lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1CCCN(C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)CC1=O
InChIKey: QJXVROLCYARZCT-ULNSLHSMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Human cathepsin K
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 622.76, ALogP 4.34, HBA 7, HBD 3, PSA 143.14, QED 0.3
Compound (SMILES): Oc1nc2cc(Cl)ccc2c(O)c1-c1cccc(Oc2ccsc2)c1
InChIKey: ASDUOZQLLPOESZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of the binding of [3H]L-689,560 ([3H]-4) to the strychnine-insensitive glycine site on rat brain membranes
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 369.83, ALogP 5.82, HBA 5, HBD 2, PSA 62.58, QED 0.48
Compound (SMILES): c1ccc(COCCCCOc2ccc([C@H]3CCNC[C@@H]3OCc3ccc4ccccc4c3)cc2)cc1
InChIKey: VWNFECAXKISCQZ-SAIUNTKASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against purified recombinant human renin
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 495.66, ALogP 6.88, HBA 4, HBD 1, PSA 39.72, QED 0.22
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)c2ccc(F)cc2)c2ccccn2)CC1
InChIKey: YJZYDPRMWYWYCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of binding of [125I]8-OH-PIPAT ligand to 5-hydroxytryptamine 1A receptor of rat hippocampal homogenates
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 434.52, ALogP 3.7, HBA 5, HBD 0, PSA 48.91, QED 0.57
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12
InChIKey: KNBSYZNKEAWABY-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P00636
Assay: Inhibitory activity against Fructose-1,6-bisphosphatase (F16BPase) in porcine kidney
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 302.11, ALogP 3.19, HBA 2, HBD 3, PSA 90.39, QED 0.81
Compound (SMILES): C[N+](C)(CCCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)c2ccccc2C1=O
InChIKey: OSALRKZRWVYPFR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Ability to dissociate radioligand [3H]NMS from muscarinic acetylcholine receptor M2 of porcine heart
Measurement: EC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 562.76, ALogP 4.46, HBA 4, HBD 0, PSA 74.76, QED 0.17
Compound (SMILES): C[N+](C)(CCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)c2ccccc2C1=O
InChIKey: LJNAIFFAZJNTJT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Ability to dissociate radioligand [3H]NMS from muscarinic acetylcholine receptor M2 of porcine heart
Measurement: EC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 520.67, ALogP 3.29, HBA 4, HBD 0, PSA 74.76, QED 0.23
Compound (SMILES): C[N+](C)(CCCN1C(=O)c2ccccc2C1=O)CCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O
InChIKey: MNALTKOUPBIXQI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Ability to dissociate radioligand [3H]NMS from muscarinic acetylcholine receptor M2 of porcine heart
Measurement: EC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 506.65, ALogP 2.9, HBA 4, HBD 0, PSA 74.76, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1
InChIKey: SBPRIAGPYFYCRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of binding of [125I]8-OH-PIPAT ligand to 5-hydroxytryptamine 1A receptor of rat hippocampal homogenates
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 422.57, ALogP 3.83, HBA 5, HBD 0, PSA 48.91, QED 0.68
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)C(O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: JLENQMDKYKTRLR-UNVCSADESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The concentration producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay.
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 707.86, ALogP 3.08, HBA 8, HBD 5, PSA 158.33, QED 0.15
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCN(C)CC1)C(=O)N[C@@H](CC1CCCCC1)C(O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: PRGFSIVIFNFQPE-WDJCGXDUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The concentration producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay.
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 769.96, ALogP 0.64, HBA 9, HBD 5, PSA 172.65, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCCN(C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)CC1=O
InChIKey: QJXVROLCYARZCT-KEKPXRHTSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Human cathepsin K
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 622.76, ALogP 4.34, HBA 7, HBD 3, PSA 143.14, QED 0.3
Compound (SMILES): C[N+](C)(CCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)c2ccccc2C1=O
InChIKey: JETOCZPMQILAAM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Ability to dissociate radioligand [3H]NMS from muscarinic acetylcholine receptor M2 of porcine heart
Measurement: EC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 534.7, ALogP 3.68, HBA 4, HBD 0, PSA 74.76, QED 0.21
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCNCC1)C(=O)N[C@@H](CC1CCCCC1)C(O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: CQXWWSJOBHMVPI-PFDUYEAOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The concentration producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay.
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 755.93, ALogP 0.3, HBA 9, HBD 6, PSA 181.44, QED 0.11
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: NZZFIZGHHHMVHM-PFDUYEAOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The concentration producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay.
