lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)CCCC/C=C(\c1ccccc1)c1cccnc1
InChIKey: JEQHQLCBOOCOCY-CPNJWEJPSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 309.41, ALogP 4.64, HBA 3, HBD 0, PSA 39.19, QED 0.53
Compound (SMILES): COC(=O)CCCC/C=C(\c1ccccc1)c1cccnc1
InChIKey: HXCYYOOGOVGGIJ-LDADJPATSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 295.38, ALogP 4.25, HBA 3, HBD 0, PSA 39.19, QED 0.57
Compound (SMILES): Cc1noc(-c2ccc(S(C)(=O)=O)cc2)c1-c1ccc(F)cc1
InChIKey: RFMPOLCSSNYYIM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.37, ALogP 3.86, HBA 4, HBD 0, PSA 60.17, QED 0.73
Compound (SMILES): CN1CC(c2ccc(F)cc2)=C(c2ccccc2)O1
InChIKey: NUXLODDWUMTCBS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human Prostaglandin G/H synthase 1
Measurement: IC50 = 5860 nM (pChEMBL 5.230000019073486)
Descriptors: MW 255.29, ALogP 3.57, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CN1CC(c2ccccc2)=C(c2ccc(F)cc2)O1
InChIKey: YMXUABAWYDXQKS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human Prostaglandin G/H synthase 1
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 255.29, ALogP 3.57, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC
InChIKey: TZAPOJSPYZNJDT-FDFHNCONSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibition of porcine erythrocyte calpain 1.
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 504.67, ALogP 3.07, HBA 5, HBD 4, PSA 125.63, QED 0.33
Compound (SMILES): CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: PNRWOFORTRJIMC-FCHUYYIVSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibition of porcine erythrocyte calpain 1.
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 439.56, ALogP 3.19, HBA 4, HBD 3, PSA 96.53, QED 0.5
Compound (SMILES): NCCCC[C@H](NC(=O)CN(C(=O)CCc1ccccc1)C1CC1)B(O)O
InChIKey: QFBJYRZRHFZHEL-KRWDZBQOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of thrombin.
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 375.28
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)COc1ccc2ccccc2c1)C(C)CC
InChIKey: DFWWIDHDAIZSDT-JTWCMULTSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Binding affinity towards plasmepsin-2 in Plasmodium falciparum.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 561.72, ALogP 4.14, HBA 5, HBD 4, PSA 116.76, QED 0.2
Compound (SMILES): CN(C)C(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: QGCVIRGSJVEUSG-PKOBYXMFSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibitory activity against recombinant human liver glycogen phosphorylase a (rHLGPa) catalyzed release of phosphate from glucose-1-phosphate.
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 405.93, ALogP 3.34, HBA 3, HBD 3, PSA 85.43, QED 0.69
Compound (SMILES): COC(=O)Cn1cc(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cn1
InChIKey: XMDXEWGDSLLCLI-LKGUXBDMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Receptor binding affinity for the adenosine A2A receptor was determined using [3H]ZM-241385 as a radioligand in rat
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 405.37, ALogP -1.94, HBA 13, HBD 4, PSA 183.66, QED 0.35
Compound (SMILES): O=[N+]([O-])c1cc2cccnc2c2ncccc12
InChIKey: PDDBTWXLNJNICS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 225.21, ALogP 2.69, HBA 4, HBD 0, PSA 68.92, QED 0.36
Compound (SMILES): CCCCCCNC(=O)Cc1c(-c2ccc(F)cc2)[nH]c2ccccc12
InChIKey: MQKGHFJEGWZPKM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against mitochondrial DBI complex (peripheral benzodiazepine receptor) using primary cultures of glial cells
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 352.45, ALogP 5.21, HBA 1, HBD 2, PSA 44.89, QED 0.54
