lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ccccc1C(F)(F)F
InChIKey: PLUWMEIYYZQPRH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration against rabbit glycogen synthase kinase-3 beta using protein phosphatase inhibitor-2 as substrate
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 415.37, ALogP 3, HBA 5, HBD 2, PSA 84.22, QED 0.63
Compound (SMILES): COc1cc(O)cc(/C=C/c2ccc(OC)c(OC)c2)c1
InChIKey: VLLUXNYOVSHCHO-SNAWJCMRSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of NFkappa p50 isolated from nuclear extract of human HeLa cells assessed as blockade of binding to biotinylated consesus sequence by chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.33, ALogP 3.59, HBA 4, HBD 1, PSA 47.92, QED 0.85
Compound (SMILES): C1=C(c2cc3ccccc3o2)C2CCN1CC2
InChIKey: AYQKIBOBFAZBCX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacement of [3H]QNB from guinea pig cerebral cortex
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 225.29, ALogP 3.5, HBA 2, HBD 0, PSA 16.38, QED 0.74
Compound (SMILES): Br.CCCCCCCCCCCCCCN
InChIKey: CUXKZYSCZCNPNX-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Concentration required against dynamin-1 GTPase activity of sheep brain.
Measurement: IC50 = 14930 nM (pChEMBL 4.829999923706055)
Descriptors: MW 213.41, ALogP 4.65, HBA 1, HBD 1, PSA 26.02, QED 0.47
Compound (SMILES): N=C(N)NNC(=O)c1cc(/C=C/c2ccc(F)cc2)ccc1-c1ccc(Cl)cc1
InChIKey: DYGMJNBMGJQQIZ-OWOJBTEDSA-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 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 408.86, ALogP 4.44, HBA 2, HBD 4, PSA 91, QED 0.22
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(c1cccc(-c3nc4cc(-c5ccccc5)ccc4o3)c1)C2=O
InChIKey: YCYGKLUZBVEGOM-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 460.45, ALogP 5.66, HBA 5, HBD 1, PSA 100.71, QED 0.35
Compound (SMILES): CNC(=O)N(C)C(C)C#CCN1CCCC1
InChIKey: SECRJGGEIYJCOI-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 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 223.32, ALogP 0.75, HBA 2, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): COc1ccccc1C1=C(c2cn(CCCNC(=O)OC(C)(C)C)c3ncccc23)C(=O)NC1=O
InChIKey: MJSXSLBYCSPRHR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration against rabbit glycogen synthase kinase-3 beta using protein phosphatase inhibitor-2 as substrate
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 476.53, ALogP 3.53, HBA 7, HBD 2, PSA 111.55, QED 0.4
Compound (SMILES): COc1cc(/C=C/c2ccc(OC)c(O)c2)cc(OC)c1
InChIKey: UQIWTPQGJCCTPA-SNAWJCMRSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 286.33, ALogP 3.59, HBA 4, HBD 1, PSA 47.92, QED 0.85
Compound (SMILES): CCCCNC(=O)c1cc(/C=C/Cc2ccccc2)ccc1-c1ccc(Cl)cc1
InChIKey: IFUCNPNZXRQQHD-YRNVUSSQSA-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 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 403.95, ALogP 6.79, HBA 1, HBD 1, PSA 29.1, QED 0.41
Compound (SMILES): CCCNC(=O)c1cc(/C=C/Cc2ccccc2)ccc1-c1ccc(Cl)cc1
InChIKey: GPLJTXUBOHGFRH-UXBLZVDNSA-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 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 389.93, ALogP 6.4, HBA 1, HBD 1, PSA 29.1, QED 0.5
Compound (SMILES): CC(C)NC(=O)c1cc(/C=C/Cc2ccccc2)ccc1-c1ccc(Cl)cc1
InChIKey: JJUKAEPPXDAZNZ-UXBLZVDNSA-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 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 389.93, ALogP 6.4, HBA 1, HBD 1, PSA 29.1, QED 0.52
Compound (SMILES): CCCNC(=O)c1cc(/C=C/CCc2ccccc2)ccc1-c1ccc(Cl)cc1
InChIKey: FCUUFKLQHMIIKM-YRNVUSSQSA-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 403.95, ALogP 6.79, HBA 1, HBD 1, PSA 29.1, QED 0.44
Compound (SMILES): COc1ccc(-c2nc3cc(-c4ccccc4)ccc3o2)cc1N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIKey: DKPIMNKKMCCPNW-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 490.47, ALogP 5.67, HBA 6, HBD 1, PSA 109.94, QED 0.32
Compound (SMILES): CC(C#CCN1CCCC1)N1CCNC1=O
InChIKey: BEDVCGGOYRSGOV-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 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 221.3, ALogP 0.5, HBA 2, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): COc1ccc(-c2nc3cc(-c4ccc(F)cc4)ccc3o2)cc1N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIKey: PFSGUWVRLIHGSM-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 508.46, ALogP 5.81, HBA 6, HBD 1, PSA 109.94, QED 0.3