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 720.86, ALogP 1.6, HBA 8, HBD 5, PSA 161.57, QED 0.15
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)C[C@H](C=O)Cc1ccccc1
InChIKey: FELPXNLXCKIGDY-IRLDBZIGSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Gallus gallus
UniProt: P00789
Assay: Inhibitory activity against chicken gizzard smooth muscle calpain
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 381.47, ALogP 3.95, HBA 4, HBD 1, PSA 72.47, QED 0.63
Compound (SMILES): CC1OC(C#CC2CC2)(C(F)(F)F)c2c(ccc(F)c2F)NC1=O
InChIKey: BODHTLJYAHHWBX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for its ability to inhibit HIV-1 Reverse Transcriptase in an in vitro enzyme assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 345.27, ALogP 3.49, HBA 2, HBD 1, PSA 38.33, QED 0.58
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)C2C(=O)OCCc1ccccc1.O=C(O)/C=C/C(=O)O
InChIKey: PJVFQOMRWBEBDG-UVJYRMSESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to Dopamine transporter in rat striatal membranes.
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 393.48, ALogP 3.48, HBA 5, HBD 0, PSA 55.84, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: VBPPNJCVXGAZDD-PMACEKPBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Human cathepsin K
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 526.62, ALogP 2.51, HBA 7, HBD 2, PSA 138.68, QED 0.46
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: HTUBKQUPEREOGA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of EGFR enzyme in A431 cells detected by immunoblotting
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 369.22, ALogP 4.26, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12
InChIKey: IAPHVWDHXFWFFG-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Compound was tested for its binding activity towards 5-lipoxygenase activating protein (FLAP)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 513.04, ALogP 7.43, HBA 4, HBD 1, PSA 64.35, QED 0.23
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCCN(C)C)c(Br)c3)c2c1
InChIKey: JPJSAJWYSOMBPM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 456.34, ALogP 4.2, HBA 6, HBD 2, PSA 79.38, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H](C)C(=O)CN(C)S(=O)(=O)c1ccccn1
InChIKey: QQZLBKZIHBAHHH-HKUYNNGSSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Human cathepsin K
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 514.6, ALogP 2.37, HBA 7, HBD 2, PSA 138.68, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)NCC(=O)CNS(=O)(=O)c1ccccn1
InChIKey: CJAWLAGZXPEOEW-SFHVURJKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Human cathepsin K
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 486.55, ALogP 1.64, HBA 7, HBD 3, PSA 147.47, QED 0.37
Compound (SMILES): CC(C)C#CC1(C(F)(F)F)OCC(=O)Nc2ccc(Cl)cc21
InChIKey: NFSDYWBEIJLYRK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for its ability to inhibit HIV-1 Reverse Transcriptase in an in vitro enzyme assay
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 331.72, ALogP 3.73, HBA 2, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): O=C1COC(C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc2N1
InChIKey: STDUMDNEHXHPDZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for its ability to inhibit HIV-1 Reverse Transcriptase in an in vitro enzyme assay
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 329.7, ALogP 3.48, HBA 2, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC(NC(=O)[C@@H](CC(C)C)NC(=O)OCc2ccccc2)C(=O)C1
InChIKey: XGOULJOKRIZKRT-OEBVTXOESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Human cathepsin K
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 608.74, ALogP 3.95, HBA 7, HBD 3, PSA 143.14, QED 0.31
Compound (SMILES): CCCCB(O)c1ccccc1
InChIKey: QZBRLXORJDJXAL-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Compound was tested for the inhibition of subtilisin
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 162.04
Compound (SMILES): O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1
InChIKey: OTBXOEAOVRKTNQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Compound was evaluated for inhibition of human AGTR2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.09, ALogP 1.93, HBA 3, HBD 1, PSA 44.7, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2cc(OCCN3CCOCC3)ccc2o1)C(=O)NC1CCCN(C(=O)Cc2cccc(-c3ccccn3)c2)CC1O
InChIKey: UTXSAVVFJSXRHC-VEXWSWROSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Human cathepsin K
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 711.86, ALogP 4.06, HBA 9, HBD 3, PSA 146.47, QED 0.19
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
InChIKey: MCMMCRYPQBNCPH-WMIMKTLMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory activity measured against Opioid receptor delta 1 using mouse vas deference assay (MVD).