Compound (SMILES): Nc1nc(-n2cc(C(=O)NCc3ccc(Cl)cc3)cn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: KPSCXMWTKCJXGG-KHTYJDQRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Receptor binding affinity for the adenosine A2A receptor was determined using [3H]ZM-241385 as a radioligand in rat
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 500.9, ALogP -0.21, HBA 12, HBD 5, PSA 186.46, QED 0.24
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccccc1)c1ccc[n+]([O-])c1
InChIKey: HBGFZLRVWFVRTG-GZTJUZNOSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.35, ALogP 3.4, HBA 2, HBD 1, PSA 64.24, QED 0.48
Compound (SMILES): NC(=O)CCCC/C=C(\c1ccccc1)c1cccnc1
InChIKey: XVSJQUJPICTLFV-GZTJUZNOSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 280.37, ALogP 3.56, HBA 2, HBD 1, PSA 55.98, QED 0.79
Compound (SMILES): OCCCCC/C=C(\c1ccccc1)c1cccnc1
InChIKey: BXZOICLPXGVIPJ-LDADJPATSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 267.37, ALogP 4.07, HBA 2, HBD 1, PSA 33.12, QED 0.77
Compound (SMILES): CC(C)CSC(CCC/C=C(\c1ccccc1)c1cccnc1)C(=O)O
InChIKey: NSRWQNKXXORHDV-UDWIEESQSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 369.53, ALogP 5.53, HBA 3, HBD 1, PSA 50.19, QED 0.56
Compound (SMILES): CN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccccc2)O1
InChIKey: HECRGEOVILEIIV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human Prostaglandin G/H synthase 1
Measurement: IC50 = 5860 nM (pChEMBL 5.230000019073486)
Descriptors: MW 315.39, ALogP 2.84, HBA 4, HBD 0, PSA 46.61, QED 0.87
Compound (SMILES): CS(=O)(=O)c1ccc(-c2noc(C(F)(F)F)c2-c2ccccc2)cc1
InChIKey: KKBWWVXRKULXHF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against Prostaglandin G/H synthase 2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 367.35, ALogP 4.43, HBA 4, HBD 0, PSA 60.17, QED 0.69
Compound (SMILES): C=C(C)C(CCC/C=C(\c1ccccc1)c1cccnc1)C(=O)O
InChIKey: ZWXNYXIUPZQNRL-DEDYPNTBSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 321.42, ALogP 4.96, HBA 2, HBD 1, PSA 50.19, QED 0.55
Compound (SMILES): O=C(O)C(CCC/C=C(\c1ccccc1)c1cccnc1)C1=CCCC1
InChIKey: UMFGQMBDXVJCGT-KGENOOAVSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 347.46, ALogP 5.49, HBA 2, HBD 1, PSA 50.19, QED 0.51
Compound (SMILES): CC(C)N(CC(=O)N[C@@H](CCCCN)B(O)O)C(=O)CCc1ccccc1
InChIKey: MBPIOWHYJVTSDB-KRWDZBQOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of thrombin.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 377.29
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccc(F)cc4)CC3)[C@@H]1CO2
InChIKey: BLAVUEWHVKGIIM-FHYDSMICSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity to the human alpha-2A adrenergic receptor
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 481.57, ALogP 3.68, HBA 7, HBD 0, PSA 55.76, QED 0.6
Compound (SMILES): Nc1nc(-n2cc(C(=O)NC3CCCC3)cn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OMYIZCDTYNHUGF-XWXWGSFUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Receptor binding affinity for the adenosine A2A receptor was determined using [3H]ZM-241385 as a radioligand in rat
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 444.45, ALogP -1.12, HBA 12, HBD 5, PSA 186.46, QED 0.32
Compound (SMILES): O=C(/C=C/c1ccc(Sc2ccc(Cl)cc2Cl)c(Cl)c1)NCCCN1CCCC1=O
InChIKey: KHWFLVYYKGXMPW-WEVVVXLNSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Evaluated for its ability to block the adherence of JY-8 cells to immobilized ICAM-1.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 483.85, ALogP 5.94, HBA 3, HBD 1, PSA 49.41, QED 0.37
Compound (SMILES): O=c1[nH]nc(CN2CCC[C@H](OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2c2ccccc2)[nH]1
InChIKey: ZUWHBRRBKKTMQO-ICSRJNTNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed hNK1 using [125I]SP.
