lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCNc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3cc(F)cc(F)c3)ccc2o1
InChIKey: OTUMGFPSEMHVSK-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vivo inhibitory activity against human Heparanase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 569.52, ALogP 6, HBA 7, HBD 2, PSA 121.97, QED 0.17
Compound (SMILES): c1ccc(OCCCc2c[nH]cn2)cc1
InChIKey: DOOCQHQHBHNOGX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Inhibition of [125I]iodoproxyfan from rat histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 202.26, ALogP 2.42, HBA 2, HBD 1, PSA 37.91, QED 0.76
Compound (SMILES): CNc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3ccccc3)ccc2o1
InChIKey: FEKVGWVOWVIKRL-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vivo inhibitory activity against human Heparanase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.49, ALogP 5.7, HBA 6, HBD 2, PSA 112.74, QED 0.3
Compound (SMILES): FC(F)(F)c1cccc(SCCc2c[nH]cn2)c1
InChIKey: JAEBJUDIVGJYFZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro inhibitory activity against histamine H3 receptor using [3H]histamine as radioligand from rat cerebral cortex synaptosomes
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 272.3, ALogP 3.76, HBA 2, HBD 1, PSA 28.68, QED 0.86
Compound (SMILES): CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CCC(C)[C@H](OC(C)=O)[C@@H](C)Cc3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2
InChIKey: QLXYLIUKJHHXQH-VPWPSGNNSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of juvenile male rat liver microsomal squalene synthase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 694.77, ALogP 3.19, HBA 11, HBD 5, PSA 223.42, QED 0.14
Compound (SMILES): COc1ccccc1CC[C@H](CP(=O)(O)CCCCN1C(=O)c2ccccc2C1=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
InChIKey: PPRNBKQKXZPFHI-JOMNFKBKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of collagenase-1 (MMP-1).
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 661.74, ALogP 5.76, HBA 6, HBD 3, PSA 142.11, QED 0.09
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCCNc2ccccn2)=CCc2ccccc21
InChIKey: HXARURWAKJJNNF-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of vitronectin from Human integrin alphaV-beta3
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 407.51, ALogP 3.91, HBA 4, HBD 3, PSA 91.32, QED 0.41
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CC[C@H]2OCC[C@@H]12
InChIKey: BXHKUQJOWIKKIH-LNDVOCBLSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 555.76, ALogP 4.05, HBA 6, HBD 3, PSA 100.13, QED 0.45
Compound (SMILES): CC(C)c1cc(/C=C2\SC(=O)NC2=O)cc(C(C)C)c1O
InChIKey: PJHWHESCEXNAHD-QPEQYQDCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in intact rat basophilic leukemia cells stimulated with the calcium ionophore A-23187
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 305.4, ALogP 3.96, HBA 4, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)CCC(=O)Nc1ccccc1)C(=O)Nc1ccccc1
InChIKey: VXEAQOOPZOMMSG-UHSQPCAPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of collagenase-1 (MMP-1).
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 577.66, ALogP 5.7, HBA 4, HBD 4, PSA 124.6, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@@H](CC1CCCCC1)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: MFAFAEJTFBGXMU-SJWYQIPUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro for inhibitory activity against human renin
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 752.96, ALogP 2.97, HBA 10, HBD 7, PSA 226.76, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@@H](CC1CCCCC1)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccnc1
InChIKey: QFLMAWWUGVKQOP-KZLGYGLBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro for inhibitory activity against human renin
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 722.93, ALogP 3.69, HBA 8, HBD 6, PSA 187.85, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: ROYKKXNENWERFL-ZJEVERBASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro for inhibitory activity against human renin
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 766.98, ALogP 3.36, HBA 10, HBD 7, PSA 226.76, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: IJCHNOXSWVSDOP-WITQEOTBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro for inhibitory activity against human renin
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 753.99, ALogP 4, HBA 10, HBD 7, PSA 217.89, QED 0.11
Compound (SMILES): CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CCC(C)C[C@@H](C)Cc3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2
InChIKey: BFUDPJYARCDXIH-LQESXMAWSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of juvenile male rat liver microsomal squalene synthase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 636.74, ALogP 3.65, HBA 9, HBD 5, PSA 197.12, QED 0.16
Compound (SMILES): Oc1cc(C2CCNCC2)sn1
InChIKey: WUINUICOEAZPLK-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]muscimol from GABAA alpha-1-beta-3-gamma-2S in rat brain membrane
Measurement: Ki = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 184.26, ALogP 1.32, HBA 4, HBD 2, PSA 45.15, QED 0.69
Compound (SMILES): COc1cccc2c1N1CCN(C)C[C@@H]1c1ccccc1C2
InChIKey: GZXNMNCAWGIAAW-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The binding affinity at the Dopamine receptor D2 determined using [3H]spiperone
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 294.4, ALogP 3.09, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): C/C(=C1/SC(NC#N)=NC1=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: LKBAFEZJUPGYBI-WJDWOHSUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in intact rat basophilic leukemia cells stimulated with the calcium ionophore A-23187
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 371.51, ALogP 4.42, HBA 5, HBD 2, PSA 85.48, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)CCCCNC(=O)[C@H]1CCCN1C(=O)c1ccccc1)C(=O)Nc1ccccc1
InChIKey: DTQSORRPTAWCFK-VXMNRCMCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of collagenase-1 (MMP-1).