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 645.8, ALogP 1.11, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): CC1OC(/C=C/C2CC2)(C(F)(F)F)c2c(ccc(F)c2F)NC1=O
InChIKey: YLCLGDNMRKSMDS-VOTSOKGWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for its ability to inhibit HIV-1 Reverse Transcriptase in an in vitro enzyme assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 347.28, ALogP 4.05, HBA 2, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(CN(C)C)c(Br)c3)c2c1
InChIKey: MWAIFRUFCZCDIF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 426.32, ALogP 4.32, HBA 5, HBD 2, PSA 70.15, QED 0.57
Compound (SMILES): C=CC(=O)Nc1nc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: FNDAEXWGUUPCOX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 499.98, ALogP 3.7, HBA 8, HBD 2, PSA 95.51, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)CC1O
InChIKey: YXWMHLJCEFMYJP-KBWCOIMZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Human cathepsin K
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 528.63, ALogP 2.3, HBA 7, HBD 3, PSA 141.84, QED 0.41
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)C2CO
InChIKey: WOMVCHDWNFNAGP-URGYJCLVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to Dopamine transporter in rat striatal membranes.
Measurement: IC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 275.35, ALogP 1.69, HBA 4, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): N#Cc1ccc(C2(c3ccc(C#N)cc3)CCCc3cncn32)cc1
InChIKey: GKIXDVRDGNOFMX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human placental Cytochrome P450 19A1
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 324.39, ALogP 3.75, HBA 4, HBD 0, PSA 65.4, QED 0.72
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Br)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: AHRFAYIIMKQRQN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 530.4, ALogP 4.5, HBA 7, HBD 2, PSA 88.61, QED 0.31
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Br)c3)c2c1
InChIKey: YXFCBQUDPXMRJR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of glutamic acid/tyrosine random copolymer by isolated epidermal growth factor receptor (EGFR)
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 387.21, ALogP 4.4, HBA 4, HBD 2, PSA 66.91, QED 0.65
Compound (SMILES): O=C1c2ccccc2[C@@H]2[C@H](C(=O)O)[C@H](C(=O)O)[C@@H]2c2ccc(-c3ccc(Cl)cc3Cl)cc21
InChIKey: KMMZABBBQDVUIN-LNRXMEIDSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards cloned human ETA receptor
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 467.3, ALogP 5.49, HBA 3, HBD 2, PSA 91.67, QED 0.53
Compound (SMILES): O=C1c2ccccc2[C@@H]2[C@H](C(=O)O)[C@H](C(=O)O)[C@@H]2c2ccc(-c3ccc(Cl)cc3)cc21
InChIKey: RBIUYHJGRUEIPU-LNRXMEIDSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards cloned human ETA receptor
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 432.86, ALogP 4.83, HBA 3, HBD 2, PSA 91.67, QED 0.62
Compound (SMILES): COc1ccc(-c2ccc3c(c2)C(=O)c2ccccc2[C@@H]2[C@H](C(=O)O)[C@H](C(=O)O)[C@H]32)cc1
InChIKey: NWZLYDCUPZYBAX-GSPCLOLRSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards cloned human ETA receptor
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 428.44, ALogP 4.19, HBA 4, HBD 2, PSA 100.9, QED 0.65
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)C(=O)c1ccccc1[C@@H]1[C@H](C(=O)O)[C@H](C(=O)O)[C@H]21
InChIKey: OMXFCSAUSDBHBL-GSPCLOLRSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards cloned human ETA receptor
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 428.44, ALogP 4.19, HBA 4, HBD 2, PSA 100.9, QED 0.65
Compound (SMILES): O=C(O)CCC(=O)N1CCC(CCCC2CCNCC2)CC1
InChIKey: WMKVEHWWBVYIBE-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [125I]- Fg binding to fibrinogen receptor of activated human platelets
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 310.44, ALogP 2.26, HBA 3, HBD 2, PSA 69.64, QED 0.76
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCC(=O)O)c1Br
InChIKey: XFOPYVPSJIAXSQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition constant of compound against Lactobacillus casei Dihydrofolate reductase
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 439.31, ALogP 3.03, HBA 7, HBD 3, PSA 133.58, QED 0.48
Compound (SMILES): O=C(O)[C@H](CCC(=O)N1CCC(CCCC2CCNCC2)CC1)NS(=O)(=O)c1cccc2ccccc12
InChIKey: YJQVYHAIVDFZBN-VWLOTQADSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [125I]- Fg binding to fibrinogen receptor of activated human platelets
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 529.7, ALogP 3.76, HBA 5, HBD 3, PSA 115.81, QED 0.41
Compound (SMILES): CCCCSCC(NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
InChIKey: YGCGHOZSELIPKD-RGURZIINSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition constant of compound against binding of Yeast Glyoxalase I
Measurement: Ki = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.44, ALogP -0.6, HBA 6, HBD 5, PSA 158.82, QED 0.27
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2/C1=C\c1ccccc1)CCCN1C(=O)c2ccccc2/C1=C/c1ccccc1