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 500.44, ALogP 5.06, HBA 4, HBD 2, PSA 74.01, QED 0.46
Compound (SMILES): COc1cc(N/C(=N/Cc2cccc(C)c2)NC#N)ccc1-c1cnco1
InChIKey: CNXPTQRQVLTOQX-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: In vitro inhibition of Inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 361.41, ALogP 3.7, HBA 5, HBD 2, PSA 95.47, QED 0.31
Compound (SMILES): COc1cc(N/C(=N/c2ccccc2C)NC#N)ccc1-c1cnco1
InChIKey: FYXRBRDTFCZVNK-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: In vitro inhibition of Inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 347.38, ALogP 3.83, HBA 5, HBD 2, PSA 95.47, QED 0.32
Compound (SMILES): O=C(O)C(CCC/C=C(\c1ccccc1)c1cccnc1)Cc1ccccc1
InChIKey: KAVOZZRQMUUEPE-LFVJCYFKSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 371.48, ALogP 5.63, HBA 2, HBD 1, PSA 50.19, QED 0.5
Compound (SMILES): CCN(CC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: UQCJWKCRQHMDOW-JMJZKYOTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A sialidase (neuraminidase)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 341.37, ALogP -1.42, HBA 5, HBD 5, PSA 157.84, QED 0.29
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: AHJRSKVOELIMOX-RVXWVPLUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against Human recombinant Adenosine A1 receptor stably transfected in CHO cells using [3H]CCPA as radioligand
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 347.38, ALogP -0.44, HBA 9, HBD 4, PSA 139.54, QED 0.43
Compound (SMILES): COc1ccc(C2=C(OC(=O)c3cc(OC)c(OC)c(OC)c3)c3cccn3-c3ccccc3S2)cc1
InChIKey: XWDHBAKLQDYMCG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from rat peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 515.59, ALogP 6.3, HBA 8, HBD 0, PSA 68.15, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccccc4OC)CC3)[C@@H]1CO2
InChIKey: NJTFNKZJGXSOMJ-CACUEOBGSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity to the human alpha-2A adrenergic receptor
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 493.6, ALogP 3.55, HBA 8, HBD 0, PSA 64.99, QED 0.56
Compound (SMILES): CN(C)C(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: HGPFIABPLAGCNQ-ORXWAGORSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Receptor binding affinity for the adenosine A2A receptor was determined using [3H]ZM-241385 as a radioligand in rat
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 404.39, ALogP -2.09, HBA 12, HBD 4, PSA 177.67, QED 0.38
Compound (SMILES): CO[C@H](C)CN1CC[C@@]2(C)c3ccc(O)cc3C[C@@H]1C2(C)C
InChIKey: QPWYZQIIZHEABR-XVSDVWIESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 303.45, ALogP 3.34, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CO[C@@H](C)CN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1C2(C)C
InChIKey: ZZDBWKNXQCIZFX-SOVGHPHASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.
Measurement: Ki = 6017 nM (pChEMBL 5.21999979019165)
Descriptors: MW 303.45, ALogP 3.34, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC
InChIKey: TZAPOJSPYZNJDT-FKBYEOEOSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibition of porcine erythrocyte calpain 1.
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 504.67, ALogP 3.07, HBA 5, HBD 4, PSA 125.63, QED 0.33
Compound (SMILES): CO[C@@H](C)CN1CC[C@@]2(C)c3c(O)cccc3C[C@@H]1C2(C)C
InChIKey: ZWLVSTPPZRONRZ-CRFBAAHOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.
Measurement: Ki = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 303.45, ALogP 3.34, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(NC(=O)c2ccc(F)cc2F)c2ccccc2)n1
InChIKey: IRAANEXZEZUGRY-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for the in vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in liver microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 483.61, ALogP 6.39, HBA 5, HBD 1, PSA 72.7, QED 0.25
Compound (SMILES): CCCCCCCCCCCCn1nnnc1C(NC(=O)c1c(Cl)cccc1Cl)c1ccccc1
InChIKey: IALQOANZLGCWAY-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for the in vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in liver microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 516.52, ALogP 7.42, HBA 5, HBD 1, PSA 72.7, QED 0.21
Compound (SMILES): Nc1nc(O)c2c(n1)NCC(c1ccccc1)N2
InChIKey: GCCPWDPPTDJJNJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 243.27, ALogP 1.34, HBA 6, HBD 4, PSA 96.09, QED 0.6
Compound (SMILES): NC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: QTKYWBKNNDLOSO-DOTOQJQBSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibitory activity against recombinant human liver glycogen phosphorylase a (rHLGPa) catalyzed release of phosphate from glucose-1-phosphate.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 371.82, ALogP 2.01, HBA 3, HBD 4, PSA 108.21, QED 0.53
Compound (SMILES): CN(C)C(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2ccccc2[nH]1
InChIKey: VCUZKCQVGNOHAH-PKOBYXMFSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibitory activity against recombinant human liver glycogen phosphorylase a (rHLGPa) catalyzed release of phosphate from glucose-1-phosphate.