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCC1OCCO1
InChIKey: ZUISPZKCFZDABE-YZIHRLCOSA-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 504.62, ALogP 3.47, HBA 7, HBD 1, PSA 97.77, QED 0.44
Compound (SMILES): CN1CCC(C#N)(c2cccc3ccccc23)CC1
InChIKey: KJGHRSCIVZCKKP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter (DAT)
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 250.34, ALogP 3.33, HBA 2, HBD 0, PSA 27.03, QED 0.78
Compound (SMILES): Cc1ccc(C2(C#N)CCN(C)CC2)cc1
InChIKey: UWFQWENRHDTJQQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter (DAT)
Measurement: Ki = 41800 nM (pChEMBL 4.380000114440918)
Descriptors: MW 214.31, ALogP 2.48, HBA 2, HBD 0, PSA 27.03, QED 0.72
Compound (SMILES): CCCCCCCC/C=C1/CC(CO)(COC(=O)c2ccccc2)OC1=O
InChIKey: GSIJHAPSLLZVLP-RGEXLXHISA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol-12,13-dibutyrate (PDBu) from a recombinant protein kinase C alpha with phosphatidylserine
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 374.48, ALogP 4.2, HBA 5, HBD 1, PSA 72.83, QED 0.36
Compound (SMILES): COc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3ccc(Cl)cc3)ccc2o1
InChIKey: ZPEAHZDKWFFRAL-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vivo inhibitory activity against human Heparanase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 524.92, ALogP 6.32, HBA 6, HBD 1, PSA 109.94, QED 0.27
Compound (SMILES): CC(C)(C)CCOCCCc1c[nH]cn1
InChIKey: XKVNWOVCWRDXSL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro inhibition of binding of [125I]iodoproxyfan against human Histamine H3 receptor stably transfected on CHO-K1 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 210.32, ALogP 2.8, HBA 2, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): COc1ccc(-c2nc3cc(-c4cccc(F)c4)ccc3o2)cc1N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIKey: DXRUBIVROOPRHO-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vivo inhibitory activity against human Heparanase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 508.46, ALogP 5.81, HBA 6, HBD 1, PSA 109.94, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCC[N+](C)(C)C.[I-]
InChIKey: AXRFZYRPSHSKBF-UHFFFAOYSA-M
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Concentration required against dynamin-1 GTPase activity of sheep brain.
Measurement: IC50 = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 256.5, ALogP 5.39, HBA 0, HBD 0, PSA 0, QED 0.31
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCC(CC)CC
InChIKey: AMHZRTOQHFYHET-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 502.7, ALogP 5.53, HBA 5, HBD 1, PSA 79.31, QED 0.34
Compound (SMILES): CNC(=O)c1cc(/C=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)ccc1-c1ccc(Cl)cc1
InChIKey: IGPQGZCBNNVABD-OUKQBFOZSA-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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 560.09, ALogP 8.7, HBA 3, HBD 1, PSA 47.56, QED 0.17
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCC(C)CC
InChIKey: SCDPEFZDCHRATC-MQEQUMSDSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 488.67, ALogP 5.14, HBA 5, HBD 1, PSA 79.31, QED 0.39
Compound (SMILES): CCOC(=O)C1(c2ccc(F)cc2)CCN(C)CC1
InChIKey: CHOQGLPFQOQESN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter (DAT)
Measurement: Ki = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 265.33, ALogP 2.35, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): O=C1OC(CO)(COC(=O)c2ccccc2)C/C1=C/c1ccc(-c2ccccc2)cc1
InChIKey: MTAAXYMQPQSRMP-HAHDFKILSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol-12,13-dibutyrate (PDBu) from a recombinant protein kinase C alpha with phosphatidylserine
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 414.46, ALogP 4.27, HBA 5, HBD 1, PSA 72.83, QED 0.48
Compound (SMILES): CCCCCCCC/C=C1/CC(CO)(COC(=O)c2ccc(-c3ccccc3)cc2)OC1=O
InChIKey: QTSXBXHUMJOMMU-QFEZKATASA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol-12,13-dibutyrate (PDBu) from a recombinant protein kinase C alpha with phosphatidylserine
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 450.58, ALogP 5.87, HBA 5, HBD 1, PSA 72.83, QED 0.25
Compound (SMILES): CC(C)(C)c1onc(O)c1CC(N)C(=O)O
InChIKey: PIXJURSCCVBKRF-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 228.25, ALogP 0.63, HBA 5, HBD 3, PSA 109.58, QED 0.7
Compound (SMILES): Oc1ccc2c(c1)[C@@H]1c3ccccc3CN[C@@H]1CC2
