated human recombinant PDE2A using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 417.42, ALogP 4.91, HBA 6, HBD 0, PSA 65.2, QED 0.39
Compound (SMILES): COc1cc(-c2cccnc2)cc2c1nc(C)c1c(C)nc(-c3cccnc3)n12
InChIKey: JOJOWCOCCMULDU-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of cGMP activated human recombinant PDE2A using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 381.44, ALogP 4.63, HBA 6, HBD 0, PSA 65.2, QED 0.46
Compound (SMILES): COc1cc(-c2ccc(F)nc2)cc2c1nc(C)c1c(C)ncn12
InChIKey: GSINRKXXCHWAGQ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of cGMP activated human recombinant PDE2A using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 322.34, ALogP 3.71, HBA 5, HBD 0, PSA 52.31, QED 0.53
Compound (SMILES): COc1cc(-c2ccc(F)nc2)cc2c1nc(C)c1c(C)nc(Br)n12
InChIKey: QCHWYXJUABEAHP-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of cGMP activated human recombinant PDE2A using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.24, ALogP 4.47, HBA 5, HBD 0, PSA 52.31, QED 0.47
Compound (SMILES): COc1cc(-c2ccc(F)nc2)cc2c1nc(C)c1c(C)nc(-c3ccncc3)n12
InChIKey: VEYWHNZHTOXBLT-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of cGMP activated human recombinant PDE2A using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 65.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 399.43, ALogP 4.77, HBA 6, HBD 0, PSA 65.2, QED 0.41
Compound (SMILES): COc1cc(-c2ccc(F)nc2)cc2c1nc(C)c1c(C)nc(-c3cccnc3)n12
InChIKey: ZTLRRRPDWBCINJ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of cGMP activated human recombinant PDE2A using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 399.43, ALogP 4.77, HBA 6, HBD 0, PSA 65.2, QED 0.41
Compound (SMILES): COc1cc(-c2ccncc2)cc2c1nc(C)c1c(C)nc(-c3ccc(F)nc3)n12
InChIKey: JAWKANDWMZNIHM-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of cGMP activated human recombinant PDE2A using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 399.43, ALogP 4.77, HBA 6, HBD 0, PSA 65.2, QED 0.41
Compound (SMILES): COc1cc(-c2cccnc2)cc2c1nc(C)c1c(C)nc(-c3ccc(F)nc3)n12
InChIKey: MTAOOMYAOJQXKB-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of cGMP activated human recombinant PDE2A using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 78.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 399.43, ALogP 4.77, HBA 6, HBD 0, PSA 65.2, QED 0.41
Compound (SMILES): COc1cc(-c2cccnc2)cc2c1nc(C)c1c(C)nc(-c3cccnc3F)n12
InChIKey: JOKHDDDMDHGDNV-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of cGMP activated human recombinant PDE2A using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 3.49 nM (pChEMBL 8.460000038146973)
Descriptors: MW 399.43, ALogP 4.77, HBA 6, HBD 0, PSA 65.2, QED 0.41
Compound (SMILES): COc1cc(-c2cccnc2)cc2c1nc(C)c1c(C)nc(-c3ccnc(F)c3)n12
InChIKey: HBIJATLZLNIQGM-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of cGMP activated human recombinant PDE2A using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 46.8 nM (pChEMBL 7.329999923706055)
Descriptors: MW 399.43, ALogP 4.77, HBA 6, HBD 0, PSA 65.2, QED 0.41
Compound (SMILES): COc1cc(C#N)cc2c1nc(C)c1c(C)nc(-c3ccc(F)nc3)n12
InChIKey: UQDUESGHICNEOQ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of cGMP activated human recombinant PDE2A using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 347.35, ALogP 3.58, HBA 6, HBD 0, PSA 76.1, QED 0.52
Compound (SMILES): COc1cc(C#N)cc2c1nc(C)c1c(C)nc(-c3cccnc3F)n12
InChIKey: VWEVGRMBISXBDM-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of cGMP activated human recombinant PDE2A using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 98.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 347.35, ALogP 3.58, HBA 6, HBD 0, PSA 76.1, QED 0.52
Compound (SMILES): O=C(NCc1c(O)cccc1O)NC1c2ccccc2-c2ccccc21
InChIKey: BHWNGTQFFCVBOB-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of CypA (unknown origin) assessed as peptidyl-prolyl cis-trans isomerase activity using N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 346.39, ALogP 3.67, HBA 3, HBD 4, PSA 81.59, QED 0.58
Compound (SMILES): O=C(NCc1ccccc1F)NC1c2ccccc2-c2ccccc21
InChIKey: XDZCLVYPYYSDAR-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of CypA (unknown origin) assessed as peptidyl-prolyl cis-trans isomerase activity using N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 332.38, ALogP 4.39, HBA 1, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): O=C(NC(=O)c1ccc(O)cc1O)NC1c2ccccc2-c2ccccc21
InChIKey: YHFWUYJGUUBLKK-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of CypA (unknown origin) assessed as peptidyl-prolyl cis-trans isomerase activity using N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 360.37, ALogP 3.31, HBA 4, HBD 4, PSA 98.66, QED 0.56
Compound (SMILES): O=C(NC(=O)c1cc(F)ccc1O)NC1c2ccccc2-c2ccccc21
InChIKey: NARGBBBLUKCAQD-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of CypA (unknown origin) assessed as peptidyl-prolyl cis-trans isomerase activity using N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.36, ALogP 3.74, HBA 3, HBD 3, PSA 78.43, QED 0.65