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 365.43, ALogP 1.96, HBA 3, HBD 3, PSA 85.43, QED 0.62
Compound (SMILES): CCCNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: SOZFXTLKGLGATP-UBEDBUPSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Receptor binding affinity for the adenosine A2A receptor was determined using [3H]ZM-241385 as a radioligand in rat
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 418.41, ALogP -1.65, HBA 12, HBD 5, PSA 186.46, QED 0.31
Compound (SMILES): COc1ccc(CCNc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
InChIKey: KPVFQOIXIGJFNL-SCFUHWHPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for Adenosine A2A receptor using [3H]ZM-24138 in rat
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 416.44, ALogP -0.32, HBA 11, HBD 5, PSA 160.8, QED 0.35
Compound (SMILES): CSC(CCC/C=C(\c1ccccc1)c1cccnc1)C(=O)O
InChIKey: QIDBPLLCKHZLMY-GZTJUZNOSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 327.45, ALogP 4.5, HBA 3, HBD 1, PSA 50.19, QED 0.73
Compound (SMILES): O=C(O)C(CCC/C=C(/c1cccnc1)c1cccs1)c1ccccc1
InChIKey: LFYNEAKPAKCFIB-ODLFYWEKSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 363.48, ALogP 5.61, HBA 3, HBD 1, PSA 50.19, QED 0.53
Compound (SMILES): CC(C)(CCCC/C=C(/c1cccnc1)c1cccs1)C(=O)O
InChIKey: OIDZFKHFAZUXHF-SXGWCWSVSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 329.47, ALogP 5.25, HBA 3, HBD 1, PSA 50.19, QED 0.67
Compound (SMILES): CC(C)(CCC/C=C(/c1cccnc1)c1cccs1)C(=O)O
InChIKey: GHLGYKHZQGQNMQ-NVNXTCNLSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 315.44, ALogP 4.86, HBA 3, HBD 1, PSA 50.19, QED 0.74
Compound (SMILES): CCCC[C@H](NC(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BUDVFFOVUFVRER-BAYHZAKFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Evaluated in vitro for its binding affinity towards cholecystokinin type A receptor of guinea pig pancreas
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 991.13, ALogP 2.04, HBA 11, HBD 10, PSA 334.38, QED 0.03
Compound (SMILES): CCCC[C@H](NC(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(CCC)[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PBVOPXCIKKBKIX-XEAPTASUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Evaluated in vitro for its binding affinity towards cholecystokinin type A receptor of guinea pig pancreas
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 1017.17
Compound (SMILES): CCCC[C@H](NC(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZANFFYJCTUAWAK-HECCNADXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Evaluated in vitro for its binding affinity towards cholecystokinin type A receptor of guinea pig pancreas
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 991.13, ALogP 1.99, HBA 11, HBD 9, PSA 325.59, QED 0.04
Compound (SMILES): CCCC[C@H](NC(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N/C(=C\c1ccccc1)C(N)=O
InChIKey: QOSWNOTZBYMOLA-BWWHJCTISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Evaluated in vitro for its binding affinity towards cholecystokinin type A receptor of guinea pig pancreas
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 975.09, ALogP 2.08, HBA 11, HBD 10, PSA 334.38, QED 0.03
Compound (SMILES): CO[C@H](C)CN1CC[C@@]2(C)c3c(O)cccc3C[C@@H]1C2(C)C
InChIKey: ZWLVSTPPZRONRZ-NRXGSXMXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.
Measurement: Ki = 11414 nM (pChEMBL 4.940000057220459)
Descriptors: MW 303.45, ALogP 3.34, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CC(=O)OC1=C(c2ccccc2)Sc2ccc(Cl)cc2-n2c(CN(C)C)ccc21
InChIKey: QDHFXKARVSQPDI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Ability to inhibit [3H]-PK 11195 binding to peripheral-type benzodiazepine receptor(PBR) in rat cerebral cortex homogenate.
