lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCn1ncc2c1-c1c(C)sc(C)c1CCC2
InChIKey: NJGXPLCCNMCTEL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards cloned human Dopamine receptor D2 was determined
Measurement: Ki = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 260.41, ALogP 4.13, HBA 3, HBD 0, PSA 17.82, QED 0.79
Compound (SMILES): Cc1sc(C)c2c1CCCc1cnn(C)c1-2
InChIKey: UJQOABPSKFUADC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards cloned human Dopamine receptor D2 was determined
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 232.35, ALogP 3.25, HBA 3, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): CCCCCCCCCCCCNC(=O)CS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: DJQGZGURXZNKLR-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of ACAT by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 466.73, ALogP 6.71, HBA 3, HBD 2, PSA 75.27, QED 0.25
Compound (SMILES): CCCCCCNC(=O)CS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: GAZWTSLQCAMJQE-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of ACAT by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 382.57, ALogP 4.37, HBA 3, HBD 2, PSA 75.27, QED 0.56
Compound (SMILES): CN(C)C(=O)[C@H](O)[C@@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: HINJNZFCMLSBCI-IEBWSBKVSA-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 399.88, ALogP 2.61, HBA 3, HBD 3, PSA 85.43, QED 0.6
Compound (SMILES): COc1ccc(C2=C(OC(C)=O)c3ccc(CN(C)C)n3-c3cc(Cl)ccc3S2)cc1
InChIKey: XLKYMMNWENWFIB-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 454.98, ALogP 5.7, HBA 6, HBD 0, PSA 43.7, QED 0.46
Compound (SMILES): Nc1nc(-c2cnn(CCCC3CCCCC3)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LFHIQESWUFPNSZ-UVLLPENVSA-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 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 457.54, ALogP 1.24, HBA 11, HBD 4, PSA 157.36, QED 0.41
Compound (SMILES): O=C(O)CCCC/C=C(/c1cccnc1)c1ccc2ccccc2c1
InChIKey: SEQKJPMEJZPHPM-UFFVCSGVSA-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 331.42, ALogP 5.31, HBA 2, HBD 1, PSA 50.19, QED 0.6
Compound (SMILES): O=C(O)C(CCC/C=C(\c1cccnc1)c1cccs1)c1ccccc1
InChIKey: LFYNEAKPAKCFIB-YBFXNURJSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 363.48, ALogP 5.61, HBA 3, HBD 1, PSA 50.19, QED 0.53
Compound (SMILES): Clc1ccc(C2=CCNCC2)cc1
InChIKey: SXOMHACGFSJBIO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor in bovine cerebellum using 2.0 nM [3H]haloperidol in the presence of 25 nM unlabeled spiperone
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 193.68, ALogP 2.72, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc(Cl)cc3Cl)c(Cl)c2)CC1
InChIKey: JAUMKMDGCWUQCV-XVNBXDOJSA-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 469.82, ALogP 5.5, HBA 3, HBD 0, PSA 40.62, QED 0.56
Compound (SMILES): CCCCCCCCCCCCC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: SWGZDJBPADFHDL-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 415.66, ALogP 8.14, HBA 2, HBD 1, PSA 46.17, QED 0.22
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)C/C(CC(c1ccccc1)c1ccccc1)=N\O
InChIKey: YDPXWWTXCJURFR-QLTSDVKISA-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 442.6, ALogP 7.31, HBA 3, HBD 2, PSA 61.69, QED 0.21
Compound (SMILES): Nc1nc(N/N=C\C2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XJFMHMFFBSOEPR-PNHMZMSVSA-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 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 391.43, ALogP 0, HBA 11, HBD 5, PSA 163.93, QED 0.35
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]ncc2c1
InChIKey: OTWIMDQGKSIAIJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 300.87 nM (pChEMBL 6.519999980926514)
Descriptors: MW 465.54, ALogP 2.29, HBA 6, HBD 3, PSA 125.95, QED 0.37
Compound (SMILES): CO[C@@H](C)CN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@@H]2C
InChIKey: OYOSCGNGSBDVQJ-DSIZOQBWSA-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 = 66600 nM (pChEMBL 4.179999828338623)
Descriptors: MW 289.42, ALogP 2.95, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CO[C@@H](C)CN1CC[C@@]2(C)c3ccccc3C[C@@H]1C2(C)C
