lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: XNJFELJOLDLUDV-DTQZHFBISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ET A receptor from rabbit renal artery vascular smooth muscle cells
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 805.93, ALogP 1.55, HBA 8, HBD 9, PSA 264.99, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: DYCJTRVZUAXNDM-POHSHLOQSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ET A receptor from rabbit renal artery vascular smooth muscle cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 861.1, ALogP 3.23, HBA 8, HBD 9, PSA 253.71, QED 0.05
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(Nc3cccc(NCC(C)(C)N)n3)sc2c1
InChIKey: SAMPJPLEZLHCCK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 481.03, ALogP 5.8, HBA 7, HBD 4, PSA 104.96, QED 0.27
Compound (SMILES): C[N+](C)(CCCCCCCCCCc1ccccc1)CCCCS(=O)(=O)[O-]
InChIKey: GBFORSRJHVMFNX-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against rat hepatic squalene synthase
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 397.63, ALogP 4.75, HBA 3, HBD 0, PSA 57.2, QED 0.23
Compound (SMILES): Cc1cnc(NC(=O)c2cccc(CN3C(=O)N(Cc4cccc(C(=O)Nc5ncc(C)s5)c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)c2)s1
InChIKey: BOSLDRMHSGQVEF-RNATXAOGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 786.98, ALogP 7.1, HBA 9, HBD 4, PSA 147.99, QED 0.1
Compound (SMILES): Cc1csc(NC(=O)c2cccc(CN3C(=O)N(Cc4cccc(C(=O)Nc5nc(C)cs5)c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)c2)n1
InChIKey: FOEKUOOABOINMH-RNATXAOGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 786.98, ALogP 7.1, HBA 9, HBD 4, PSA 147.99, QED 0.1
Compound (SMILES): CCCCn1nc2n(c1=O)C(c1ccc(-c3ccccc3-c3nn[nH]n3)cc1)CCC2
InChIKey: CAYZWFPFTMLBBH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125-I]-labeled angiotensin II binding to AT1 receptor in rat uterine membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 3.62, HBA 7, HBD 1, PSA 94.28, QED 0.52
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C[C@H]5CC[C@@H]4C5)cc3c2[C@H](C)CNCCc2ccncc2)c1
InChIKey: MRMBIQRAHGSBAF-JUFIIOIISA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding inhibition towards human pituitary gonadotropin-releasing hormone receptor using [125I]buserelin.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 548.78, ALogP 7.07, HBA 3, HBD 2, PSA 61.02, QED 0.22
Compound (SMILES): CCN(CC)CCCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: CITYKBCBSLSOSB-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory concentration against Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) was estimated
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 701.31, ALogP 7.08, HBA 8, HBD 0, PSA 76.26, QED 0.08
Compound (SMILES): CN(C)CCCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: RPMBWDUTWZVOBC-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory concentration against Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) was estimated
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 673.26, ALogP 6.3, HBA 8, HBD 0, PSA 76.26, QED 0.1
Compound (SMILES): CCCCn1nc(C(Br)CCC)n(Cc2ccc(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2)c1=O
InChIKey: FILCPVIRXAZFND-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Displacement of [125-I]-labeled angiotensin II from Angiotensin II receptor, type 1 of rat uterine membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 752.76, ALogP 9.29, HBA 8, HBD 0, PSA 83.42, QED 0.08
Compound (SMILES): c1cnc(N2CCN(CC[C@H]3CC[C@H](c4c[nH]c5ccccc54)CC3)CC2)nc1
InChIKey: NHQJFVWHLAYQQH-MXVIHJGJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for dopamine receptor D2 on rat striatal membranes by [3H]spiperone displacement.