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 702.83, ALogP 5.88, HBA 5, HBD 4, PSA 144.91, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)CCCCNC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)Nc1ccccc1
InChIKey: DTQSORRPTAWCFK-SMXONETASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of collagenase-1 (MMP-1).
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 702.83, ALogP 5.88, HBA 5, HBD 4, PSA 144.91, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCC(NC(=O)OC(C)(C)C)CC1)C(=O)NCc1cnc(C)nc1N
InChIKey: SRTQIVBOFPIILO-XWLYGYOUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro for inhibitory activity against human renin
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 893.14, ALogP 3.54, HBA 11, HBD 8, PSA 259.1, QED 0.1
Compound (SMILES): C/C(=C\[C@@H](C)Cc1ccccc1)CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O
InChIKey: KOZPGJFIEVANMC-XAVZSHPRSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of juvenile male rat liver microsomal squalene synthase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 480.47, ALogP 0.16, HBA 8, HBD 6, PSA 191.05, QED 0.26
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NC3CCCCC3)nc21
InChIKey: SPPVVBKDFLCZFT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.31, ALogP 5.05, HBA 5, HBD 1, PSA 59.81, QED 0.67
Compound (SMILES): CCCCCCCCCCCCCCCCCCN.Cl
InChIKey: RNYJXPUAFDFIQJ-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Concentration required against dynamin-1 GTPase activity of sheep brain.
Measurement: IC50 = 31070 nM (pChEMBL 4.510000228881836)
Descriptors: MW 269.52, ALogP 6.21, HBA 1, HBD 1, PSA 26.02, QED 0.33
Compound (SMILES): Br.CCCCCCCCCCCCCCCCCCN
InChIKey: YHIXOVNFGQWPFW-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Concentration required against dynamin-1 GTPase activity of sheep brain.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.52, ALogP 6.21, HBA 1, HBD 1, PSA 26.02, QED 0.33
Compound (SMILES): CCCCCCCCCCCC[N+](C)(C)C.[Br-]
InChIKey: XJWSAJYUBXQQDR-UHFFFAOYSA-M
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Concentration required against dynamin-1 GTPase activity of sheep brain.
Measurement: IC50 = 16320 nM (pChEMBL 4.789999961853027)
Descriptors: MW 228.44, ALogP 4.61, HBA 0, HBD 0, PSA 0, QED 0.36
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCNc2ccccn2)=CCc2ccccc21
InChIKey: LTTIHWWYCLBIKC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta3 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 393.49, ALogP 3.52, HBA 4, HBD 3, PSA 91.32, QED 0.45
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2CCC[C@H]21
InChIKey: LUICRMGYHPZLQE-XUSCARPCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 555.76, ALogP 4.05, HBA 6, HBD 3, PSA 100.13, QED 0.45
Compound (SMILES): Oc1cc(C2CCNCC2)no1
InChIKey: TZNZXQTWTDSGLY-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Inhibition of Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 168.2, ALogP 0.85, HBA 4, HBD 2, PSA 58.29, QED 0.65
Compound (SMILES): CN(O)C1=NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1
InChIKey: RZASQSVWWQRSFT-UVTDQMKNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in intact rat basophilic leukemia cells stimulated with the calcium ionophore A-23187
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 362.5, ALogP 4.28, HBA 5, HBD 2, PSA 73.13, QED 0.58
Compound (SMILES): COC(=O)CCP(=O)(O)C[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
InChIKey: WRARKZOMOGNDCB-VWNXMTODSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of collagenase-1 (MMP-1).