InChIKey: RLCBDWAUAICANB-YJLNNSPDSA-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 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 287.45, ALogP 3.64, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: GXESHMAMLJKROZ-IAPPQJPRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]estradiol binding to human estrogen receptor alpha expressed in HeLa cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): Nc1nc(-n2cc(-c3ccc(Cl)cc3)cn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RCZJMXUMKREDMI-SCFUHWHPSA-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 443.85, ALogP 0.53, HBA 11, HBD 4, PSA 157.36, QED 0.35
Compound (SMILES): COC(C)(C)CN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: ZTYNUCIKCSFARW-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 303.45, ALogP 3.34, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]cnc2c1
InChIKey: BDCJAGQAAOPKLF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Thrombin
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 416.49, ALogP 2.4, HBA 6, HBD 3, PSA 104.7, QED 0.41
Compound (SMILES): COC1=CC(=O)C=C(Cc2ccccc2)C1=O
InChIKey: MAIUISBOEJPUCU-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tyrosine protein kinase receptor TIE-2
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 228.25, ALogP 1.84, HBA 3, HBD 0, PSA 43.37, QED 0.74
Compound (SMILES): C/C(=C\CCCCC(=O)O)c1cccnc1
InChIKey: ZRWHZDVLKYEESX-IZZDOVSWSA-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 219.28, ALogP 3.13, HBA 2, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): COc1cc(N/C(=N/c2cccc(CNC(=O)OCC3CCOC3)c2)NC#N)ccc1-c1cnco1
InChIKey: KOIJTRCYYCDKPK-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: The compound was tested for it's in vitro inhibitor potency against inosine monophosphate dehydrogenase II (IMPDH II)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 490.52, ALogP 3.78, HBA 8, HBD 3, PSA 143.03, QED 0.19
Compound (SMILES): CO[C@H](C)CN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: OYOSCGNGSBDVQJ-COCCGSRQSA-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 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 289.42, ALogP 2.95, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CC(=O)O[C@@H]1c2ccc(CN(C)C)n2-c2cc(Cl)ccc2S[C@@H]1c1ccccc1
InChIKey: HDBOSQCFXIVZDI-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 = 569 nM (pChEMBL 6.25)
Descriptors: MW 426.97, ALogP 5.64, HBA 5, HBD 0, PSA 34.47, QED 0.51
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CC[C@H](NC(=O)CCc2ccc(OS(=O)(=O)O)cc2)C1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WDLOTEQZLXZCSI-LTLCPEALSA-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 947.04, ALogP 0.57, HBA 11, HBD 9, PSA 325.59, QED 0.04
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](CCCC)NC(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WLTSODCLBUFUDX-MEBUQTMISA-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 977.11, ALogP 1.65, HBA 11, HBD 10, PSA 334.38, QED 0.03
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GUXRAKLYIXOIFQ-MQDBWYGVSA-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 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 977.11, ALogP 1.5, HBA 11, HBD 10, PSA 334.38, QED 0.04
Compound (SMILES): CCOC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: ZPVLTIXYQGANFL-IDTAVKCVSA-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 405.37, ALogP -1.62, HBA 13, HBD 4, PSA 183.66, QED 0.36
Compound (SMILES): Nc1nc(-c2cnn(CC3CCCCC3)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BWUDUNHQQNVAHC-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 429.48, ALogP 0.46, HBA 11, HBD 4, PSA 157.36, QED 0.45
Compound (SMILES): CCCCc1c(C)nn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1C
InChIKey: IHXIAXRXTMYWSM-SCFUHWHPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Receptor binding affinity for the adenosine A2A receptor were determined using [3H]ZM-241385 as a radioligand in pig
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 417.47, ALogP 0.17, HBA 11, HBD 4, PSA 157.36, QED 0.44
Compound (SMILES): CCCc1c(C)nn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1C
InChIKey: ZTJVUGPKJYWOLL-LSCFUAHRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Receptor binding affinity for the adenosine A2A receptor were determined using [3H]ZM-241385 as a radioligand in pig
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 403.44, ALogP -0.22, HBA 11, HBD 4, PSA 157.36, QED 0.45
Compound (SMILES): Cc1ccc(-c2cnn(-c3nc(N)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)c2)cc1
InChIKey: SMHXFNFQIACRLB-NVQRDWNXSA-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 423.43, ALogP 0.18, HBA 11, HBD 4, PSA 157.36, QED 0.36