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 389.55, ALogP 4.44, HBA 4, HBD 1, PSA 48.05, QED 0.7
Compound (SMILES): CC(C)=CCc1c(Cl)ccc2c(C3=C(O)C(O)=CC(=O)C3=O)c[nH]c12
InChIKey: HJKTZOYFXLORBH-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Eight point inhibitory concentration against Cell division cycle 25A was determined
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 357.79, ALogP 4.19, HBA 4, HBD 3, PSA 90.39, QED 0.44
Compound (SMILES): O=C1C=C(O)C(=O)C(c2c[nH]c3c2ccc2ccccc23)=C1O
InChIKey: OVRCZEQJBNEXRP-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Eight point inhibitory concentration against Cell division cycle 25A was determined
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 305.29, ALogP 3.18, HBA 4, HBD 3, PSA 90.39, QED 0.6
Compound (SMILES): C[N+](C)(CCCCCCCCCc1ccccc1)CCCCS(=O)(=O)[O-]
InChIKey: MFCJHDHTDIKHEA-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against rat hepatic squalene synthase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 383.6, ALogP 4.36, HBA 3, HBD 0, PSA 57.2, QED 0.26
Compound (SMILES): O=C1C=C(O)C(=O)C(c2c(C3CC3)[nH]c3ccccc23)=C1O
InChIKey: NDLCCAAHPFLNKS-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Eight point inhibitory concentration against Cell division cycle 25A was determined
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 295.29, ALogP 2.91, HBA 4, HBD 3, PSA 90.39, QED 0.74
Compound (SMILES): CC(C)CCCCCN1C(=O)N(CCCCCC(C)C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: LKCCOVZVNWPCLW-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 550.83, ALogP 7.1, HBA 3, HBD 2, PSA 64.01, QED 0.22
Compound (SMILES): Nc1c2c(nc3ccccc13)-c1ccccc1CO2
InChIKey: HQDNYBNZXFEGAT-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Compound was tested in vitro for inhibitory activity against Butyrylcholinesterase
Measurement: IC50 = 6580 nM (pChEMBL 5.179999828338623)
Descriptors: MW 248.29, ALogP 3.38, HBA 3, HBD 1, PSA 48.14, QED 0.66
Compound (SMILES): Nc1c2c(nc3ccccc13)-c1ccccc1CC2
InChIKey: FRXXZKCFLLWYIW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 246.31, ALogP 3.58, HBA 2, HBD 1, PSA 38.91, QED 0.66
Compound (SMILES): Cc1cccc2c1/C(=C/c1ccc(N(C)C)cc1)C(=O)N2
InChIKey: GWWWFPNOJLCQSC-PTNGSMBKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (FLK1)
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 278.36, ALogP 3.55, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCc1c(/C=C2\C(=O)Nc3ccccc32)[nH]c(C)c1C
InChIKey: HKJUJLRPOAIDLV-ZROIWOOFSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).
Measurement: IC50 = 65500 nM (pChEMBL 4.179999828338623)
Descriptors: MW 266.34, ALogP 3.69, HBA 1, HBD 2, PSA 44.89, QED 0.8
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C
InChIKey: PMUJUSJUVIXDQC-LCYFTJDESA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.35, ALogP 3.3, HBA 3, HBD 2, PSA 71.19, QED 0.67
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(=O)n(C)c(=O)n(CC(C)CC)c2[nH]1
InChIKey: XYGCCBOIDAQYKM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 518.64, ALogP 1.47, HBA 9, HBD 1, PSA 122.53, QED 0.48
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(C(=O)N(C)C)CC2)cc1-c1nc2c(=O)n(C)c(=O)n(CC(C)C)c2[nH]1
InChIKey: FLAAMGLVCDJLIE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 575.69, ALogP 1.52, HBA 9, HBD 1, PSA 142.84, QED 0.43
Compound (SMILES): O=C1Nc2cc(F)ccc2/C1=C/c1ccc[nH]1
InChIKey: JFVLMRYDPQMRFA-XFFZJAGNSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 228.23, ALogP 2.65, HBA 1, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): Cc1cc(C)c(NC(=O)c2ccc3nc(Nc4ncccc4C)sc3c2)c(C)c1
InChIKey: CNLPUBSXIKQJRU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 > 3100 nM (pChEMBL 5.508999824523926)
Descriptors: MW 402.52, ALogP 5.92, HBA 5, HBD 2, PSA 66.91, QED 0.44
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(Nc3cnccn3)sc2c1
InChIKey: BYWMXPILEWSCCR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 395.88, ALogP 5.04, HBA 6, HBD 2, PSA 79.8, QED 0.51