InChIKey: KJAGKRRPTJZCHT-SJORKVTESA-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 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 251.33, ALogP 2.94, HBA 2, HBD 2, PSA 32.26, QED 0.75
Compound (SMILES): COc1ccc(-c2nc3cc(-c4ccc(Cl)cc4)ccc3o2)cc1N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIKey: WEVACLRCDODVMV-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vivo inhibitory activity against human Heparanase
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 524.92, ALogP 6.32, HBA 6, HBD 1, PSA 109.94, QED 0.27
Compound (SMILES): N#Cc1ccc(OCCCc2c[nH]cn2)cc1
InChIKey: XQNBJFUWFIHAMW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Rat Histamine H3 receptor antagonism determined by [K+] - evoked depolarization-induced release of [3H]histamine from rat cerebral cortex synaptosomes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 227.27, ALogP 2.29, HBA 3, HBD 1, PSA 61.7, QED 0.8
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCC1CCCO1
InChIKey: ABQDXGJXZPQJDX-FTLVJZLWSA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 502.65, ALogP 4.27, HBA 6, HBD 1, PSA 88.54, QED 0.43
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1ccco1
InChIKey: YHYMYRBRFGRZEN-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 498.62, ALogP 4.54, HBA 6, HBD 1, PSA 92.45, QED 0.43
Compound (SMILES): CC(C)NC(=O)c1cc(/C=C/c2cccc(Cl)c2)ccc1-c1ccc(Cl)cc1
InChIKey: DTHZUUAYNDITRT-VOTSOKGWSA-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 = 10100 nM (pChEMBL 5)
Descriptors: MW 410.34, ALogP 6.97, HBA 1, HBD 1, PSA 29.1, QED 0.45
Compound (SMILES): CC(C)NC(=O)c1cc(/C=C/c2ccc(OCc3ccccc3)cc2)ccc1-c1ccc(Cl)cc1
InChIKey: XHXWWZLPWRPMSG-CMDGGOBGSA-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 = 9900 nM (pChEMBL 5)
Descriptors: MW 482.02, ALogP 7.89, HBA 2, HBD 1, PSA 38.33, QED 0.26
Compound (SMILES): CCC1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3)cc2O1
InChIKey: HSKSXVIDFRFRQN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human peroxisome proliferator activated receptor alpha using scintillation proximity assay (SPA)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 448.52, ALogP 5.89, HBA 5, HBD 1, PSA 74.22, QED 0.39
Compound (SMILES): CCOc1cc2c(Nc3cccc(Br)c3)c(C#N)cnc2cc1OC
InChIKey: IKOYWGLBVGPRAG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 398.26, ALogP 5.02, HBA 5, HBD 1, PSA 67.17, QED 0.65
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3cccc(NC(C)=O)c3)c2cc1OC
InChIKey: ADTHOQASRLCLRF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 69183.1 nM (pChEMBL 4.159999847412109)
Descriptors: MW 362.39, ALogP 3.83, HBA 6, HBD 2, PSA 96.27, QED 0.72
Compound (SMILES): NC1CCc2cc(O)c(O)cc2[C@H]1c1ccccc1
InChIKey: RMBSJLJLHHNREK-FQNRMIAFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Affinity towards Dopamine receptor D1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 255.32, ALogP 2.5, HBA 3, HBD 3, PSA 66.48, QED 0.69
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccnc(-c3nnn[nH]3)c2)nc1OCCO
InChIKey: LFWCJABOXHSRGC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of radioligand from ETB receptor in human placenta cell membranes
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 577.58, ALogP 2.39, HBA 13, HBD 3, PSA 200.11, QED 0.21
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCC1CCOCC1
InChIKey: AOYNZEMYNLSHBX-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 = 10 nM (pChEMBL 8)
Descriptors: MW 516.68, ALogP 4.52, HBA 6, HBD 1, PSA 88.54, QED 0.41
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1ncco1
InChIKey: DSGGUAOBWFVWOV-YZIHRLCOSA-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 499.61, ALogP 3.93, HBA 7, HBD 1, PSA 105.34, QED 0.44
Compound (SMILES): O=c1c(-c2ccsc2)nnc2n(Cc3ccccc3)c3ccccc3n12
InChIKey: OPOOEFWVXIMCRV-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 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 358.43, ALogP 3.82, HBA 6, HBD 0, PSA 52.19, QED 0.49
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1ccoc1
InChIKey: XXEAMYVAIRZBEQ-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 498.62, ALogP 4.54, HBA 6, HBD 1, PSA 92.45, QED 0.43
Compound (SMILES): CCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-]
InChIKey: SZEMGTQCPRNXEG-UHFFFAOYSA-M
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Concentration required against dynamin-1 GTPase activity of sheep brain.