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 516.58, ALogP 4.24, HBA 5, HBD 3, PSA 121.8, QED 0.26
Compound (SMILES): COc1cc(CCCCc2ccccc2)ccc1CCN
InChIKey: OPIZIKOWMQZFRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 283.42, ALogP 3.76, HBA 2, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CS(=O)(=O)CC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: HCHGOFLDYWGIJR-PMKJXMQSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro for inhibitory activity against human renin
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 816.03, ALogP 2.84, HBA 12, HBD 6, PSA 248.87, QED 0.11
Compound (SMILES): COc1ccc(-c2nc3cc(-c4cc(F)cc(F)c4)ccc3o2)cc1N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIKey: RITWDJLFSHWLCS-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vivo inhibitory activity against human Heparanase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 526.45, ALogP 5.95, HBA 6, HBD 1, PSA 109.94, QED 0.28
Compound (SMILES): FC(F)(F)c1cccc(OCCCc2c[nH]cn2)c1
InChIKey: KHZVRUPVXVUMTK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro inhibitory activity against histamine H3 receptor using [3H]histamine as radioligand from rat cerebral cortex synaptosomes
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 270.25, ALogP 3.44, HBA 2, HBD 1, PSA 37.91, QED 0.85
Compound (SMILES): COc1cc(/C=C/c2cc(O)cc(O)c2)ccc1O
InChIKey: ANNNBEZJTNCXHY-NSCUHMNNSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of recombinant N-terminal hexa-histidine tagged TTR V30M mutant (unknown origin) expressed in Escherichia coli assessed as acid mediated amyloid-like fibril formation by measuring turbidity incubated for 1 week at 310K in presence of sodium acetate by absorbance based assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 258.27, ALogP 2.98, HBA 4, HBD 3, PSA 69.92, QED 0.74
Compound (SMILES): CCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]
InChIKey: CEYYIKYYFSTQRU-UHFFFAOYSA-M
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Concentration required against dynamin-1 GTPase activity of sheep brain.
Measurement: IC50 = 9680 nM (pChEMBL 5.010000228881836)
Descriptors: MW 256.5, ALogP 5.39, HBA 0, HBD 0, PSA 0, QED 0.31
Compound (SMILES): CC(C#CCN1CCCC1)N(C)C(N)=O
InChIKey: PKIKRSRZKIONLK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Dissociation constant for complex with muscarinic acetylcholine receptor M3 of guinea pig ileum
Measurement: Kd = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 209.29, ALogP 0.48, HBA 2, HBD 1, PSA 49.57, QED 0.67
Compound (SMILES): CN(CC#CCN1CCCC1)C(N)=O
InChIKey: NSYYEAWIQXWYBA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Muscarinic acetylcholine receptor M3 agonistic/antagonistic activity in guinea pig ileum
Measurement: EC50 = 44900 nM (pChEMBL 4.349999904632568)
Descriptors: MW 195.27, ALogP 0.1, HBA 2, HBD 1, PSA 49.57, QED 0.64
Compound (SMILES): CC(C)NC(=O)c1cc(/C=C/c2ccc(Cl)c(F)c2)ccc1-c1ccc(Cl)cc1
InChIKey: JNMDWHHKISZDEC-ONEGZZNKSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Displacement of [125I]- ChTX from human T cell voltage-gated potassium channel subunit Kv1.3
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 428.33, ALogP 7.11, HBA 1, HBD 1, PSA 29.1, QED 0.43
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C[C@@H]1C
InChIKey: XNUNIHJOMFCFRQ-LIRRHRJNSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 [0.3 nM (Kd=0.35 nM)] from dopamine receptor D1 in bovine striatal membranes
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 387.91, ALogP 3.57, HBA 4, HBD 2, PSA 67.59, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)CSCC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: NBHPPUJYQFRWKJ-LXWVMJOTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro for inhibitory activity against human renin
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 800.08, ALogP 4.51, HBA 11, HBD 6, PSA 214.73, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: KICXJEMGCUTKSB-UNPUSGQVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro for inhibitory activity against human renin
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 751.97, ALogP 4.21, HBA 10, HBD 6, PSA 214.73, QED 0.12
Compound (SMILES): CN(C)CCOc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3ccccc3)ccc2o1
InChIKey: FNNIXABPACGYHW-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vivo inhibitory activity against human Heparanase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 547.57, ALogP 5.6, HBA 7, HBD 1, PSA 113.18, QED 0.25
Compound (SMILES): CC(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)C[C@@H](C)Cc1ccccc1
InChIKey: YSPQYZZRCWDCFH-NJDWVDBESA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of juvenile male rat liver microsomal squalene synthase
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 482.48, ALogP 0.24, HBA 8, HBD 6, PSA 191.05, QED 0.27
Compound (SMILES): COc1ccc(-c2ccccc2)cc1CCN
InChIKey: MMNYANAUZJAHNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand
Measurement: Ki = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 227.31, ALogP 2.86, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: IJCHNOXSWVSDOP-IRODVYFGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro for inhibitory activity against human renin
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 753.99, ALogP 4, HBA 10, HBD 7, PSA 217.89, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCC(C(=O)O)CC1)C(=O)NCc1cnc(C)nc1N
InChIKey: STIKABWSDUATPK-YQRBTOPUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro for inhibitory activity against human renin
Measurement: IC50 = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 822.02, ALogP 2.34, HBA 10, HBD 8, PSA 258.07, QED 0.1
Compound (SMILES): COc1cc(CCCc2ccccc2)ccc1CCN
InChIKey: BUKRCGJRPKMYNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 269.39, ALogP 3.37, HBA 2, HBD 1, PSA 35.25, QED 0.84
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)Oc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)O)C(C)C)cc1
InChIKey: NLDJQPKVAQFJDH-RKIOUCSHSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Dissociation constant for [125 I] Ang binding to type 1 Angiotensin II receptor of bovine adrenocortical membranes
Measurement: Kd = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 1276.64
Compound (SMILES): CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)O)C(C)C)C(C)C
InChIKey: MTDRKDCLBGEJNQ-ZGDPRPALSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Dissociation constant for [125 I] Ang binding to type 1 Angiotensin II receptor of bovine adrenocortical membranes
Measurement: Kd = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 1038.22
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)Oc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)O)C(C)C)cc1
InChIKey: WXGWAOQHVDSCOS-YZFAQSRRSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Dissociation constant for [125 I] Ang binding to type 1 Angiotensin II receptor of bovine adrenocortical membranes
Measurement: Kd = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 1226.58
Compound (SMILES): COc1cc(CCCC2CCCCC2)ccc1CCN
InChIKey: LHLIQTFLFFGKTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand
Measurement: Ki = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 275.44, ALogP 4.1, HBA 2, HBD 1, PSA 35.25, QED 0.81
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCC=C(C)C
InChIKey: UIVOXNYELUNDQO-QSEAXJEQSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by measuring its ability to displace [125I]ET1 from prolactin secreting rat pituitary cells(MMQ)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 486.65, ALogP 5.06, HBA 5, HBD 1, PSA 79.31, QED 0.39
Compound (SMILES): CCCCCCCCCCCCCC[N+](C)(C)CCC.[Br-]
InChIKey: JATGOTROSARUQG-UHFFFAOYSA-M
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Concentration required against dynamin-1 GTPase activity of sheep brain.
Measurement: IC50 = 8850 nM (pChEMBL 5.050000190734863)
Descriptors: MW 284.55, ALogP 6.17, HBA 0, HBD 0, PSA 0, QED 0.25
Compound (SMILES): FC(F)(F)c1cc(OCCCc2c[nH]cn2)cc(C(F)(F)F)c1
InChIKey: DFJKWRRWRYTYFG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro inhibitory activity against histamine H3 receptor using [3H]histamine as radioligand from rat cerebral cortex synaptosomes
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 338.25, ALogP 4.46, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): Cc1cccc(OCCCc2c[nH]cn2)c1
InChIKey: CHCJLJUAXBICQQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro inhibitory activity against histamine H3 receptor using [3H]histamine as radioligand from rat cerebral cortex synaptosomes
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 216.28, ALogP 2.73, HBA 2, HBD 1, PSA 37.91, QED 0.78
Compound (SMILES): O=c1c(-c2ccc(O)cc2)nnc2n(Cc3ccccc3)c3ccccc3n12
InChIKey: JYELSORFHCQDSM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from adenosine A1 receptors was determined in bovine cortical membranes
Measurement: Ki = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 368.4, ALogP 3.47, HBA 6, HBD 1, PSA 72.42, QED 0.53
Compound (SMILES): COc1c(C(=O)N[C@H]2CN(Cc3ccccc3)C[C@@H]2C)cc(Br)c2ccccc12
InChIKey: ZLQMLDGHTKCIRQ-AOMKIAJQSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 [0.3 nM (Kd=0.35 nM)] from dopamine receptor D1 in bovine striatal membranes
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 453.38, ALogP 4.86, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCc3ccccc3)nc21
InChIKey: GCVONYYXPDJZOE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 411.29, ALogP 4.91, HBA 5, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): COc1ccc(C#CCCCc2ccccc2)cc1CCN
InChIKey: HUDCDJZZEMXOSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 293.41, ALogP 3.57, HBA 2, HBD 1, PSA 35.25, QED 0.65
Compound (SMILES): CCCCCCCCCCCCCC[N+](C)(C)CCCC.[Br-]
InChIKey: FIVKARJFIQMLMB-UHFFFAOYSA-M
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Concentration required against dynamin-1 GTPase activity of sheep brain.