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(NC(=O)c4cccs4)cc3)[nH]c2=O)cc1
InChIKey: ACGGZTKDDKCUTM-GJEUYDLNSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity of compound against Plasminogen activator inhibitor-1
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 586.67, ALogP 3.4, HBA 6, HBD 5, PSA 161.22, QED 0.16
Compound (SMILES): CC(C)CCCCN1C(=O)N(CCCCC(C)C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: DRAQQTVGOMUDKD-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 522.77, ALogP 6.32, HBA 3, HBD 2, PSA 64.01, QED 0.29
Compound (SMILES): O=C1N(Cc2ccncc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccncc1
InChIKey: DPLHSSKHQGEHNY-XAZDILKDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 508.62, ALogP 3.86, HBA 5, HBD 2, PSA 89.79, QED 0.38
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C(\c2ccccc2)c2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIKey: IILKLIPGEXMTPN-CJFFBLHWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro activation of human peroxisome proliferator activated receptor alpha
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 478.59, ALogP 6.9, HBA 3, HBD 1, PSA 55.76, QED 0.25
Compound (SMILES): C1=C(c2ccccc2)CCN(CC[C@H]2CC[C@H](c3c[nH]c4ccccc43)CC2)C1
InChIKey: VSQWONPJPLALKE-SAIGFBBZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for dopamine receptor D2 on rat striatal membranes by [3H]spiperone displacement.
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 384.57, ALogP 6.62, HBA 1, HBD 1, PSA 19.03, QED 0.52
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCC(CCO)CC2)cc1-c1nc2c(=O)n(C)c(=O)n(CC(C)C)c2[nH]1
InChIKey: YEOBYVAROWNCHO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 547.68, ALogP 2.32, HBA 9, HBD 2, PSA 139.52, QED 0.4
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NN3C=CC=CN3)sc2c1
InChIKey: VTQIZSYXHJMNKR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 397.89, ALogP 4.68, HBA 6, HBD 3, PSA 69.29, QED 0.6
Compound (SMILES): N/C(S)=N/N=C/c1cc(CN2CCOCC2)c(N)cn1
InChIKey: YJSBDJWAONKLBM-OMCISZLKSA-N
Target: Ribonucleoside-diphosphate reductase subunit M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31350
Assay: Inhibitory activity against CDP reductase.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 294.38, ALogP 0.07, HBA 6, HBD 3, PSA 102.12, QED 0.32
Compound (SMILES): N/C(S)=N/N=C/c1ncc(N)cc1N
InChIKey: CFOZYZUWMBJGOV-KGVSQERTSA-N
Target: Ribonucleoside-diphosphate reductase subunit M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31350
Assay: Inhibitory activity against CDP reductase.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 210.27, ALogP -0.18, HBA 5, HBD 4, PSA 115.67, QED 0.23
Compound (SMILES): CCCCNc1ccc(/C=N/N=C(/N)S)nc1
InChIKey: ZJGBIESORXEYNR-OVCLIPMQSA-N
Target: Ribonucleoside-diphosphate reductase subunit M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31350
Assay: Inhibitory activity against CDP reductase.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 251.36, ALogP 1.87, HBA 4, HBD 3, PSA 75.66, QED 0.24
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(CCOC)CC2)cc1-c1nc2c(=O)n(C)c(=O)n(CC(C)C)c2[nH]1
InChIKey: IAIPGQGMDVQDAF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 562.69, ALogP 1.49, HBA 10, HBD 1, PSA 131.76, QED 0.37
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(=O)n(C)c(=O)n(CC(C)C)c2[nH]1
InChIKey: LFBNCQLVSJQTJM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 518.64, ALogP 1.47, HBA 9, HBD 1, PSA 122.53, QED 0.48
Compound (SMILES): COc1ccc(/C=C/c2ccccc2)cc1OC
InChIKey: BSHIPXLJHQKYFU-CMDGGOBGSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 after 15 mins by 7-ethoxyresorufin-O-deethylation-based spectrofluorimetry
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 240.3, ALogP 3.87, HBA 2, HBD 0, PSA 18.46, QED 0.76
Compound (SMILES): O=C1N(Cc2cccnc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccnc1
InChIKey: GMQJLAMTPFFOGB-XAZDILKDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 508.62, ALogP 3.86, HBA 5, HBD 2, PSA 89.79, QED 0.38