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 424.95, ALogP 5.69, HBA 5, HBD 0, PSA 34.47, QED 0.5
Compound (SMILES): CCCCCCCCCCCC(=O)CC(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: BVIOGTLXOGHMNX-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 407.55, ALogP 5.53, HBA 5, HBD 1, PSA 73.86, QED 0.29
Compound (SMILES): CCCCCCCC1CCC(C(=O)Nc2c(C(C)C)cccc2C(C)C)C(=O)O1
InChIKey: GFBFVYNCDZLMHF-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 401.59, ALogP 6.55, HBA 3, HBD 1, PSA 55.4, QED 0.27
Compound (SMILES): CC(=O)O.CCOC(=O)CC(O)[C@H](CCCN)NC(=O)[C@H](NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C
InChIKey: JYDYMTGXPVPHMQ-RZUFFQMXSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Compound was evaluated for the inhibition of porcine pepsin
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 486.65, ALogP 0.85, HBA 7, HBD 5, PSA 159.85, QED 0.2
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c2ccccc2)c1
InChIKey: FYNBULMHFONNTQ-RUZDIDTESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa.
Measurement: IC50 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 527.61, ALogP 3.39, HBA 5, HBD 5, PSA 168.23, QED 0.17
Compound (SMILES): O=C1CC2(CCN(CCc3ccccn3)CC2)Oc2ccccc21
InChIKey: YFZDJBNVNRXEMA-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]HEAT from human Alpha-1D adrenergic receptor expressed in HEK cells
Measurement: Ki = 1515 nM (pChEMBL 5.820000171661377)
Descriptors: MW 322.41, ALogP 3.12, HBA 4, HBD 0, PSA 42.43, QED 0.87
Compound (SMILES): O=C1OC2(CCN(CCc3cccc4ccccc34)CC2)Cc2ccccc21
InChIKey: AROUGQIPMYQUEE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]HEAT from human Alpha-1D adrenergic receptor expressed in HEK cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 371.48, ALogP 4.63, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): Nc1nc(O)c2nc(-c3cccs3)cnc2n1
InChIKey: GXBRTAOFDOPLRA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 245.27, ALogP 1.44, HBA 7, HBD 2, PSA 97.81, QED 0.67
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@@H](O)CO)c1cc2cc(Cl)ccc2[nH]1
InChIKey: HGOGIPVRTZDUSO-WMZOPIPTSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibitory activity against recombinant human liver glycogen phosphorylase a (rHLGPa) catalyzed release of phosphate from glucose-1-phosphate.
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 358.83, ALogP 2.52, HBA 3, HBD 4, PSA 85.35, QED 0.55
Compound (SMILES): CCNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: QFSPXHGURMNPTE-ORXWAGORSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Receptor binding affinity for the adenosine A2A receptor was determined using [3H]ZM-241385 as a radioligand in rat
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 404.39, ALogP -2.04, HBA 12, HBD 5, PSA 186.46, QED 0.32
Compound (SMILES): CCCC[C@H](NC(=O)c1ccc2cc(OS(=O)(=O)O)ccc2c1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MPLZTZIWSHXYGD-LSLOANPCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Evaluated in vitro for its binding affinity towards cholecystokinin type A receptor of guinea pig pancreas
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 999.11, ALogP 2.48, HBA 11, HBD 10, PSA 334.38, QED 0.03
Compound (SMILES): CCCC[C@H](NC(=O)/C=C/c1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ORTWASXZYRMKIJ-LBOMHPKGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Evaluated in vitro for its binding affinity towards cholecystokinin type A receptor of guinea pig pancreas
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 975.09, ALogP 1.73, HBA 11, HBD 10, PSA 334.38, QED 0.03
Compound (SMILES): CCCC[C@H](NC(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CNWXJSZWVGJITL-HECCNADXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Evaluated in vitro for its binding affinity towards cholecystokinin type A receptor of guinea pig pancreas
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 991.13, ALogP 1.85, HBA 11, HBD 9, PSA 325.59, QED 0.04
Compound (SMILES): CNC(=O)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O
InChIKey: XDKAJCDXCBRRHR-UIISKDMLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A sialidase (neuraminidase)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 299.29, ALogP -2.75, HBA 5, HBD 5, PSA 169.13, QED 0.28
Compound (SMILES): O=C(O)C(CCC/C=C(\c1ccccc1)c1cccnc1)Sc1ccccc1
InChIKey: NXOOOQXFKKSYNW-PXLXIMEGSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 389.52, ALogP 5.93, HBA 3, HBD 1, PSA 50.19, QED 0.36
Compound (SMILES): O=C(O)CCCC/C=C(\c1cccnc1)c1cccc(C(F)(F)F)c1
InChIKey: AMFQZMZBJDDHLP-MFOYZWKCSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 349.35, ALogP 5.18, HBA 2, HBD 1, PSA 50.19, QED 0.7
Compound (SMILES): CCNC(=O)CCCNC(=O)[C@H](CC(C)C)NC(=O)N(C)C
InChIKey: YSDHYNHETZRZBZ-LBPRGKRZSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibition of porcine erythrocyte calpain 1.