InChIKey: ICRGOSHVMLLJOQ-ZZIWQRSESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Ability to dissociate radioligand [3H]NMS from muscarinic acetylcholine receptor M2 of porcine heart
Measurement: EC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 696.98, ALogP 8.79, HBA 2, HBD 0, PSA 40.62, QED 0.08
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2/C1=C/c1ccccc1)CCCN1C(=O)c2ccccc2/C1=C/c1ccccc1
InChIKey: ICRGOSHVMLLJOQ-ZWHQLJQGSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Ability to dissociate radioligand [3H]NMS from muscarinic acetylcholine receptor M2 of porcine heart
Measurement: EC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 696.98, ALogP 8.79, HBA 2, HBD 0, PSA 40.62, QED 0.08
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2/C1=C\c1ccccc1)CCCN1C(=O)c2ccccc2/C1=C\c1ccccc1
InChIKey: ICRGOSHVMLLJOQ-XXMFJUJNSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Ability to dissociate radioligand [3H]NMS from muscarinic acetylcholine receptor M2 of porcine heart
Measurement: EC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 696.98, ALogP 8.79, HBA 2, HBD 0, PSA 40.62, QED 0.08
Compound (SMILES): N[C@@H](CCC(=O)NC(CSCCCCCc1ccccc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: IORQDPOFASFXPM-BHWOMJMDSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition constant of compound against binding of Yeast Glyoxalase I
Measurement: Ki = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 453.56, ALogP 1.01, HBA 6, HBD 5, PSA 158.82, QED 0.23
Compound (SMILES): CCc1ccc2nc(N)nc(N)c2c1
InChIKey: GKLNFRWZANFOPS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against binding of Escherichia coli dihydrofolate reductase
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 188.23, ALogP 1.36, HBA 4, HBD 2, PSA 77.82, QED 0.71
Compound (SMILES): Nc1nc(N)c2c3c(ccc2n1)CCC3
InChIKey: PETKLTZHTVYCPV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against binding of Escherichia coli dihydrofolate reductase
Measurement: Ki = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 200.24, ALogP 1.28, HBA 4, HBD 2, PSA 77.82, QED 0.67
Compound (SMILES): COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-DKJBZYCGSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): CCOC(=O)CCNCC(O)COc1ccc(Cl)cc1
InChIKey: MEBACOPGEHPJIH-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro ability to block beta-1 adrenergic receptor in guinea pig right atria.
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 301.77, ALogP 1.62, HBA 5, HBD 2, PSA 67.79, QED 0.54
Compound (SMILES): CCOC(=O)CCNCC(O)COc1cccc(Cl)c1
InChIKey: KGQLWYNNYXWLCX-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro ability to block beta-1 adrenergic receptor in guinea pig right atria.
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 301.77, ALogP 1.62, HBA 5, HBD 2, PSA 67.79, QED 0.54
Compound (SMILES): CCCCCNC(=O)c1cccc(S(=O)(=O)Nc2ncc(Br)nc2OC)c1-c1ccc(CC(C)C)cc1
InChIKey: CJZFVLUVSQCXNF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro binding was measured by the displacement of [125I]ET1 from membranes prepared from MEL cells transfected with cloned human ETA receptors
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 589.56, ALogP 5.83, HBA 6, HBD 2, PSA 110.28, QED 0.26
Compound (SMILES): COc1nc(C)cnc1NS(=O)(=O)c1cccc(C(=O)NCCO)c1-c1ccc(CC(C)C)cc1
InChIKey: MYCATVPVFLBZTM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro binding was measured by the displacement of [125I]ET1 from membranes prepared from MEL cells transfected with cloned human ETA receptors
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 498.61, ALogP 3.18, HBA 7, HBD 3, PSA 130.51, QED 0.39
Compound (SMILES): C=CC(=O)Nc1nc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: WUTKDVWWIGSHGA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 486.94, ALogP 3.79, HBA 8, HBD 2, PSA 101.5, QED 0.35
Compound (SMILES): C=CC(=O)Nc1nc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCOC
InChIKey: ITJFSLJZVPCUFT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 417.83, ALogP 3.71, HBA 7, HBD 2, PSA 98.26, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3cccc(C)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: YGLXIEDANXSHCZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 460.58, ALogP 3.82, HBA 7, HBD 2, PSA 82.62, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H](C)C(=O)CNS(=O)(=O)c1ccccn1
InChIKey: AJAZMOFONMJGNP-WMZOPIPTSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Human cathepsin K
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 500.58, ALogP 2.02, HBA 7, HBD 3, PSA 147.47, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)N(C(C)C)C(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)O
InChIKey: VHLPCXDLHMTBIK-XZOQPEGZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity determined against ETA receptor in porcine aortic smooth muscle membrane
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 515.66, ALogP 3.03, HBA 4, HBD 5, PSA 143.63, QED 0.28