Compound (SMILES): C[C@@H]1CN(CCCn2c3ccc(Br)cc3c3cc(Br)cc(Br)c32)C[C@@H](C)N1
InChIKey: AWGCWPDDAIECKI-ZIAGYGMSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at dopamine receptor D3
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 558.16, ALogP 6.15, HBA 3, HBD 1, PSA 20.2, QED 0.41
Compound (SMILES): C[C@@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@@H](C)N1CCCc1ccccc1
InChIKey: CJLMHMFDXCFFRR-JWQCQUIFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter was determined by the displacement of [3H]WIN-35428 radioligand in rat brain
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 439.65, ALogP 6.21, HBA 3, HBD 0, PSA 11.41, QED 0.32
Compound (SMILES): CCc1ccnc(Nc2nc3ccc(C(=O)Nc4c(C)cccc4Cl)cc3s2)c1
InChIKey: IZVWETXOQJIPDM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 422.94, ALogP 6.21, HBA 5, HBD 2, PSA 66.91, QED 0.4
Compound (SMILES): Cc1cc(C)nc(Nc2nc3ccc(C(=O)Nc4c(C)cccc4Cl)cc3s2)c1
InChIKey: CTQKUUSETDSJHZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 422.94, ALogP 6.27, HBA 5, HBD 2, PSA 66.91, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: IFDNLSRYZKUGIR-KXXXQFFTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of ET-1 binding to Endothelin A receptor in cultured rabbit renal artery vascular smooth muscle cells
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 924.11, ALogP 4.25, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): COc1ccc(C2(CNC(=O)[C@](C)(Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)cc1
InChIKey: FAOPTHGFLLUMQK-YTTGMZPUSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 583.69, ALogP 6.23, HBA 5, HBD 4, PSA 138.39, QED 0.13
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(Nc3ccncn3)sc2c1
InChIKey: IOOBCJICSNTUDK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 395.88, ALogP 5.04, HBA 6, HBD 2, PSA 79.8, QED 0.51
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(Nc3ccccn3)sc2c1
InChIKey: YOFSDETVDVMCED-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 394.89, ALogP 5.65, HBA 5, HBD 2, PSA 66.91, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: JSGRPPGXQMIRRM-MKZJQENTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Effective concentration against Endothelin B receptor from rat cerebellum
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 898.07, ALogP 3.73, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(CCN(C)C)CC2)cc1-c1nc2c(=O)n(C)c(=O)n(CC(C)C)c2[nH]1
InChIKey: GMXLCPQTMDPYHK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 561.71, ALogP 1.01, HBA 10, HBD 1, PSA 125.77, QED 0.39
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(CCN(C)C)CC2)cc1-c1nc2c(=O)n(C)c(=O)n(CC(C)C)c2[nH]1
InChIKey: YCCXTYINOCEEDU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 575.74, ALogP 1.4, HBA 10, HBD 1, PSA 125.77, QED 0.36
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nc2c(=O)n(C)c(=O)n(CC(C)C)c2[nH]1
InChIKey: BAIYMQQYOWFETE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 548.67, ALogP 0.83, HBA 10, HBD 2, PSA 142.76, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: DHRNHNAPGPSYGB-YNIJNJSISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of ET-1 binding to Endothelin A receptor in cultured rabbit renal artery vascular smooth muscle cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 848.01, ALogP 2.58, HBA 8, HBD 9, PSA 264.99, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: KGENNXUISWGQKL-ZDRDUBIJSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ET A receptor from rabbit renal artery vascular smooth muscle cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 864.01, ALogP 2.29, HBA 9, HBD 10, PSA 285.22, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: PMIVOVLKFBOQEE-QSOPEXJISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ET A receptor from rabbit renal artery vascular smooth muscle cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 768.87, ALogP 2.25, HBA 7, HBD 8, PSA 235.89, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: GOQQMBMRNCMDQC-VUHWMDJISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ET A receptor from rabbit renal artery vascular smooth muscle cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 506.6, ALogP 2.56, HBA 4, HBD 5, PSA 140.39, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: XYVDWQKXXNSVGP-MGIIKFKASA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ET A receptor from rabbit renal artery vascular smooth muscle cells