Measurement: Ki = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 314.43, ALogP 0.7, HBA 3, HBD 3, PSA 90.54, QED 0.55
Compound (SMILES): COc1ccc([C@H]2Sc3c(Cl)cccc3-n3c(CN(C)C)ccc3[C@H]2OC(C)=O)cc1
InChIKey: FCWZZAMGWBLKIS-DHIUTWEWSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]-PK 11195 binding to peripheral-type benzodiazepine receptor(PBR) in rat cerebral cortex homogenate
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 457, ALogP 5.65, HBA 6, HBD 0, PSA 43.7, QED 0.46
Compound (SMILES): CC(=O)OC1=C(c2ccccc2)Sc2ccccc2-n2c(CN(C)C)ccc21
InChIKey: KYYYVUQYXVVZAR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Ability to inhibit [3H]-PK 11195 binding to peripheral-type benzodiazepine receptor(PBR) in rat cerebral cortex homogenate.
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 390.51, ALogP 5.03, HBA 5, HBD 0, PSA 34.47, QED 0.59
Compound (SMILES): C[C@]12CCC(=O)C=C1[C@H](Br)CC1C2CC[C@@]2(C)C1CC[C@@H]2OC(=O)CBr
InChIKey: NJULPAVJMURXJB-DCCOOYGWSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity was measured on Cytochrome P450 19A1
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 488.26, ALogP 5.2, HBA 3, HBD 0, PSA 43.37, QED 0.4
Compound (SMILES): C[C@@]12CCCC1C1CCC3=CC(=O)C=C[C@]3(C)C1CC2
InChIKey: IQUXBKUKXDWZLA-QKBRSHRXSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity was measured on Cytochrome P450 19A1
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 270.42, ALogP 4.68, HBA 1, HBD 0, PSA 17.07, QED 0.62
Compound (SMILES): CCCCCCCCCCC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: DMUKPDVDIQPXFA-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 387.61, ALogP 7.36, HBA 2, HBD 1, PSA 46.17, QED 0.27
Compound (SMILES): COC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: YQHAEJPHUHNFSO-FUHWJXTLSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibitory activity against recombinant human liver glycogen phosphorylase a (rHLGPa) catalyzed release of phosphate from glucose-1-phosphate.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 386.84, ALogP 2.7, HBA 4, HBD 3, PSA 91.42, QED 0.57
Compound (SMILES): CO[C@@H](C)CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1C2(C)C
InChIKey: ZZDBWKNXQCIZFX-IRWQIABSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 303.45, ALogP 3.34, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CO[C@H](C)CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1C2(C)C
InChIKey: ZZDBWKNXQCIZFX-XVSDVWIESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 303.45, ALogP 3.34, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(C(=O)O)O[C@H]1C(=O)N(C)C
InChIKey: QYYCFCXQJFGQJQ-NBEYISGCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A sialidase (neuraminidase)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 313.31, ALogP -2.2, HBA 5, HBD 5, PSA 157.84, QED 0.29
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: ZTZJQNGSFIEXCG-KRWDZBQOSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibitory activity against recombinant human liver glycogen phosphorylase a (rHLGPa) catalyzed release of phosphate from glucose-1-phosphate.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 356.81, ALogP 3.34, HBA 3, HBD 2, PSA 71.19, QED 0.69
Compound (SMILES): Cc1ccnc2c1ccc1cccnc12
InChIKey: NAZZKEZTSOOCSZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 194.24, ALogP 3.09, HBA 2, HBD 0, PSA 25.78, QED 0.51
Compound (SMILES): O=C(O)CCCC/C=C(\c1cccnc1)c1ccccc1F
InChIKey: SFFLGVYZUHUTFR-OVCLIPMQSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 299.35, ALogP 4.3, HBA 2, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): O=C(O)CCCC/C=C(\c1cccnc1)c1cccc(F)c1
InChIKey: OTENXPTXOSGDTJ-MFOYZWKCSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 299.35, ALogP 4.3, HBA 2, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
InChIKey: MNYDVPDMLAJJPB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of dihydrofolate reductase in Candida albicans (in vitro).