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 312.61, ALogP 6.95, HBA 0, HBD 0, PSA 0, QED 0.2
Compound (SMILES): O=C1NC(=O)/C(=C/c2cc(I)c(O)c(I)c2)S1
InChIKey: IUWAJFUOHMKIES-CLTKARDFSA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human recombinant NAT1 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 473.03, ALogP 2.93, HBA 4, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): O=C1NC(=O)/C(=C/c2cc(-c3ccccc3)c(O)c(-c3ccccc3)c2)S1
InChIKey: OHUUWMIAGBHVMQ-UYRXBGFRSA-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 373.43, ALogP 5.05, HBA 4, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): CCCc1cc(Oc2ccc(S(C)(=O)=O)cc2)ccc1OCCCOc1ccc2c(c1)OC(CC)(C(=O)O)CC2
InChIKey: DMHJQMGELZSRPT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human peroxisome proliferator activated receptor alpha using scintillation proximity assay (SPA)
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 568.69, ALogP 6.24, HBA 7, HBD 1, PSA 108.36, QED 0.24
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCC1SCCS1
InChIKey: CJBDUYWFKOIDFK-YZIHRLCOSA-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 536.76, ALogP 4.9, HBA 7, HBD 1, PSA 79.31, QED 0.38
Compound (SMILES): CCCCCCCCCCCCN(C)C
InChIKey: YWFWDNVOPHGWMX-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Concentration required against dynamin-1 GTPase activity of sheep brain.
Measurement: IC50 = 14790 nM (pChEMBL 4.829999923706055)
Descriptors: MW 213.41, ALogP 4.47, HBA 1, HBD 0, PSA 3.24, QED 0.46
Compound (SMILES): CCCCCCCCCCCCN(C)C.Cl
InChIKey: PGQAXGHQYGXVDC-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Concentration required against dynamin-1 GTPase activity of sheep brain.
Measurement: IC50 = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 213.41, ALogP 4.47, HBA 1, HBD 0, PSA 3.24, QED 0.46
Compound (SMILES): Br.CCCCCCCCCCCCN(C)C
InChIKey: DLFDEDJIVYYWTB-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Concentration required against dynamin-1 GTPase activity of sheep brain.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 213.41, ALogP 4.47, HBA 1, HBD 0, PSA 3.24, QED 0.46
Compound (SMILES): CCCCCCCCCCCC[N+](C)(C)CC.[Br-]
InChIKey: FFGSPQDSOUPWGY-UHFFFAOYSA-M
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Concentration required against dynamin-1 GTPase activity of sheep brain.