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 734.85, ALogP 2.05, HBA 7, HBD 8, PSA 235.89, QED 0.08
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc(C#N)cc1)C(=O)NCC1(c2ccccn2)CCCCC1
InChIKey: ZOKUSEXKSWRJPJ-HKBQPEDESA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 534.66, ALogP 5.58, HBA 4, HBD 4, PSA 122.7, QED 0.24
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccccc1[N+](=O)[O-])C(=O)NCC1(c2ccccn2)CCCCC1
InChIKey: JCTVJEOJKGTAMS-PMERELPUSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 554.65, ALogP 5.61, HBA 5, HBD 4, PSA 142.05, QED 0.16
Compound (SMILES): COc1ccccc1C1(CNC(=O)[C@](C)(Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1
InChIKey: IGGDYDYGUOVJQB-YTTGMZPUSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 583.69, ALogP 6.23, HBA 5, HBD 4, PSA 138.39, QED 0.13
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)NCC1(c2ccccn2)CCCCC1
InChIKey: ILJBXVQOPJTFJY-PMERELPUSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 577.65, ALogP 6.72, HBA 3, HBD 4, PSA 98.91, QED 0.19
Compound (SMILES): CN(C)c1ccc(C2(CNC(=O)[C@](C)(Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)cc1
InChIKey: LJRYMIQLJOWZPO-XIFFEERXSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 596.73, ALogP 6.28, HBA 5, HBD 4, PSA 132.4, QED 0.13
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(C)C)C(N)=O
InChIKey: HGMWCLNMIBXTTP-RGLUZXIKSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 982.18, ALogP -1.57, HBA 12, HBD 12, PSA 363.45, QED 0.04
Compound (SMILES): N#CCNC(=O)c1cccc(CN2C(=O)N(C(=O)CNC(=O)c3ccccc3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: LXMZTSYDUPYAMZ-UBMXHKEWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: Ki = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 659.74, ALogP 3.08, HBA 7, HBD 4, PSA 163.07, QED 0.18
Compound (SMILES): CNCCc1c[nH]c(-c2cccc(C(F)(F)F)c2)n1
InChIKey: MYNBDDBMGFGOJU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Contractile effects antagonized by mepyramine (0.3-100 nM) against Histamine H1 receptor in guinea pig ileum
Measurement: Kd = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 269.27, ALogP 2.86, HBA 2, HBD 2, PSA 40.71, QED 0.9
Compound (SMILES): CNc1ccccc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
InChIKey: CLGSBTDEYZSYHA-NSOVKSMOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Tachykinin receptor 1 in human IM-9 cells using [3H]-substance P as ligand
Measurement: IC50 = 67.7 nM (pChEMBL 7.170000076293945)
Descriptors: MW 411.59, ALogP 5.11, HBA 3, HBD 2, PSA 27.3, QED 0.57
Compound (SMILES): COc1ccccc1CN[C@H]1C2CCN(CC2)[C@H]1Cc1ccccc1
InChIKey: JTNZAZWXIUSVNY-UNMCSNQZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Tachykinin receptor 1 in human IM-9 cells using [3H]-substance P as ligand
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 336.48, ALogP 3.49, HBA 3, HBD 1, PSA 24.5, QED 0.87
Compound (SMILES): COc1ccccc1CN[C@H]1C2CCC(CC2)[C@H]1C(c1ccccc1)c1ccccc1
InChIKey: MNBGJRGNTDGFDU-SOVOJBPTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Tachykinin receptor 1 in human IM-9 cells using [3H]-substance P as ligand
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 411.59, ALogP 6.42, HBA 2, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): CCCCN1N=C(CCC)C(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O
InChIKey: WOAJGWCTSVFSPA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Displacement of [125-I]-labeled angiotensin II from Angiotensin II receptor, type 1 of rat uterine membranes