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 324.45, ALogP 4.24, HBA 5, HBD 2, PSA 77.82, QED 0.74
Compound (SMILES): Nc1nc(N)c2c(Sc3ccccc3)cccc2n1
InChIKey: BUFDQCGCADQQQY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of dihydrofolate reductase in Candida albicans (in vitro).
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 268.35, ALogP 2.95, HBA 5, HBD 2, PSA 77.82, QED 0.75
Compound (SMILES): CCCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)NCC
InChIKey: GWLZMBFVBYHGBD-ZVAWYAOSSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Tested for inhibitory activity on human calpain 1 from erythrocytes
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 391.51, ALogP 2.75, HBA 4, HBD 3, PSA 96.53, QED 0.54
Compound (SMILES): FC(F)(F)c1ccc(Cl)c(NC2=NCCN2)c1
InChIKey: WIAICRSVMJHHJL-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards Alpha-2A adrenergic receptor in human platelets using [3H]RX-821002 as radioligand
Measurement: Ki = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 263.65, ALogP 2.73, HBA 3, HBD 2, PSA 36.42, QED 0.82
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1CCC)C(C)(C)CCC2(C)C
InChIKey: LUWIOOCFGZAPTC-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration against retinoid receptor isoform (RAR alpha) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.54, ALogP 6.75, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): Cc1cccc(OCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O)c1
InChIKey: VKCKEACFQGUUMQ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 397.3, ALogP 1.09, HBA 5, HBD 5, PSA 147.76, QED 0.29
Compound (SMILES): CCCC(=O)N(CCC)CCC(=O)c1c(CC)nc(CCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: VAYOSZUZRWJZDI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of [125I]-[Sar1,Ile8]Ang II binding at rat angiotensin II (type 2) receptor.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 698.9, ALogP 7.32, HBA 8, HBD 1, PSA 127.67, QED 0.13
Compound (SMILES): CCCCN(CCC(=O)c1c(CC)nc(CCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F)C(=O)c1ccccc1
InChIKey: KTMYVCAOZHCVIH-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of [125I]-[Sar1,Ile8]Ang II binding at rat angiotensin II (type 2) receptor.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 746.95, ALogP 8.23, HBA 8, HBD 1, PSA 127.67, QED 0.1
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@H](C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C2CCCCC2)c1
InChIKey: SLNVOVYKLZGGET-VWLOTQADSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa.
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 533.65, ALogP 3.6, HBA 5, HBD 5, PSA 168.23, QED 0.22
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@H](C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c2ccccc2)c1
InChIKey: FYNBULMHFONNTQ-VWLOTQADSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa.
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 527.61, ALogP 3.39, HBA 5, HBD 5, PSA 168.23, QED 0.17
Compound (SMILES): CC(C)[C@@H](NC(=O)c1cccc(C(=N)N)c1)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: APAWDSLNWRMJAD-JOCHJYFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa.