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3cc(C(=O)N4CCC(N5C(=O)OCc6ccccc65)CC4)ccc3o2)CC1
InChIKey: LKKMVYSYKRAUDR-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Ability to displace [3H]oxytocin from human OT receptor (hOT)
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 552.65, ALogP 3.27, HBA 7, HBD 0, PSA 103.61, QED 0.48
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OCCCCC(=O)O)c1Br
InChIKey: KRCWWXNWWWXXLR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition constant of compound against Lactobacillus casei Dihydrofolate reductase
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 425.28, ALogP 2.64, HBA 7, HBD 3, PSA 133.58, QED 0.52
Compound (SMILES): C[N+](C)(CCCCCCO)CCCN1C(=O)c2ccccc2C1=O
InChIKey: AANUETUASYUMLM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Ability to dissociate radioligand [3H]NMS from muscarinic acetylcholine receptor M2 of porcine heart
Measurement: EC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 333.45, ALogP 2.3, HBA 3, HBD 1, PSA 57.61, QED 0.41
Compound (SMILES): c1ccc(OCCCOCc2ccc([C@H]3CCNC[C@@H]3OCc3ccc4ccccc4c3)cc2)cc1
InChIKey: HDKIHHFTEUGZHJ-ZWXJPIIXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against purified recombinant human renin
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 481.64, ALogP 6.49, HBA 4, HBD 1, PSA 39.72, QED 0.25
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c3ccccc3C1=O)C2=O
InChIKey: FTKMELWZVZBZRX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding of [3H]N-methylscopolamine at porcine heart Muscarinic acetylcholine receptor M2 that inhibits the dissociation of [3H]NMS half maximally (pEC50diss) was reported
Measurement: EC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 562.76, ALogP 4.38, HBA 4, HBD 0, PSA 74.76, QED 0.18
Compound (SMILES): CCCOC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)N2C
InChIKey: VNLZTPINKMHMPX-GYXIZQIFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to Dopamine transporter in rat striatal membranes.
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 331.41, ALogP 2.65, HBA 5, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): CCOC(=O)c1oc2cc(O)cc(O)c2c(=O)c1-c1ccc(OC)cc1
InChIKey: WIXLQXLEPYJDRJ-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition constant of compound against binding of Yeast Glyoxalase I
Measurement: Ki = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.33, ALogP 3.06, HBA 7, HBD 2, PSA 106.2, QED 0.69
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
InChIKey: YXOLAZRVSSWPPT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 2927.18 nM (pChEMBL 5.53000020980835)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.46
Compound (SMILES): COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC
InChIKey: RPMBYDYUVKEZJA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist potency against carbachol induced inhibition of electrically stimulated guinea pig atria Muscarinic acetylcholine receptor
Measurement: Kd = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 582.92, ALogP 7.22, HBA 6, HBD 4, PSA 66.58, QED 0.08
Compound (SMILES): CC(=O)NCc1cc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc2o1
InChIKey: IPBIOLGWJQNSAU-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Ability to displace [3H]oxytocin from human OT receptor (hOT)
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 447.49, ALogP 3.83, HBA 5, HBD 1, PSA 92.09, QED 0.66
Compound (SMILES): CCCCS(=O)(=O)N[C@H](CCC(=O)O)C(=O)N1CCC(CCCC2CCNCC2)CC1
InChIKey: BUZQWLPEIIBEPQ-HXUWFJFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [125I]- Fg binding to fibrinogen receptor of activated human platelets
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 459.65, ALogP 2.35, HBA 5, HBD 3, PSA 115.81, QED 0.39
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](CCC(=O)N1CCC(CCCC2CCNCC2)CC1)C(=O)O
InChIKey: FNVLVSIGVPOVTJ-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [125I]- Fg binding to fibrinogen receptor of activated human platelets
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 459.65, ALogP 2.35, HBA 5, HBD 3, PSA 115.81, QED 0.39
Compound (SMILES): O=C(O)CCCC(=O)N1CCC(CCCC2CCNCC2)CC1
InChIKey: VHTMQJOHFQLUOV-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [125I]- Fg binding to fibrinogen receptor of activated human platelets
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 324.47, ALogP 2.65, HBA 3, HBD 2, PSA 69.64, QED 0.72
Compound (SMILES): CC(=O)N1CCN(Cc2cc3cc(C(=O)N4CCC(N5C(=O)OCc6ccccc65)CC4)ccc3o2)CC1
InChIKey: VYBTWAHKQIMKCQ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Ability to displace [3H]oxytocin from human OT receptor (hOT)
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 516.6, ALogP 3.86, HBA 6, HBD 0, PSA 86.54, QED 0.52
Compound (SMILES): CCOC(=O)CCNCC(O)COc1cccc(C)c1
InChIKey: WRBCAUAQHYZFHN-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro ability to block beta-1 adrenergic receptor in guinea pig right atria.