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 416.53, ALogP 4.49, HBA 5, HBD 1, PSA 87.13, QED 0.56
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc(O)nc2)c1
InChIKey: HWUDXQFAQPNJES-WUXOVTSDSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding inhibition towards human pituitary gonadotropin-releasing hormone receptor using [125I]buserelin.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 578.8, ALogP 7.17, HBA 4, HBD 3, PSA 81.25, QED 0.18
Compound (SMILES): Cc1ccnc(Nc2nc3ccc(C(=O)Nc4c(C)cccc4Cl)cc3s2)c1
InChIKey: OLVGHUJCKGFIHF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 408.91, ALogP 5.96, HBA 5, HBD 2, PSA 66.91, QED 0.44
Compound (SMILES): Cc1cnc(Nc2nc3ccc(C(=O)Nc4c(C)cc(C)cc4C)cc3s2)c(C)c1
InChIKey: JWJYTRLTTBQMEN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 416.55, ALogP 6.23, HBA 5, HBD 2, PSA 66.91, QED 0.41
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(Nc3cc[nH]n3)sc2c1
InChIKey: WGROMCCHFPPLEF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 383.86, ALogP 4.98, HBA 5, HBD 3, PSA 82.7, QED 0.46
Compound (SMILES): Cc1cccc(Nc2nc3ccc(C(=O)Nc4c(C)cccc4Cl)cc3s2)n1
InChIKey: KNQWHYOKRXMEIP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 408.91, ALogP 5.96, HBA 5, HBD 2, PSA 66.91, QED 0.44
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(Nc3cc(CN(C)C)ccn3)sc2c1
InChIKey: FRPAQDJPASCLAH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 451.98, ALogP 5.71, HBA 6, HBD 2, PSA 70.15, QED 0.39
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(Nc3cc(N)ccn3)sc2c1
InChIKey: YUSYZALCKIJCIH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 409.9, ALogP 5.23, HBA 6, HBD 3, PSA 92.93, QED 0.43
Compound (SMILES): O=C1N(Cc2ccc3ccccc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1C1CCCC1
InChIKey: LUZBHUHGIORDFL-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 534.7, ALogP 5.96, HBA 3, HBD 2, PSA 64.01, QED 0.31
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nc2c(=O)n(C)c(=O)n(CC(C)C)c2[nH]1
InChIKey: OUFXJDFGTVRKKM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 534.64, ALogP 0.44, HBA 10, HBD 2, PSA 142.76, QED 0.4
Compound (SMILES): Cc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(SCCN(C)C)s3)[nH]c2=O)cc1
InChIKey: VXGFQHWMLSKINS-MZGHLJKDSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity of compound against Plasminogen activator inhibitor-1
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 413.57, ALogP 1.74, HBA 5, HBD 2, PSA 68.96, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: KSMIQAULFAKWPP-VIPNTURPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ET A receptor from rabbit renal artery vascular smooth muscle cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 619.76, ALogP 3.09, HBA 5, HBD 6, PSA 169.49, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: GFCOMJOGVMUFPE-OSXYACSBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ET A receptor from rabbit renal artery vascular smooth muscle cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 782.94, ALogP 3.52, HBA 7, HBD 8, PSA 218.82, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: RKEZXGDDBOFKKM-HRHWTSPYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ET A receptor from rabbit renal artery vascular smooth muscle cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 734.85, ALogP 2.05, HBA 7, HBD 8, PSA 235.89, QED 0.08
Compound (SMILES): O=C1N(Cc2ccccc2F)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccc1F
InChIKey: DCGZDWXALWANQB-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 542.63, ALogP 5.35, HBA 3, HBD 2, PSA 64.01, QED 0.32
Compound (SMILES): NNC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)NN)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: AKSONJGXCNANNF-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 622.73, ALogP 2.28, HBA 7, HBD 6, PSA 174.25, QED 0.09
Compound (SMILES): COC(=O)c1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(SCCN(C)C)s3)[nH]c2=O)cc1