Measurement: IC50 = 8020 nM (pChEMBL 5.099999904632568)
Descriptors: MW 298.58, ALogP 6.56, HBA 0, HBD 0, PSA 0, QED 0.22
Compound (SMILES): CCCCCCCCCCCCCC[N+](C)(C)CCO.[Br-]
InChIKey: MMLQBVOCVBSUPY-UHFFFAOYSA-M
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Concentration required against dynamin-1 GTPase activity of sheep brain.
Measurement: IC50 = 9360 nM (pChEMBL 5.03000020980835)
Descriptors: MW 286.52, ALogP 4.76, HBA 1, HBD 1, PSA 20.23, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Br-]
InChIKey: CSNHNGDROQRZKT-UHFFFAOYSA-M
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Concentration required against dynamin-1 GTPase activity of sheep brain.
Measurement: IC50 = 19610 nM (pChEMBL 4.710000038146973)
Descriptors: MW 332.6, ALogP 6.96, HBA 0, HBD 0, PSA 0, QED 0.24
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: FKZWZKJTYJYJHQ-BAYAHZKWSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Dissociation constant for [125 I] Ang binding to type 1 Angiotensin II receptor of bovine adrenocortical membranes
Measurement: Kd = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 989.14, ALogP -1.12, HBA 12, HBD 12, PSA 365.75, QED 0.02
Compound (SMILES): O=c1c(-c2ccccc2)nnc2n(Cc3ccccc3)c3ccccc3n12
InChIKey: UPGOQMMSMGYTMO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.4, ALogP 3.76, HBA 5, HBD 0, PSA 52.19, QED 0.5
Compound (SMILES): COc1c(C(=O)N[C@H]2CN(Cc3ccccc3)C[C@H]2C)cc(Br)c2ccccc12
InChIKey: ZLQMLDGHTKCIRQ-ZHRRBRCNSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 [0.3 nM (Kd=0.35 nM)] from dopamine receptor D1 in bovine striatal membranes
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 453.38, ALogP 4.86, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): CN1C(NC#N)=NC(=O)/C1=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: DCLZTNVOIJVMEC-GDNBJRDFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in intact rat basophilic leukemia cells stimulated with the calcium ionophore A-23187
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 354.45, ALogP 3.23, HBA 5, HBD 2, PSA 88.72, QED 0.46
Compound (SMILES): CCOC(=O)C1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CC(=O)N[C@H](C(=O)NCc2cnc(C)nc2N)[C@@H](C)CC)CC1
InChIKey: OJSJJFYMVWKMPG-KUCMJJRQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro for inhibitory activity against human renin
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 850.07, ALogP 2.82, HBA 11, HBD 7, PSA 247.07, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)NCc1cnc(C)nc1N
InChIKey: MTFKYPBHBWGHHE-JPBNRJMQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro for inhibitory activity against human renin
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 779.98, ALogP 1.88, HBA 10, HBD 7, PSA 230, QED 0.11
Compound (SMILES): CNc1cc(OC)c(C(=O)N[C@H]2CN(Cc3ccccc3)C[C@H]2C)cc1Cl
InChIKey: DCJWAUUNGWWIFD-KUHUBIRLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 [0.3 nM (Kd=0.35 nM)] from dopamine receptor D1 in bovine striatal membranes
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 387.91, ALogP 3.64, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: BVPWJMCABCPUQY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 373.88, ALogP 3.33, HBA 4, HBD 2, PSA 67.59, QED 0.79
Compound (SMILES): N=C(N)c1ccc2oc(C(=O)N3CCN(C(=O)CO[C@H]4CCC[C@@H](OCC(=O)N5CCN(C(=O)c6cc7cc(C(=N)N)ccc7o6)CC5)CCC4)CC3)cc2c1
InChIKey: RRBKNHHBEVRVIE-RNPORBBMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 768.87, ALogP 3.14, HBA 10, HBD 4, PSA 225.72, QED 0.14
Compound (SMILES): N=C(N)c1ccc2oc(C(=O)N3CCN(C(=O)COc4ccccc4OCC(=O)N4CCN(C(=O)c5cc6cc(C(=N)N)ccc6o5)CC4)CC3)cc2c1
InChIKey: AZEBDSIKGXLILJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 734.77, ALogP 2.47, HBA 10, HBD 4, PSA 225.72, QED 0.12
Compound (SMILES): N=C(N)c1ccc2oc(C(=O)N3CCN(C(=O)COc4ccc(OCC(=O)N5CCN(C(=O)c6cc7cc(C(=N)N)ccc7o6)CC5)cc4)CC3)cc2c1
InChIKey: XBLJTWKIPZEWCV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 734.77, ALogP 2.47, HBA 10, HBD 4, PSA 225.72, QED 0.12
Compound (SMILES): CN1N=C2CCN(C(=O)[C@@H](COCc3ccc(F)c(F)c3)NC(=O)C(C)(C)N)CC2(Cc2ccccc2)C1=O