Compound (SMILES): COc1ccc(-c2cnn(-c3nc(N)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)c2)cc1
InChIKey: BJLRXPIBFWXVOO-NVQRDWNXSA-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 439.43, ALogP -0.12, HBA 12, HBD 4, PSA 166.59, QED 0.33
Compound (SMILES): O=C(O)CCCC/C=C(\c1cccnc1)c1ccc2ccccc2c1
InChIKey: SEQKJPMEJZPHPM-FBHDLOMBSA-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 331.42, ALogP 5.31, HBA 2, HBD 1, PSA 50.19, QED 0.6
Compound (SMILES): O=C(O)CCCCCCCCC/C=C(/c1ccccc1)c1cccnc1
InChIKey: XIYFMEOWONPLQF-JWGURIENSA-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 351.49, ALogP 6.11, HBA 2, HBD 1, PSA 50.19, QED 0.47
Compound (SMILES): O=C(O)CCCCCCCC/C=C(/c1ccccc1)c1cccnc1
InChIKey: OILGTIRDDCJSRB-QNGOZBTKSA-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 337.46, ALogP 5.72, HBA 2, HBD 1, PSA 50.19, QED 0.53
Compound (SMILES): COc1cc(NC(=N)Nc2cccc(C)c2)ccc1-c1cnco1
InChIKey: QSBJKXQQUKPCMI-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: The compound was tested for it's in vitro inhibitor potency against inosine monophosphate dehydrogenase II (IMPDH II)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 322.37, ALogP 4.12, HBA 4, HBD 3, PSA 83.17, QED 0.5
Compound (SMILES): COC1=CC(=O)C(N[C@@H](CO)C(=O)O)=CC1=O
InChIKey: DAIODCQFXXBJKC-LURJTMIESA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 receptor kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 241.2, ALogP -1.41, HBA 6, HBD 3, PSA 112.93, QED 0.51
Compound (SMILES): CC(O)C(/N=C1/C=C(O)/C(=N\C(C(=O)O)C(C)O)C=C1O)C(=O)O
InChIKey: QHXCLHGUXMHBOH-DUGOVBPYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 342.3, ALogP -0.57, HBA 8, HBD 6, PSA 180.24, QED 0.35
Compound (SMILES): CO[C@@H](C)CN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2C
InChIKey: OYOSCGNGSBDVQJ-DECQCQTCSA-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 289.42, ALogP 2.95, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CCCCCCCCCCCCC(=O)N1CCCCC1CNC(=O)[C@@H](N)CCCCN
InChIKey: HXQRGYNEDCHJPJ-WCSIJFPASA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P05696
Assay: Effect of PMA on inhibition of PKC alpha (Protein kinase C)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 438.7, ALogP 4.25, HBA 4, HBD 3, PSA 101.45, QED 0.28
Compound (SMILES): CN(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: SWJYEZLPKNELRP-GOSISDBHSA-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 369.85, ALogP 3.25, HBA 2, HBD 2, PSA 65.2, QED 0.72
Compound (SMILES): O=C(O)CCCCC/C=C(/c1ccccc1)c1cccnc1
InChIKey: WSPYFANRPUFZCC-PDGQHHTCSA-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 295.38, ALogP 4.55, HBA 2, HBD 1, PSA 50.19, QED 0.73
Compound (SMILES): COc1cc(N/C(=N/c2cccc(CNC(=O)NCC3CCCO3)c2)NC#N)ccc1-c1cnco1
InChIKey: IONDQCDXEHOPKD-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 489.54, ALogP 3.5, HBA 7, HBD 4, PSA 145.83, QED 0.16
Compound (SMILES): O=C(O)CC/C=C(/c1ccccc1)c1cccnc1
InChIKey: KZNQAVSWJQUGFG-DHDCSXOGSA-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 253.3, ALogP 3.38, HBA 2, HBD 1, PSA 50.19, QED 0.89
Compound (SMILES): CCCCNC(=O)c1cccc(N/C(=N/c2ccc(-c3cnco3)c(OC)c2)NC#N)c1
InChIKey: JKMGTVKAENOREX-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 432.48, ALogP 4.05, HBA 6, HBD 3, PSA 124.57, QED 0.16
Compound (SMILES): COc1cc(N/C(=N/c2cccc(C/N=C(\NC#N)Oc3ccccc3)c2)NC#N)ccc1-c1cnco1
InChIKey: LSKFFIRDEWEEBM-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 506.53, ALogP 4.53, HBA 8, HBD 3, PSA 152.88, QED 0.14
Compound (SMILES): CCN(CC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: YQUCNOUQEZHVSC-JMJZKYOTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B virus sialidase activity 
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 299.33, ALogP -0.95, HBA 5, HBD 3, PSA 121.96, QED 0.6
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N(C)C
InChIKey: YBJOBBMCPNXAPT-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 271.27, ALogP -1.73, HBA 5, HBD 3, PSA 121.96, QED 0.56
Compound (SMILES): CO[C@H](C)CN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: OYOSCGNGSBDVQJ-OBQMCUGOSA-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 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 289.42, ALogP 2.95, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): COc1cc(N/C(=N/c2cccc(CO)c2)NC#N)ccc1-c1cnco1
InChIKey: KNKXCJNHNCVVTQ-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 363.38, ALogP 3.01, HBA 6, HBD 3, PSA 115.7, QED 0.28