InChIKey: ZJFMOOMOCJVHOS-MZGHLJKDSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity of compound against Plasminogen activator inhibitor-1
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 457.58, ALogP 1.22, HBA 7, HBD 2, PSA 95.26, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)NC(Cc1c[nH]cn1)C(=O)O)[C@@H](C)CC
InChIKey: FCHVBJPUWRSWLL-AJPQGBEXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ET A receptor from rabbit renal artery vascular smooth muscle cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 798.94, ALogP 0.82, HBA 9, HBD 9, PSA 277.88, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: BQFWUVDRXODPBL-HZNXMSJUSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-ET-1 from Endothelin A receptor of rabbit renal artery vascular smooth muscle cells
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 880.1, ALogP 4.35, HBA 7, HBD 8, PSA 227.69, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: WTUKWAHKXMTYEJ-GAQYKUSUSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Effective concentration against ET A receptor from rabbit renal artery vascular smooth muscle cells
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 956.2, ALogP 5.94, HBA 7, HBD 8, PSA 227.69, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: OVTDDVGHCAWGJB-AAHGXADTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Effective concentration against ET A receptor from rabbit renal artery vascular smooth muscle cells
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 940.06, ALogP 2.99, HBA 9, HBD 10, PSA 302.29, QED 0.04
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)NCC1(c2ccccn2)CCCCC1
InChIKey: XVFAEENKHJXNNB-PMERELPUSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 578.54, ALogP 7.01, HBA 3, HBD 4, PSA 98.91, QED 0.18
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc(Cl)cc1)C(=O)NCC1(c2ccccn2)CCCCC1
InChIKey: AMIBSGKPRJXHLH-PMERELPUSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 544.1, ALogP 6.36, HBA 3, HBD 4, PSA 98.91, QED 0.21
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccccc1)C(=O)NCC1(c2ccccn2)CCCCC1
InChIKey: KBRYXXQXNXKGKB-PMERELPUSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 509.65, ALogP 5.7, HBA 3, HBD 4, PSA 98.91, QED 0.25
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)N[C@@](C)(Cc1c[nH]c2ccccc12)C(=O)NCC1(c2ccccn2)CCCCC1
InChIKey: RVCSRPVACXMJEL-BHVANESWSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Affinity of [125I][D-Tyr0]-NMB to human Neuromedin B receptor expressed in HEK293 cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 593.82, ALogP 7.95, HBA 3, HBD 4, PSA 98.91, QED 0.15
Compound (SMILES): COC(=O)CCCCCCC(=O)Nc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(NC(=O)c4cccs4)cc3)[nH]c2=O)cc1
InChIKey: OIWIOSZTPAALFP-DQIQZUARSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity of compound against Plasminogen activator inhibitor-1
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 600.7, ALogP 3.49, HBA 7, HBD 4, PSA 150.22, QED 0.14
Compound (SMILES): COC(=O)CCCCCCCOc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(NC(=O)c4cccs4)cc3)[nH]c2=O)cc1
InChIKey: ORNCXDAKPHTFIR-AQPNWFMJSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity of compound against Plasminogen activator inhibitor-1
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 587.7, ALogP 3.93, HBA 7, HBD 3, PSA 130.35, QED 0.16
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(Nc3ccnc(Cl)n3)sc2c1
InChIKey: NFUSXTFZJOTLAC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 430.32, ALogP 5.7, HBA 6, HBD 2, PSA 79.8, QED 0.41
Compound (SMILES): CC(C)=CCC/C(C)=C/CCCCCCCC(P(=O)(O)O)P(=O)(O)O
InChIKey: QWSVITIVTMBVIK-FOWTUZBSSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition rat liver microsomal squalene synthase
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 396.4, ALogP 5.09, HBA 2, HBD 4, PSA 115.06, QED 0.2
Compound (SMILES): COc1ccccc1CN(C)[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