Measurement: IC50 = 10140 nM (pChEMBL 4.989999771118164)
Descriptors: MW 242.47, ALogP 5, HBA 0, HBD 0, PSA 0, QED 0.33
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC(C)(C)C1OCCO1
InChIKey: DUPDECLTLXSMKU-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 532.68, ALogP 4.1, HBA 7, HBD 1, PSA 97.77, QED 0.41
Compound (SMILES): CN1Cc2ccccc2[C@@H]2c3cc(O)ccc3CC[C@H]21
InChIKey: YMKPESJKPYHAOX-QZTJIDSGSA-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 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 265.36, ALogP 3.28, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCCC(C)C
InChIKey: KRZDQCFUWCIWSL-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 488.67, ALogP 5.14, HBA 5, HBD 1, PSA 79.31, QED 0.39
Compound (SMILES): C/C=C/CC[C@H]1[C@H](C(=O)O)[C@@H](c2ccc3c(c2)OCO3)CN1CC(=O)N(CCCC)CCCC
InChIKey: LJAJVLFIUBQRPL-WZIUVIDRSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]ET1 from the rat endothelin A receptor expressed in rat aorta smooth muscle cells.
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 472.63, ALogP 4.67, HBA 5, HBD 1, PSA 79.31, QED 0.42
Compound (SMILES): Oc1cccc2c1CC[C@H]1NCc3ccccc3[C@@H]21
InChIKey: ZVYYLBROTSFWHI-WBVHZDCISA-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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 251.33, ALogP 2.94, HBA 2, HBD 2, PSA 32.26, QED 0.75
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(N(C)C)CC1)C(=O)NCc1cnc(C)nc1N
InChIKey: LQEGZASPPAQUNS-KUCMJJRQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro for inhibitory activity against human renin
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 821.08, ALogP 2.57, HBA 10, HBD 7, PSA 224.01, QED 0.1
Compound (SMILES): COCCNc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3ccccc3)ccc2o1
InChIKey: UFMJSVHWQDAAMB-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vivo inhibitory activity against human Heparanase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 533.54, ALogP 5.72, HBA 7, HBD 2, PSA 121.97, QED 0.19
Compound (SMILES): COCCNc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3ccc(F)cc3)ccc2o1
InChIKey: HRGAGPHIMDDLDX-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vivo inhibitory activity against human Heparanase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 551.53, ALogP 5.86, HBA 7, HBD 2, PSA 121.97, QED 0.18
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)CCC[N+](C)(C)C)C(=O)NCc1cnc(C)nc1N.[Cl-]
InChIKey: XLTKWRONBZSSRI-FCCZITBLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro for inhibitory activity against human renin
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 795.06, ALogP 2.44, HBA 9, HBD 7, PSA 217.53, QED 0.08
Compound (SMILES): C#CC[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C=C12
InChIKey: GFGIGWKDEBZVMT-XVYLWALFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome Cytochrome P450 19A1
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 324.46, ALogP 4.34, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CC1OC(SCN)C(O)C(O)C1O
InChIKey: ICTFAEXWYAJZLB-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 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 209.27, ALogP -1.54, HBA 6, HBD 4, PSA 95.94, QED 0.41
Compound (SMILES): O[C@H]1[C@H](O)[C@H](O)O[C@@H](CS)[C@H]1O
InChIKey: OMLRWUJGVBOYQP-SXUWKVJYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitory activity against alpha-L-fucosidase in bovine kidney; Competitive Inhibition type
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 196.22, ALogP -2.28, HBA 6, HBD 5, PSA 90.15, QED 0.3
Compound (SMILES): CC(=O)O[C@@H](C(C)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@@H](C)Cc1ccccc1
InChIKey: DGVFARJQZZGNCE-RYSMOFDKSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of juvenile male rat liver microsomal squalene synthase
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 540.52, ALogP -0.22, HBA 10, HBD 6, PSA 217.35, QED 0.2
Compound (SMILES): CCCCCCCCCCCCN
InChIKey: JRBPAEWTRLWTQC-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Concentration required against dynamin-1 GTPase activity of sheep brain.