Compound (SMILES): NC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: NQRSQXXWXGXYDU-HTVVRFAVSA-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 376.33, ALogP -2.7, HBA 12, HBD 5, PSA 200.45, QED 0.32
Compound (SMILES): COC1=CC(=O)C=CC1=O
InChIKey: ZJKWJHONFFKJHG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 receptor kinase
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 138.12, ALogP 0.22, HBA 3, HBD 0, PSA 43.37, QED 0.49
Compound (SMILES): Nc1nc(-c2cnn(CCCc3ccccc3)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: NKWVNJJZYXEHKE-UVLLPENVSA-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 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 451.49, ALogP 0.52, HBA 11, HBD 4, PSA 157.36, QED 0.31
Compound (SMILES): O=C(O)CCCCCCC/C=C(/c1ccccc1)c1cccnc1
InChIKey: JUQQBSODJNVOJH-ZHZULCJRSA-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 323.44, ALogP 5.33, HBA 2, HBD 1, PSA 50.19, QED 0.6
Compound (SMILES): O=C(O)CCC/C=C(/c1ccccc1)c1cccnc1
InChIKey: LGQXDYPRBCGYPV-YBEGLDIGSA-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 267.33, ALogP 3.77, HBA 2, HBD 1, PSA 50.19, QED 0.81
Compound (SMILES): O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O
InChIKey: RNBGYGVWRKECFJ-ARQDHWQXSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin)
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 340.11, ALogP -2.99, HBA 8, HBD 7, PSA 203.44, QED 0.24
Compound (SMILES): COc1cc(N/C(=N/c2cccc(OCCOc3ccccc3)c2)NC#N)ccc1-c1cnco1
InChIKey: KRSNGCZNJKNWJD-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 469.5, ALogP 4.98, HBA 7, HBD 2, PSA 113.93, QED 0.12
Compound (SMILES): CO[C@@H](C)CN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: OYOSCGNGSBDVQJ-UHIXZJCNSA-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 nM (pChEMBL 9)
Descriptors: MW 289.42, ALogP 2.95, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): COc1cc(N/C(=N/c2cccc(CNC(=O)O[C@H]3CCOC3)c2)NC#N)ccc1-c1cnco1
InChIKey: AMZWJMVHRUVIEY-IBGZPJMESA-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 476.49, ALogP 3.54, HBA 8, HBD 3, PSA 143.03, QED 0.2
Compound (SMILES): Nc1nc(-c2cnn(CCC3CCCCC3)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OTOIUXZTJYMLMD-VGKBRBPRSA-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 443.51, ALogP 0.85, HBA 11, HBD 4, PSA 157.36, QED 0.43
Compound (SMILES): CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: LZPZPHGJDAGEJZ-AKAIJSEGSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human recombinant adenosine receptor A2b by cAMP assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.36, ALogP -2.43, HBA 12, HBD 5, PSA 186.46, QED 0.32
Compound (SMILES): Cc1cc(-c2ccccc2)nn1-c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: PIZIIIADJBXLAX-NVQRDWNXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Receptor binding affinity for the adenosine A2A receptor were determined using [3H]ZM-241385 as a radioligand in pig
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 423.43, ALogP 0.18, HBA 11, HBD 4, PSA 157.36, QED 0.36
Compound (SMILES): CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2ccccc2[nH]1
InChIKey: QHLOERMHEQAPEA-SFHVURJKSA-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 335.41, ALogP 2.6, HBA 2, HBD 2, PSA 65.2, QED 0.75
Compound (SMILES): CNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: CANNRPPLWMPZEB-MRXNPFEDSA-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 355.83, ALogP 2.91, HBA 2, HBD 3, PSA 73.99, QED 0.66
Compound (SMILES): CCNC(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: QUVHYGBJORPKPR-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 271.27, ALogP -1.68, HBA 5, HBD 4, PSA 130.75, QED 0.48
Compound (SMILES): CCc1ccc(C(=O)O)cc1
InChIKey: ZQVKTHRQIXSMGY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 150.18, ALogP 1.95, HBA 1, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): CCOC(=O)N/C(=N\c1ccc(-c2cnco2)c(OC)c1)Nc1cccc(C)c1
InChIKey: RLHYPDKISNYQQA-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 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 394.43, ALogP 4.5, HBA 6, HBD 2, PSA 97.98, QED 0.49
Compound (SMILES): Nc1nc(-c2cnn(CCc3ccccc3)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: GAQVVAKOAPHOLM-VGKBRBPRSA-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 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 437.46, ALogP 0.13, HBA 11, HBD 4, PSA 157.36, QED 0.33
Compound (SMILES): CO[C@H](C)CN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2C