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 281.35, ALogP 1.28, HBA 5, HBD 2, PSA 67.79, QED 0.53
Compound (SMILES): CCOC(=O)CCNCC(O)COc1ccccc1C
InChIKey: NWWUPEBIDWICHJ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro ability to block beta-1 adrenergic receptor in guinea pig right atria.
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 281.35, ALogP 1.28, HBA 5, HBD 2, PSA 67.79, QED 0.53
Compound (SMILES): CCCCCNC(=O)c1cccc(S(=O)(=O)Nc2ncc(Br)nc2OC)c1-c1ccccc1
InChIKey: RXJDSCNRKBPJDE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro binding was measured by the displacement of [125I]ET1 from membranes prepared from MEL cells transfected with cloned human ETA receptors
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 533.45, ALogP 4.64, HBA 6, HBD 2, PSA 110.28, QED 0.37
Compound (SMILES): CNC(=O)c1cccc(S(=O)(=O)Nc2ncc(Br)nc2OC)c1-c1ccccc1
InChIKey: JYFKMUUBEICGRX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro binding was measured by the displacement of [125I]ET1 from membranes prepared from MEL cells transfected with cloned human ETA receptors
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 477.34, ALogP 3.08, HBA 6, HBD 2, PSA 110.28, QED 0.56
Compound (SMILES): CCOC(=O)CNCC(O)COc1ccccc1
InChIKey: XOYWQZKFQNOFDJ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro ability to block beta-1 adrenergic receptor in guinea pig right atria.
Measurement: Kd = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 253.3, ALogP 0.58, HBA 5, HBD 2, PSA 67.79, QED 0.66
Compound (SMILES): COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3ccc(O)nc3c2)cc1
InChIKey: FGRRSMOVWCCRRC-MVSFAKPFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified recombinant human renin
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 528.65, ALogP 5.6, HBA 7, HBD 2, PSA 82.07, QED 0.23
Compound (SMILES): COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2cc(OC)c3ccccc3c2OC)cn1
InChIKey: YNZOWKPPAKUTGP-ZUKKLESISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified recombinant human renin
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 572.7, ALogP 5.91, HBA 8, HBD 1, PSA 80.3, QED 0.19
Compound (SMILES): CC(=O)N[C@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
InChIKey: QOXMLUHTRMYNKF-FRXPANAUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required for in vitro inhibitory activity against HIV-1 protease
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 587.72, ALogP 3.48, HBA 6, HBD 4, PSA 133.83, QED 0.23
Compound (SMILES): O=C(Cn1ccccc1=O)NCc1cc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc2o1
InChIKey: KOBCZGPKJLCMDK-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Ability to displace [3H]oxytocin from human OT receptor (hOT)
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 540.58, ALogP 3.67, HBA 7, HBD 1, PSA 114.09, QED 0.4
Compound (SMILES): CCCCS(=O)(=O)N[C@H](CCC(=O)N1CCC(CCCC2CCNCC2)CC1)C(=O)O
InChIKey: FNVLVSIGVPOVTJ-HXUWFJFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [125I]- Fg binding to fibrinogen receptor of activated human platelets
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 459.65, ALogP 2.35, HBA 5, HBD 3, PSA 115.81, QED 0.39
Compound (SMILES): c1ccc2c(CC3=NCCN3)cccc2c1
InChIKey: CNIIGCLFLJGOGP-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [125I]PIC from human imidazoline receptor 1 in human platelets analyzed under norepinephrine mask of alpha 2AR
Measurement: Ki = 121.62 nM (pChEMBL 6.920000076293945)
Descriptors: MW 210.28, ALogP 2.38, HBA 2, HBD 1, PSA 24.39, QED 0.81
Compound (SMILES): O=S(=O)(NCc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3ccccc3c2)cc1)c1ccccc1
InChIKey: LISUBEHLPYMJLG-WDYNHAJCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against purified recombinant human renin
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 486.64, ALogP 4.98, HBA 4, HBD 2, PSA 67.43, QED 0.37
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)c2ccccc2C1=O
InChIKey: WDAXQFXYXWPELC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Ability to dissociate radioligand [3H]NMS from muscarinic acetylcholine receptor M2 of porcine heart
Measurement: EC50 = 1438.8 nM (pChEMBL 5.840000152587891)
Descriptors: MW 548.73, ALogP 4.07, HBA 4, HBD 0, PSA 74.76, QED 0.19
Compound (SMILES): COc1nc(Br)cnc1NS(=O)(=O)c1ccccc1-c1ccccc1
InChIKey: BOJJKQYBPRXVFI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro binding was measured by the displacement of [125I]ET1 from membranes prepared from MEL cells transfected with cloned human ETA receptors
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 420.29, ALogP 3.72, HBA 5, HBD 1, PSA 81.18, QED 0.68
Compound (SMILES): CCOC(=O)c1cccc(NCC(O)COc2ccccc2C)c1
InChIKey: MYBNXJOUQGLEII-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro ability to block beta-1 adrenergic receptor in guinea pig right atria.