Measurement: IC50 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 493.59, ALogP 2.68, HBA 5, HBD 5, PSA 168.23, QED 0.24
Compound (SMILES): C/C(=C/CCCCC(=O)O)c1cccnc1
InChIKey: ZRWHZDVLKYEESX-WDZFZDKYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 219.28, ALogP 3.13, HBA 2, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): Cc1cnc2c(ccc3c(C)c(C)cnc32)c1C
InChIKey: NPAXPTHCUCUHPT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 236.32, ALogP 4.02, HBA 2, HBD 0, PSA 25.78, QED 0.55
Compound (SMILES): O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(O)CC1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: YDCGVASFVACWKF-NRFANRHFSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibition of pig liver Glycogen phosphorylase A.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 443.91, ALogP 3.28, HBA 3, HBD 3, PSA 85.43, QED 0.57
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC(O)CC1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: GNALBMXZWTYWAG-NRFANRHFSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibitory activity against recombinant human liver glycogen phosphorylase a (rHLGPa) catalyzed release of phosphate from glucose-1-phosphate.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 425.92, ALogP 3.15, HBA 3, HBD 3, PSA 85.43, QED 0.59
Compound (SMILES): O=C(O)CCCC/C=C(\c1cccnc1)c1cccc([N+](=O)[O-])c1
InChIKey: RIRQCORMOFHCGX-MFOYZWKCSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 326.35, ALogP 4.07, HBA 4, HBD 1, PSA 93.33, QED 0.45
Compound (SMILES): CCCCN(CCCC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: RFONMZKOXSGBKR-NWANDNLSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Compound was tested for its inhibitory activity against A/Victoria/3/75 (N2) sialidases.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 355.44, ALogP 0.61, HBA 5, HBD 3, PSA 121.96, QED 0.56
Compound (SMILES): CCCC[C@H](NC(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YJRSAZMDFOJHLB-HECCNADXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro ability to inhibit [125I]Bolton-Hunter-CCK-8 binding to Cholecystokinin type A receptor in guinea pig pancreas
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 991.13, ALogP 1.99, HBA 11, HBD 9, PSA 325.59, QED 0.04
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)NCC
InChIKey: GWLZMBFVBYHGBD-ROUUACIJSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibition of porcine erythrocyte calpain 1.
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 391.51, ALogP 2.75, HBA 4, HBD 3, PSA 96.53, QED 0.54
Compound (SMILES): CCNC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: PNRWOFORTRJIMC-HMTLIYDFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Tested for inhibitory activity on human calpain 1 from erythrocytes
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 439.56, ALogP 3.19, HBA 4, HBD 3, PSA 96.53, QED 0.5
Compound (SMILES): CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: PNRWOFORTRJIMC-VXKWHMMOSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibition of porcine erythrocyte calpain 1.
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 439.56, ALogP 3.19, HBA 4, HBD 3, PSA 96.53, QED 0.5
Compound (SMILES): Cc1ccccc1-n1c(=O)n(Cc2ccccc2)c(=O)c2[nH]cnc21
InChIKey: QMQODBDFNQBURQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 332.36, ALogP 2.23, HBA 5, HBD 1, PSA 72.68, QED 0.63
Compound (SMILES): CC(C)c1ccc(/C(=C/CCCCC(=O)O)c2cccnc2)cc1
InChIKey: LBBXSXFOLAFZAC-ZBKNUEDVSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 323.44, ALogP 5.28, HBA 2, HBD 1, PSA 50.19, QED 0.67
Compound (SMILES): CCCCCCCCCCCCCCC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: HVPZIGLUKKZVHV-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 443.72, ALogP 8.92, HBA 2, HBD 1, PSA 46.17, QED 0.18
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]1C=CCOC1
InChIKey: LYPBPTICLJCIAA-YECVLQETSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 527.71, ALogP 3.44, HBA 6, HBD 3, PSA 100.13, 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]1C=CCOC1
InChIKey: LYPBPTICLJCIAA-HBEKHWMPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 527.71, ALogP 3.44, HBA 6, HBD 3, PSA 100.13, 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]1CCOC1
InChIKey: RWJPHGJNZTXMGR-GKLJYDMOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 515.7, ALogP 3.27, HBA 6, HBD 3, PSA 100.13, QED 0.49
Compound (SMILES): O=C(O)CCCC/C=C\c1cccnc1
InChIKey: ONEHFHOVHUKWAG-UTCJRWHESA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 205.26, ALogP 2.74, HBA 2, HBD 1, PSA 50.19, QED 0.73