InChIKey: LNGBRCMHOMMAIO-WZOMIXFGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro binding affinity against human type 1a growth hormone secretagogue receptor (hGHS-R1a), using [125I]ghrelin as radioligand.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 541.6, ALogP 1.99, HBA 6, HBD 2, PSA 117.33, QED 0.5
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccc(F)c(F)c1)C(=O)N1CCC2=NN(C(C)(C)C)C(=O)C2(Cc2ccccc2)C1
InChIKey: HOIUDRXSGSZSMJ-LZDHLTRGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro binding affinity against human type 1a growth hormone secretagogue receptor (hGHS-R1a), using [125I]ghrelin as radioligand.
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 583.68, ALogP 3.16, HBA 6, HBD 2, PSA 117.33, QED 0.47
Compound (SMILES): O=c1c(-c2ccco2)nnc2n(Cc3ccccc3)c3ccccc3n12
InChIKey: LAKWSLSTUWRCOM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.36, ALogP 3.35, HBA 6, HBD 0, PSA 65.33, QED 0.5
Compound (SMILES): C/C(=C1/SC(=S)NC1=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: XPSGQOCLQUKGOB-GDNBJRDFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in intact rat basophilic leukemia cells stimulated with the calcium ionophore A-23187
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 363.55, ALogP 4.87, HBA 4, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): C/C(=C1/SC(=O)NC1=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: HZYSIBNRDWCXBF-GDNBJRDFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in intact rat basophilic leukemia cells stimulated with the calcium ionophore A-23187
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 347.48, ALogP 4.7, HBA 4, HBD 2, PSA 66.4, QED 0.72
Compound (SMILES): CC(C)(C)c1cc(/C=C2\OC(N=C(N)N)=NC2=O)cc(C(C)(C)C)c1O.CS(=O)(=O)O
InChIKey: CTDAJAZIOZVGGY-CHHCPSLASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in intact rat basophilic leukemia cells stimulated with the calcium ionophore A-23187
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 358.44, ALogP 2.51, HBA 4, HBD 3, PSA 123.29, QED 0.4
Compound (SMILES): CC(C)(C)c1cc(/C=C2\OC(NC#N)=NC2=O)cc(C(C)(C)C)c1O
InChIKey: ABKYKICYRVEBLP-ZROIWOOFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in intact rat basophilic leukemia cells stimulated with the calcium ionophore A-23187
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 341.41, ALogP 3.31, HBA 5, HBD 2, PSA 94.71, QED 0.46
Compound (SMILES): CN1N=C2CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)C[C@@]2(Cc2ccccc2)C1=O
InChIKey: KVLLHLWBPNCVNR-SKCUWOTOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro binding affinity against human type 1a growth hormone secretagogue receptor (hGHS-R1a), using [125I]ghrelin as radioligand.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 505.62, ALogP 1.71, HBA 6, HBD 2, PSA 117.33, QED 0.54
Compound (SMILES): COc1ccccc1-c1ccc2oc(-c3ccc(OC)c(N4C(=O)c5ccc(C(=O)O)cc5C4=O)c3)nc2c1
InChIKey: ZFJHZUAZBGPPQK-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vivo inhibitory activity against human Heparanase
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 520.5, ALogP 5.68, HBA 7, HBD 1, PSA 119.17, QED 0.28
Compound (SMILES): COc1ccc(-c2ccc3oc(-c4ccc(OC)c(N5C(=O)c6ccc(C(=O)O)cc6C5=O)c4)nc3c2)cc1
InChIKey: BNFHAKWJMMOZDR-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vivo inhibitory activity against human Heparanase
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 520.5, ALogP 5.68, HBA 7, HBD 1, PSA 119.17, QED 0.28
Compound (SMILES): Oc1cccc2c1CC[C@H]1NCc3ccccc3[C@H]21
InChIKey: ZVYYLBROTSFWHI-NVXWUHKLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against Dopamine receptor D1 by using [3H]SCH-23390 as radioligand
Measurement: IC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 251.33, ALogP 2.94, HBA 2, HBD 2, PSA 32.26, QED 0.75
Compound (SMILES): CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)ncnc21
InChIKey: TUOSCZDRWRYPRS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 371.44, ALogP 2.83, HBA 8, HBD 1, PSA 97.31, QED 0.65
Compound (SMILES): CCCN(CCC)C1CCc2ccc3c(c2C1)NCC3
InChIKey: OTEIKDZGZUYQLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of the radioligand [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 272.44, ALogP 3.63, HBA 2, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC(C)(C)C=C(C)C
InChIKey: DLYRZDMZAVNVKX-FMGHJNRGSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by measuring its ability to displace [125I]ET1 from prolactin secreting rat pituitary cells(MMQ)
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 514.71, ALogP 5.7, HBA 5, HBD 1, PSA 79.31, QED 0.34
Compound (SMILES): COc1cccc(-c2ccc3oc(-c4ccc(OC)c(N5C(=O)c6ccc(C(=O)O)cc6C5=O)c4)nc3c2)c1
InChIKey: HLMMAOGFLJMZTK-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vivo inhibitory activity against human Heparanase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 520.5, ALogP 5.68, HBA 7, HBD 1, PSA 119.17, QED 0.28
Compound (SMILES): Cn1c2ccccc2n2c(=O)c(-c3ccc(O)c(O)c3)nnc12
InChIKey: FZHJXFFCKSTXAS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from adenosine A1 receptors was determined in bovine cortical membranes
Measurement: Ki = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 308.3, ALogP 1.66, HBA 7, HBD 2, PSA 92.65, QED 0.52
Compound (SMILES): CCn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccccc3)nc21
InChIKey: XZBKAAPFQAVYSN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 411.29, ALogP 5.53, HBA 5, HBD 1, PSA 59.81, QED 0.48
Compound (SMILES): Sc1nc2ccccc2s1
InChIKey: YXIWHUQXZSMYRE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 167.26, ALogP 2.59, HBA 3, HBD 1, PSA 12.89, QED 0.59
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)C(C)C
InChIKey: PGYHEFVLKOTXQB-PVEGFDORSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Dissociation constant for [125 I] Ang binding to type 1 Angiotensin II receptor of bovine adrenocortical membranes
Measurement: Kd = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 1046.2
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1cccc2ccccc12)C(=O)O)C(C)C)C(C)C
InChIKey: JEIYIKMMPAZIEJ-VCVDPVTQSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Dissociation constant for [125 I] Ang binding to type 1 Angiotensin II receptor of bovine adrenocortical membranes
Measurement: Kd = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 1096.26
Compound (SMILES): CCCCCCCCCCCCCCCCCCOc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@H]2C(=O)N[C@H](CC2=CCCC=C2)C(=O)O)C(C)C)cc1
InChIKey: KFYXYASZBFBMJE-XGTFHEKHSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Dissociation constant for [125 I] Ang binding to type 1 Angiotensin II receptor of bovine adrenocortical membranes
Measurement: Kd = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 1242.66
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCn1cccn1
InChIKey: DOMNHAGPHWGKAM-TVZXLZGTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by measuring its ability to displace [125I]ET1 from prolactin secreting rat pituitary cells(MMQ)
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 498.62, ALogP 3.6, HBA 7, HBD 1, PSA 97.13, QED 0.45
Compound (SMILES): Sc1nc2ccccc2o1
InChIKey: FLFWJIBUZQARMD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 151.19, ALogP 2.12, HBA 3, HBD 1, PSA 26.03, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2nc3ccccc3o2)cc1
InChIKey: OWRFFBWURVTRDI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 286.31, ALogP 4.03, HBA 5, HBD 0, PSA 69.17, QED 0.41
Compound (SMILES): CC(C)(C)Oc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3ccccc3)ccc2o1
InChIKey: FCFNXPYHIOKLKN-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vivo inhibitory activity against human Heparanase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.55, ALogP 6.84, HBA 6, HBD 1, PSA 109.94, QED 0.25
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1
InChIKey: ODJLBQGVINUMMR-HZXDTFASSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 404.5, ALogP 1.9, HBA 6, HBD 3, PSA 104.06, QED 0.48
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCCO)nc21
InChIKey: GOWKLVGETIDUTE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 365.22, ALogP 2.71, HBA 6, HBD 2, PSA 80.04, QED 0.74
Compound (SMILES): CCCOc1nc(N[C@@H](CO)Cc2ccccc2)c2ncn(-c3ccccc3)c2n1