Compound (SMILES): O=C(Cc1ccccc1F)NC(=O)NC1c2ccccc2-c2ccccc21
InChIKey: CPOZNIVLHDTLFL-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of CypA (unknown origin) assessed as peptidyl-prolyl cis-trans isomerase activity using N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 360.39, ALogP 3.96, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): O=C(NC(=O)c1c(O)cccc1O)NC1c2ccccc2-c2cccc(F)c21
InChIKey: UFQCHCFDGLYJMK-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of CypA (unknown origin) assessed as peptidyl-prolyl cis-trans isomerase activity using N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 378.36, ALogP 3.45, HBA 4, HBD 4, PSA 98.66, QED 0.55
Compound (SMILES): O=C(NC(=O)c1c(O)cccc1O)NC1c2ccccc2-c2cc(F)ccc21
InChIKey: GEIIZBXDKABONS-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of CypA (unknown origin) assessed as peptidyl-prolyl cis-trans isomerase activity using N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 378.36, ALogP 3.45, HBA 4, HBD 4, PSA 98.66, QED 0.55
Compound (SMILES): O=C(NC(=O)c1c(O)cccc1O)NC1c2ccccc2-c2cc(Cl)ccc21
InChIKey: KLENMCIFWIVSDS-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of CypA (unknown origin) assessed as peptidyl-prolyl cis-trans isomerase activity using N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 394.81, ALogP 3.96, HBA 4, HBD 4, PSA 98.66, QED 0.53
Compound (SMILES): Cc1ccc2c(c1)-c1ccccc1C2NC(=O)NC(=O)c1c(O)cccc1O
InChIKey: LZEKNPLKCBNBTK-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of CypA (unknown origin) assessed as peptidyl-prolyl cis-trans isomerase activity using N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 11620 nM (pChEMBL 4.929999828338623)
Descriptors: MW 374.4, ALogP 3.62, HBA 4, HBD 4, PSA 98.66, QED 0.55
Compound (SMILES): CC(C)n1c(=O)n(C(=O)NCC2CCN(CC3(O)CCOCC3)CC2)c2ccccc21
InChIKey: OMZWFGGPQLRSMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 430.55, ALogP 2.2, HBA 7, HBD 2, PSA 88.73, QED 0.76
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(N/N=C/c3ccc(F)cc3)ncc2Cl)c1
InChIKey: ACZNHAVSSIJYSL-BHGWPJFGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR T790M/L858R double mutant preincubated for 10 mins followed by FAM-labeled peptide/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 410.84, ALogP 4.58, HBA 6, HBD 3, PSA 91.3, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(N/N=C/c3ccccc3F)ncc2Cl)c1
InChIKey: HANZLWXIEJCPRN-BHGWPJFGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR T790M/L858R double mutant preincubated for 10 mins followed by FAM-labeled peptide/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 410.84, ALogP 4.58, HBA 6, HBD 3, PSA 91.3, QED 0.3
Compound (SMILES): O=C(NC(=O)c1c(O)cccc1O)NC1c2ccc(F)cc2-c2ccc(F)cc21
InChIKey: UPKWLVPQCWCJAB-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of CypA (unknown origin) assessed as peptidyl-prolyl cis-trans isomerase activity using N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 10330 nM (pChEMBL 4.989999771118164)
Descriptors: MW 396.35, ALogP 3.59, HBA 4, HBD 4, PSA 98.66, QED 0.53
Compound (SMILES): O=C(NC(=O)c1c(O)cccc1O)NC1c2ccccc2-c2cc(C(F)(F)F)ccc21
InChIKey: XKUOFCRCOXMEPO-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of CypA (unknown origin) assessed as peptidyl-prolyl cis-trans isomerase activity using N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 428.37, ALogP 4.33, HBA 4, HBD 4, PSA 98.66, QED 0.49
Compound (SMILES): O=C(NC(=O)c1ccccc1F)NC1c2ccccc2-c2cccc(F)c21
InChIKey: BTPYSBFUHCFAQG-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of CypA (unknown origin) assessed as peptidyl-prolyl cis-trans isomerase activity using N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 10430 nM (pChEMBL 4.980000019073486)
Descriptors: MW 364.35, ALogP 4.17, HBA 2, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): O=C(NC(=O)c1ccccc1F)NC1c2ccccc2-c2cc(F)ccc21
InChIKey: YQKPYPIZRFNFEU-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of CypA (unknown origin) assessed as peptidyl-prolyl cis-trans isomerase activity using N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 10260 nM (pChEMBL 4.989999771118164)
Descriptors: MW 364.35, ALogP 4.17, HBA 2, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): O=C(NC(=O)c1ccccc1F)NC1c2ccccc2-c2cc(Cl)ccc21
InChIKey: WXIPEURUKBAEPX-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of CypA (unknown origin) assessed as peptidyl-prolyl cis-trans isomerase activity using N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 380.81, ALogP 4.69, HBA 2, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)-c1ccccc1C2NC(=O)NC(=O)c1ccccc1F
InChIKey: JSTUMKDLOONFHJ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of CypA (unknown origin) assessed as peptidyl-prolyl cis-trans isomerase activity using N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 360.39, ALogP 4.34, HBA 2, HBD 2, PSA 58.2, QED 0.71