Measurement: Kd = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 329.4, ALogP 3.02, HBA 5, HBD 2, PSA 67.79, QED 0.73
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1c2ccccc2C(=O)NC1c1ccccc1)CCCN1c2ccccc2C(=O)NC1c1ccccc1
InChIKey: UHJYENFJYMCEKQ-UHFFFAOYSA-P
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Ability to dissociate radioligand [3H]NMS from muscarinic acetylcholine receptor M2 of porcine heart
Measurement: EC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 702.99, ALogP 7.38, HBA 4, HBD 2, PSA 64.68, QED 0.09
Compound (SMILES): COc1ccc(Cc2cccc(-c3c(O)c4ccc(Cl)cc4[nH]c3=O)c2)cc1
InChIKey: ITPRBCDKYPSWNW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of the binding of [3H]L-689,560 ([3H]-4) to the strychnine-insensitive glycine site on rat brain membranes
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 391.85, ALogP 5.15, HBA 3, HBD 2, PSA 62.32, QED 0.51
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br
InChIKey: ODZBBRURCPAEIQ-PIXDULNESA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Binding affinity towards HSV-1 thymidine kinase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 333.14, ALogP -0.46, HBA 6, HBD 3, PSA 104.55, QED 0.69
Compound (SMILES): COc1nc(Br)cnc1NS(=O)(=O)c1ccccc1-c1ccc(CC(C)C)cc1
InChIKey: MGBBQRGEPMWHTQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro binding was measured by the displacement of [125I]ET1 from membranes prepared from MEL cells transfected with cloned human ETA receptors
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 476.4, ALogP 4.91, HBA 5, HBD 1, PSA 81.18, QED 0.52
Compound (SMILES): c1ccc(Cn2cnc3ccc(Nc4ncnc5ccccc45)cc32)cc1
InChIKey: QGFNHEXCTWPTLL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06494
Assay: Inhibition of rat Receptor protein-tyrosine kinase erbB2
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 351.41, ALogP 4.77, HBA 5, HBD 1, PSA 55.63, QED 0.51
Compound (SMILES): c1ccc(COCCCOc2ccc([C@H]3CCNC[C@@H]3OCc3ccc4ccccc4c3)cc2)nc1
InChIKey: LJTFACNUGJTSNY-JSOSNVBQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against purified recombinant human renin
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 482.62, ALogP 5.88, HBA 5, HBD 1, PSA 52.61, QED 0.27
Compound (SMILES): Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1
InChIKey: WYWIFABBXFUGLM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity towards Alpha-1A adrenergic receptor in rat submaxillary glands
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 260.38, ALogP 2.85, HBA 3, HBD 2, PSA 44.62, QED 0.86
Compound (SMILES): COc1ccc(CO[C@H]2CNCC[C@@H]2c2ccc(Cl)cc2)cc1
InChIKey: BIPGSFPDFZLUIK-MOPGFXCFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against purified recombinant human renin
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 331.84, ALogP 4.01, HBA 3, HBD 1, PSA 30.49, QED 0.9
Compound (SMILES): O=[N+]([O-])c1ccc(F)cc1F
InChIKey: RJXOVESYJFXCGI-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 159.09, ALogP 1.87, HBA 2, HBD 0, PSA 43.14, QED 0.46
Compound (SMILES): Oc1nc2cc(Cl)ccc2c(O)c1-c1cccc(Cc2ccccc2)c1
InChIKey: TXJNBHVQPGOFGA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of the binding of [3H]L-689,560 ([3H]-4) to the strychnine-insensitive glycine site on rat brain membranes
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 361.83, ALogP 5.56, HBA 3, HBD 2, PSA 53.35, QED 0.5
Compound (SMILES): COc1ccc(CSCC(NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)cc1
InChIKey: QKAFVKIVSGVOPT-LSLKUGRBSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition constant of compound against binding of Yeast Glyoxalase I
Measurement: Ki = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 427.48, ALogP -0.19, HBA 7, HBD 5, PSA 168.05, QED 0.29
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Br