InChIKey: NTRYVXHUXMWEIY-GOSISDBHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CHA binding to Adenosine A1 receptor in whole rat brain membranes
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 403.49, ALogP 3.62, HBA 7, HBD 2, PSA 85.09, QED 0.44
Compound (SMILES): COc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cn1
InChIKey: NBPINIBREWXSRV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 428.28, ALogP 4.45, HBA 7, HBD 1, PSA 81.93, QED 0.52
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccnc3)nc21
InChIKey: SJHLMHPRVRNIFW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 398.25, ALogP 4.44, HBA 6, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HVYWMOMLDIMFJA-DPAQBDIFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 > 42657.95 nM (pChEMBL 4.369999885559082)
Descriptors: MW 386.66, ALogP 7.39, HBA 1, HBD 1, PSA 20.23, QED 0.49
Compound (SMILES): CCOc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3ccccc3)ccc2o1
InChIKey: KHEWRVXZHANEOC-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vivo inhibitory activity against human Heparanase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 504.5, ALogP 6.06, HBA 6, HBD 1, PSA 109.94, QED 0.28
Compound (SMILES): CC(C)Oc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3ccccc3)ccc2o1
InChIKey: KUTYDEQHTSTMCG-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vivo inhibitory activity against human Heparanase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 518.53, ALogP 6.45, HBA 6, HBD 1, PSA 109.94, QED 0.26
Compound (SMILES): CC(=O)NCSC1OC(C)C(O)C(O)C1O
InChIKey: DSTLKPZPAMHSBO-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitory activity against alpha-L-fucosidase in bovine kidney at PH of 6.5; Mixed Inhibition type
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 251.3, ALogP -1.36, HBA 6, HBD 4, PSA 99.02, QED 0.46
Compound (SMILES): CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: QMBJSIBWORFWQT-DFXBJWIESA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 404.93, ALogP 4.75, HBA 4, HBD 0, PSA 60.44, QED 0.62
Compound (SMILES): FC(F)(F)c1cccc(CCCCc2c[nH]cn2)c1
InChIKey: BEIQLZSLCJDKHP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro inhibitory activity against histamine H3 receptor using [3H]histamine as radioligand from rat cerebral cortex synaptosomes
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 268.28, ALogP 3.99, HBA 1, HBD 1, PSA 28.68, QED 0.82
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCC1OCCCO1
InChIKey: VFGAMOVSTAXQPU-UMTXDNHDSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by measuring its ability to displace [125I]ET1 from prolactin secreting rat pituitary cells(MMQ)
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 518.65, ALogP 3.86, HBA 7, HBD 1, PSA 97.77, QED 0.42
Compound (SMILES): C/C=C\C(C)(C)C[C@H]1[C@H](C(=O)O)[C@@H](c2ccc3c(c2)OCO3)CN1CC(=O)N(CCCC)CCCC
InChIKey: GRLXMEBTWXGKTK-XNAUMBEWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by measuring its ability to displace [125I]ET1 from prolactin secreting rat pituitary cells(MMQ)
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 500.68, ALogP 5.31, HBA 5, HBD 1, PSA 79.31, QED 0.37
Compound (SMILES): COc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2o1
InChIKey: NMAWYEIRVVFKKZ-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vivo inhibitory activity against human Heparanase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 574.47, ALogP 6.57, HBA 7, HBD 1, PSA 119.17, QED 0.23
Compound (SMILES): CCOc1ccc(-c2nc3cc(-c4ccccc4)ccc3o2)cc1N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIKey: CDKPRSYWBGNLBR-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vivo inhibitory activity against human Heparanase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 504.5, ALogP 6.06, HBA 6, HBD 1, PSA 109.94, QED 0.28
Compound (SMILES): CCCOC1=Nc2c(ncn2-c2ccccc2)C2=N[C@@H](Cc3ccccc3)CN12
InChIKey: JXRGBAIKUGLKHS-SFHVURJKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CHA binding to Adenosine A1 receptor in whole rat brain membranes
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 385.47, ALogP 3.97, HBA 6, HBD 0, PSA 55.01, QED 0.67