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 185.35, ALogP 3.87, HBA 1, HBD 1, PSA 26.02, QED 0.51
Compound (SMILES): CCCNC(=O)c1cc(/C=C/c2ccc(F)cc2)ccc1-c1ccc(Cl)cc1
InChIKey: SRKBBMGNTPJCKG-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 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 393.89, ALogP 6.46, HBA 1, HBD 1, PSA 29.1, QED 0.48
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(c1cccc(-c3nc4ccccc4o3)c1)C2=O
InChIKey: DWCSLQKDICNPER-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vivo inhibitory activity against human Heparanase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 384.35, ALogP 3.99, HBA 5, HBD 1, PSA 100.71, QED 0.54
Compound (SMILES): C/C=C(\C)CC[C@H]1[C@H](C(=O)O)[C@@H](c2ccc3c(c2)OCO3)CN1CC(=O)N(CCCC)CCCC
InChIKey: BCPQVTLHLOKUSN-ZFCIAJOFSA-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 486.65, ALogP 5.06, HBA 5, HBD 1, PSA 79.31, QED 0.39
Compound (SMILES): CCCCN1/C(=C/C(=O)NO)S(=O)(=O)c2ccccc21
InChIKey: OMBFZXBNRPXOMN-LCYFTJDESA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: In vitro inhibitory concentration required against peptide deformylase (PDF)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.35, ALogP 1.43, HBA 5, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): CC(C)c1cccc(OCCCc2c[nH]cn2)c1
InChIKey: BVWCYMBNZQPWDI-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 244.34, ALogP 3.54, HBA 2, HBD 1, PSA 37.91, QED 0.79
Compound (SMILES): CCCCC[C@H]1[C@H](C(=O)O)[C@@H](c2ccc3c(c2)OCO3)CN1CC(=O)N(CCCC)CCCC
InChIKey: VISZBFCVBJBRBV-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 474.64, ALogP 4.89, HBA 5, HBD 1, PSA 79.31, QED 0.39
Compound (SMILES): CCCCNC(=O)c1cc(/C=C/c2ccccc2F)ccc1-c1ccc(Cl)cc1
InChIKey: LWYPSDROYWEEAI-CSKARUKUSA-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 407.92, ALogP 6.85, HBA 1, HBD 1, PSA 29.1, QED 0.34
Compound (SMILES): C=C(C)CCC[C@H]1[C@H](C(=O)O)[C@@H](c2ccc3c(c2)OCO3)CN1CC(=O)N(CCCC)CCCC
InChIKey: LKBRIPNKLIPOEQ-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 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 486.65, ALogP 5.06, HBA 5, HBD 1, PSA 79.31, QED 0.37
Compound (SMILES): C=CCCC[C@H]1[C@H](C(=O)O)[C@@H](c2ccc3c(c2)OCO3)CN1CC(=O)N(CCCC)CCCC
InChIKey: YTYSAJVCFCWJDA-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 = 9.9 nM (pChEMBL 8)
Descriptors: MW 472.63, ALogP 4.67, HBA 5, HBD 1, PSA 79.31, QED 0.31
Compound (SMILES): C/C=C\CC[C@H]1[C@H](C(=O)O)[C@@H](c2ccc3c(c2)OCO3)CN1CC(=O)N(CCCC)CCCC
InChIKey: LJAJVLFIUBQRPL-LVGQNUMMSA-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 472.63, ALogP 4.67, HBA 5, HBD 1, PSA 79.31, QED 0.42
Compound (SMILES): CCCN(C)c1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3ccccc3)ccc2o1
InChIKey: GBONRZAYEPNOIB-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vivo inhibitory activity against human Heparanase
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 531.57, ALogP 6.51, HBA 6, HBD 1, PSA 103.95, QED 0.24
Compound (SMILES): CCc1cccc(OCCCc2c[nH]cn2)c1
InChIKey: UBGVNGMSPVHKOI-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 230.31, ALogP 2.98, HBA 2, HBD 1, PSA 37.91, QED 0.77
Compound (SMILES): N=C(N)c1ccc2oc(C(=O)N3CCN(C(=O)COc4ccc(OCC(=O)Nc5ccc(-c6c[nH]cn6)cc5)cc4)CC3)cc2c1
InChIKey: VBAJPKSMBCMKKL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 621.65, ALogP 3.49, HBA 8, HBD 4, PSA 179.87, QED 0.14
Compound (SMILES): N=C(N)c1ccc2oc(C(=O)N3CCN(C(=O)CCC(=O)N4CCN(C(=O)c5cc6cc(C(=N)N)ccc6o5)CC4)CC3)cc2c1
InChIKey: NZIXPJNCBJKSQJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 626.67, ALogP 1.8, HBA 8, HBD 4, PSA 207.26, QED 0.18
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1C(C)(C)CCCC
InChIKey: KZTRFAGJQXEMHL-GDKKVTFASA-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 502.7, ALogP 5.53, HBA 5, HBD 1, PSA 79.31, QED 0.36
Compound (SMILES): CCCCN1/C(=C/C(=O)O)Sc2ccccc21
InChIKey: XGDWJASSVARNLA-XFXZXTDPSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: In vitro inhibitory concentration required against peptide deformylase (PDF)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.34, ALogP 3.32, HBA 3, HBD 1, PSA 40.54, QED 0.83
Compound (SMILES): CCCCCCCCCCCCCCN
InChIKey: PLZVEHJLHYMBBY-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Concentration required against dynamin-1 GTPase activity of sheep brain.