InChIKey: NWDUBICUVMSIHT-VMPREFPWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Tachykinin receptor 1 in human IM-9 cells using [3H]-substance P as ligand
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 426.6, ALogP 5.42, HBA 3, HBD 0, PSA 15.71, QED 0.5
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC(CC5)C4)cc3c2[C@H](C)CNCCCCc2ccncc2)c1
InChIKey: QKZVPPUMIROILW-UOCXPQTGSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding inhibition towards human pituitary gonadotropin-releasing hormone receptor using [125I]buserelin.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 604.88, ALogP 8.49, HBA 3, HBD 2, PSA 61.02, QED 0.17
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCCCc2ccncc2)c1
InChIKey: YIYXKSVVEYNIOV-ZVAVAYMBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding inhibition towards human pituitary gonadotropin-releasing hormone receptor using [125I]buserelin.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 590.86, ALogP 8.24, HBA 3, HBD 2, PSA 61.02, QED 0.17
Compound (SMILES): CCc1c(C)[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C
InChIKey: CCFZIYLSHQCVQI-ZROIWOOFSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.34, ALogP 3.69, HBA 1, HBD 2, PSA 44.89, QED 0.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: DHRNHNAPGPSYGB-KTCACYFJSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ET A receptor from rabbit renal artery vascular smooth muscle cells
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 848.01, ALogP 2.58, HBA 8, HBD 9, PSA 264.99, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: MFRKVXMTBRZSQE-ZGPTWHFNSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ET A receptor from rabbit renal artery vascular smooth muscle cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 805.97, ALogP 2.4, HBA 8, HBD 9, PSA 261.91, QED 0.07
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(Nc3cc(Cl)ncn3)sc2c1
InChIKey: ONWCJIJBJNGEAY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.32, ALogP 5.7, HBA 6, HBD 2, PSA 79.8, QED 0.41
Compound (SMILES): CCc1cc(Nc2nc3ccc(C(=O)Nc4c(C)cccc4Cl)cc3s2)ncn1
InChIKey: LSCJIGJGJVAHCS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 423.93, ALogP 5.61, HBA 6, HBD 2, PSA 79.8, QED 0.44
Compound (SMILES): Cc1ccc(Nc2nc3ccc(C(=O)Nc4c(C)cccc4Cl)cc3s2)nc1
InChIKey: FXUKBIHMAPHRET-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 408.91, ALogP 5.96, HBA 5, HBD 2, PSA 66.91, QED 0.44
Compound (SMILES): COc1cc(Nc2nc3ccc(C(=O)Nc4c(C)cccc4Cl)cc3s2)ncn1
InChIKey: XZPAQTIEKMWUQB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 425.9, ALogP 5.05, HBA 7, HBD 2, PSA 89.03, QED 0.46
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(=O)n(C)c(=O)n(CC(C)C)c2[nH]1
InChIKey: MXOVYFQUFIHGSM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 532.67, ALogP 1.86, HBA 9, HBD 1, PSA 122.53, QED 0.45
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(=O)n(C)c(=O)n(CC(C)C)c2[nH]1
InChIKey: KDDNMWXNVUUAFF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 518.64, ALogP 1.47, HBA 9, HBD 1, PSA 122.53, QED 0.48
Compound (SMILES): CN(C)CCSc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(Br)cc3)[nH]c2=O)s1
InChIKey: FZOQUHWZXQBDCH-LSQIQBGYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity of compound against Plasminogen activator inhibitor-1
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 478.44, ALogP 2.2, HBA 5, HBD 2, PSA 68.96, QED 0.53
Compound (SMILES): CN(C)CCSc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(C#N)cc3)[nH]c2=O)s1
InChIKey: JHAXZQDKCAFBCY-WHYMJUELSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity of compound against Plasminogen activator inhibitor-1
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 424.55, ALogP 1.31, HBA 6, HBD 2, PSA 92.75, QED 0.58
Compound (SMILES): CC(C)CCC1(C(=O)Nc2cc(Cl)c(Cl)cc2SC(=O)C(C)(C)C)CCCCC1
InChIKey: LSJSNHMUBPMISY-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipoproteins in human plasma
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 458.5, ALogP 7.98, HBA 3, HBD 1, PSA 46.17, QED 0.44