InChIKey: BFCRRLMMHNLSCP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition constant of compound against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 339.19, ALogP 2.01, HBA 6, HBD 2, PSA 96.28, QED 0.88
Compound (SMILES): COCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
InChIKey: WSWJIZXMAUYHOE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 334.38, ALogP 1.27, HBA 8, HBD 2, PSA 114.74, QED 0.69
Compound (SMILES): COCCOc1ccc(Cc2cnc(N)nc2N)cc1OCCOC
InChIKey: LMMYDNOLGSNIBJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 348.4, ALogP 1.28, HBA 8, HBD 2, PSA 114.74, QED 0.62
Compound (SMILES): Cc1cc(O)ccc1-c1cc2ccc(O)cc2s1
InChIKey: MEZBNKOGRFVYOF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human recombinant Estrogen receptor beta.
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 256.33, ALogP 4.29, HBA 3, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): COc1nc(Br)cnc1NS(=O)(=O)c1cccc(C(N)=O)c1-c1ccccc1
InChIKey: JGSZTZRKVIBCSK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro binding was measured by the displacement of [125I]ET1 from membranes prepared from MEL cells transfected with cloned human ETA receptors
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 463.31, ALogP 2.81, HBA 6, HBD 2, PSA 124.27, QED 0.58
Compound (SMILES): O=C(CN1CCCC1=O)NCc1cc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc2o1
InChIKey: JGGSFUALRHSQNG-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Ability to displace [3H]oxytocin from human OT receptor (hOT)
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 530.58, ALogP 3.43, HBA 6, HBD 1, PSA 112.4, QED 0.52
Compound (SMILES): CCCCCCCOc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: CIFOWUCVXDSKSU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 314.43, ALogP 3.58, HBA 5, HBD 2, PSA 87.05, QED 0.69
Compound (SMILES): CC1CC(=O)N(CCC[N+](C)(C)CCCCCCC[N+](C)(C)CCCN2C(=O)CC(C)C2=O)C1=O
InChIKey: HDSFEZNHZZFGJU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Ability to dissociate radioligand [3H]NMS from muscarinic acetylcholine receptor M2 of porcine heart
Measurement: EC50 = 31988.95 nM (pChEMBL 4.5)
Descriptors: MW 494.72, ALogP 2.66, HBA 4, HBD 0, PSA 74.76, QED 0.19
Compound (SMILES): COc1ccc(COC2CNCCC2c2ccc(Cl)cc2)cc1
InChIKey: BIPGSFPDFZLUIK-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against purified recombinant human renin
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 331.84, ALogP 4.01, HBA 3, HBD 1, PSA 30.49, QED 0.9
Compound (SMILES): NCC(O)COc1cccc2ccccc12
InChIKey: ZFMCITCRZXLMDJ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro ability to block beta-1 adrenergic receptor in guinea pig right atria.
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 217.27, ALogP 1.54, HBA 3, HBD 2, PSA 55.48, QED 0.82
Compound (SMILES): O[C@H]1CNC[C@H](OCc2ccc3ccccc3c2)[C@H]1c1ccc(OCCCOCc2ccccc2)cc1
InChIKey: WQXFNPSHIWXABP-CPCREDONSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified recombinant human renin
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 497.64, ALogP 5.46, HBA 5, HBD 2, PSA 59.95, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(C)(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)O
InChIKey: FPBJOZMOCINLDR-LEWJYISDSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity against ETA receptor in porcine aortic smooth muscle membrane
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 486.61, ALogP 2.75, HBA 4, HBD 5, PSA 140.39, QED 0.31
Compound (SMILES): Cc1ccc(CSCC(NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)cc1
InChIKey: OFBCYWMWPRZPQF-LSLKUGRBSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition constant of compound against binding of Yeast Glyoxalase I
Measurement: Ki = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 411.48, ALogP 0.11, HBA 6, HBD 5, PSA 158.82, QED 0.32