Measurement: IC50 = 20250 nM (pChEMBL 4.690000057220459)
Descriptors: MW 213.41, ALogP 4.65, HBA 1, HBD 1, PSA 26.02, QED 0.47
Compound (SMILES): CCCCCCCCCCCCCCCCCCCCN
InChIKey: BUHXFUSLEBPCEB-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 297.57, ALogP 6.99, HBA 1, HBD 1, PSA 26.02, QED 0.27
Compound (SMILES): O=C1CNC(=O)N1CC#CCN1CCCC1
InChIKey: KKKHJOFUUPJCNK-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 = 46400 nM (pChEMBL 4.329999923706055)
Descriptors: MW 221.26, ALogP -0.36, HBA 3, HBD 1, PSA 52.65, QED 0.51
Compound (SMILES): O=CN1CCN(CC#CCN2CCCC2)C1=O
InChIKey: SVBMFZQZSJVEJC-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 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 235.29, ALogP -0.02, HBA 3, HBD 0, PSA 43.86, QED 0.51
Compound (SMILES): CCCNc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3ccccc3)ccc2o1
InChIKey: PURUNRMSWAQLDE-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vivo inhibitory activity against human Heparanase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 517.54, ALogP 6.48, HBA 6, HBD 2, PSA 112.74, QED 0.24
Compound (SMILES): O=[N+]([O-])c1cccc(OCCCc2c[nH]cn2)c1
InChIKey: TYZSXOPUYXZPNQ-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 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 247.25, ALogP 2.33, HBA 4, HBD 1, PSA 81.05, QED 0.48
Compound (SMILES): Brc1cccc(OCCCc2c[nH]cn2)c1
InChIKey: NFXLIPMYVHHCMM-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 281.15, ALogP 3.18, HBA 2, HBD 1, PSA 37.91, QED 0.85
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey: LRJOMUJRLNCICJ-JZYPGELDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.49, ALogP 2.13, HBA 6, HBD 2, PSA 100.9, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)CCC(=O)NCCCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: QQIBFLKIYAKNQM-BHYZAODMSA-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 619.74, ALogP 5.81, HBA 4, HBD 4, PSA 124.6, QED 0.11
Compound (SMILES): CCCOC1=Nc2c(cnn2-c2ccccc2)C2=N[C@H](C)[C@@H](c3ccccc3)N12
InChIKey: SWJWVTBKVUVWHZ-UZLBHIALSA-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 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 385.47, ALogP 4.49, HBA 6, HBD 0, PSA 55.01, QED 0.66
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCC=C1CC1
InChIKey: FBEOFKAHZVXIHK-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 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 484.64, ALogP 4.81, HBA 5, HBD 1, PSA 79.31, QED 0.4
Compound (SMILES): COc1cccc2c1N1CCN(C)C[C@H]1c1ccccc1C2
InChIKey: GZXNMNCAWGIAAW-KRWDZBQOSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 294.4, ALogP 3.09, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
InChIKey: SHIBSTMRCDJXLN-KCZCNTNESA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.52, ALogP 2.58, HBA 5, HBD 3, PSA 86.99, QED 0.6
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCCCC(F)(F)F
InChIKey: XJOKWONNLCTIIF-TYBLODHISA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 528.61, ALogP 5.44, HBA 5, HBD 1, PSA 79.31, QED 0.32
Compound (SMILES): CCCCCN1/C(=C/C(=O)NO)Sc2ccccc21
InChIKey: WRWPGPOQLCWOFL-UVTDQMKNSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: In vitro inhibitory concentration required against peptide deformylase (PDF)
Measurement: IC50 = 9910 nM (pChEMBL 5)
Descriptors: MW 278.38, ALogP 3.14, HBA 4, HBD 2, PSA 52.57, QED 0.38
Compound (SMILES): CCN1/C(=C/C(=O)NO)Sc2ccccc21
InChIKey: IQURZKTVOITUCP-XFFZJAGNSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: In vitro inhibitory concentration required against peptide deformylase (PDF)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 236.3, ALogP 1.97, HBA 4, HBD 2, PSA 52.57, QED 0.47
Compound (SMILES): CCCCN1/C(=C/C(=O)NO)Sc2ccccc21
InChIKey: AFUFDGDPFRCXGP-LCYFTJDESA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: In vitro inhibitory concentration required against peptide deformylase (PDF)
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 264.35, ALogP 2.75, HBA 4, HBD 2, PSA 52.57, QED 0.5
Compound (SMILES): FC(F)(F)c1ccccc1OCCCc1c[nH]cn1
InChIKey: UJRMPCVZUVBNJA-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 ~ 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 270.25, ALogP 3.44, HBA 2, HBD 1, PSA 37.91, QED 0.85
Compound (SMILES): N#Cc1cccc(OCCCc2c[nH]cn2)c1
InChIKey: VHTRCEDLWZJNFZ-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 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 227.27, ALogP 2.29, HBA 3, HBD 1, PSA 61.7, QED 0.8
Compound (SMILES): CNc1cc(OC)c(C(=O)N[C@H]2CCCN(Cc3ccccc3)C2)cc1Cl
InChIKey: LGRVHISBHOARSB-INIZCTEOSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 387.91, ALogP 3.78, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): COc1ccc(-c2nc3ccccc3o2)cc1N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIKey: KSUQVCWZKHNZTR-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 414.37, ALogP 4, HBA 6, HBD 1, PSA 109.94, QED 0.5
Compound (SMILES): COc1ccc(-c2nc3cc(Cl)ccc3o2)cc1N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIKey: ODLYTXCQOSYCRT-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 448.82, ALogP 4.66, HBA 6, HBD 1, PSA 109.94, QED 0.45
Compound (SMILES): CNC(=O)N(C)CC#CCN1CCCC1
InChIKey: TXMQVJDFFQKGSF-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 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 209.29, ALogP 0.36, HBA 2, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): COc1ccc(-c2nc3cc(C)ccc3o2)cc1N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIKey: PSDLTKKPALFOHL-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 428.4, ALogP 4.31, HBA 6, HBD 1, PSA 109.94, QED 0.48
Compound (SMILES): CCCOC1=Nc2c(cnn2-c2ccccc2)C2=N[C@@H](Cc3ccccc3)CN12
InChIKey: IVSSCLNOPSKRLX-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 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 385.47, ALogP 3.97, HBA 6, HBD 0, PSA 55.01, QED 0.67
Compound (SMILES): CCCOC1=Nc2c(ncn2-c2ccccc2)C2=N[C@H](Cc3ccccc3)CN12
InChIKey: JXRGBAIKUGLKHS-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 385.47, ALogP 3.97, HBA 6, HBD 0, PSA 55.01, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)CCC(=O)NCCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: XPMZVZSLPMEDJA-VEEOACQBSA-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 605.72, ALogP 5.42, HBA 4, HBD 4, PSA 124.6, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)CCC(=O)NCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: FUWKALSZHXSYKK-DGPALRBDSA-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 591.69, ALogP 5.38, HBA 4, HBD 4, PSA 124.6, QED 0.17
Compound (SMILES): CCCOC1=Nc2c(cnn2-c2ccccc2)C2=N[C@H](Cc3ccccc3)CN12
InChIKey: IVSSCLNOPSKRLX-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 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 385.47, ALogP 3.97, HBA 6, HBD 0, PSA 55.01, QED 0.67
Compound (SMILES): CN1CCN2c3c(cccc3OS(=O)(=O)C(F)(F)F)Cc3ccccc3C2C1
InChIKey: DIQWXIJCKNFULQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: The binding affinity at 5-hydroxytryptamine 2A receptor was determined using [3H]ketanserin
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 412.43, ALogP 3.31, HBA 5, HBD 0, PSA 49.85, QED 0.56
Compound (SMILES): COCCNc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3cccc(Cl)c3)ccc2o1
InChIKey: OYRJFJOPOKWNSQ-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vivo inhibitory activity against human Heparanase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 567.99, ALogP 6.37, HBA 7, HBD 2, PSA 121.97, QED 0.16
Compound (SMILES): COCCNc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3ccc(Cl)cc3)ccc2o1
InChIKey: PMGUDAQYMXUKEI-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vivo inhibitory activity against human Heparanase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 567.99, ALogP 6.37, HBA 7, HBD 2, PSA 121.97, QED 0.16