InChIKey: OYOSCGNGSBDVQJ-HLNSBACISA-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 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 289.42, ALogP 2.95, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CS[C@@H](C)CN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2C
InChIKey: AVARGYDBMBNCKN-DECQCQTCSA-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 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 305.49, ALogP 3.67, HBA 3, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: CANNRPPLWMPZEB-INIZCTEOSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 355.83, ALogP 2.91, HBA 2, HBD 3, PSA 73.99, QED 0.66
Compound (SMILES): CN(C)C(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Br)ccc2[nH]1
InChIKey: UCDOSTOAQKIEFW-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 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 444.33, ALogP 2.72, HBA 3, HBD 3, PSA 85.43, QED 0.55
Compound (SMILES): Cc1cc2cccnc2c2ncccc12
InChIKey: UJAQYOZROIFQHO-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 194.24, ALogP 3.09, HBA 2, HBD 0, PSA 25.78, QED 0.51
Compound (SMILES): Clc1cc2cccnc2c2ncccc12
InChIKey: XDUUQOQFSWSZSM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 214.66, ALogP 3.44, HBA 2, HBD 0, PSA 25.78, QED 0.54
Compound (SMILES): CN(C)C(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(F)ccc2[nH]1
InChIKey: PFPGCCFOJGKUAH-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 383.42, ALogP 2.1, HBA 3, HBD 3, PSA 85.43, QED 0.61
Compound (SMILES): COc1cc(NC(=N)NC(=O)c2ccccc2)ccc1-c1cnco1
InChIKey: UMNGRYNYSPGNQS-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 336.35, ALogP 3.13, HBA 5, HBD 3, PSA 100.24, QED 0.5
Compound (SMILES): COc1cc(N/C(=N/c2cccc(C)c2)NC(C)=O)ccc1-c1cnco1
InChIKey: FPASGDPJCWSEJP-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 364.41, ALogP 3.89, HBA 5, HBD 2, PSA 88.75, QED 0.54
Compound (SMILES): COCC(CCC/C=C(\c1ccccc1)c1cccnc1)C(=O)O
InChIKey: ZZIPSMYMPYBWER-XDHOZWIPSA-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 325.41, ALogP 4.03, HBA 3, HBD 1, PSA 59.42, QED 0.71
Compound (SMILES): Nc1nc(-c2cnn(Cc3ccccc3)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: AMAIHVYPJNVOIU-KHTYJDQRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB MECA from recombinant human adenosine A3 receptor expressed in HEK cells
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 423.43, ALogP -0.07, HBA 11, HBD 4, PSA 157.36, QED 0.34
Compound (SMILES): CON/C(=N\c1ccc(-c2cnco2)c(OC)c1)Nc1cccc(C)c1
InChIKey: VJWRWIQRDNLNMD-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 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 352.39, ALogP 3.91, HBA 5, HBD 2, PSA 80.91, QED 0.41
Compound (SMILES): CCCCCCCCCCn1cc(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cn1
InChIKey: XABAQSNFYMDQNG-DYVMYPEFSA-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 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 473.58, ALogP 2.02, HBA 11, HBD 4, PSA 157.36, QED 0.29
Compound (SMILES): O=C(O)CCCC/C=C(/c1ccccc1)c1ccncc1
InChIKey: LTONXWVJNJCULL-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.36, ALogP 4.16, HBA 2, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: SWJYEZLPKNELRP-SFHVURJKSA-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 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 369.85, ALogP 3.25, HBA 2, HBD 2, PSA 65.2, QED 0.72
Compound (SMILES): CN(C)C(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: HINJNZFCMLSBCI-PKOBYXMFSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human recombinant liver glycogen phosphorylase A expressed in baculovirus infected Sf9 insect cells assessed as release of phosphate from glucose-1- phosphate in presence of 7.5 mM glucose by malachite green based assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 399.88, ALogP 2.61, HBA 3, HBD 3, PSA 85.43, QED 0.6
Compound (SMILES): CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(F)ccc2[nH]1
InChIKey: BVJQHZJRYOJQIJ-SFHVURJKSA-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 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 353.4, ALogP 2.74, HBA 2, HBD 2, PSA 65.2, QED 0.74
Compound (SMILES): CCCCCn1cc(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cn1
InChIKey: SZQIRVBJFJWUEK-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 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 403.44, ALogP 0.07, HBA 11, HBD 4, PSA 157.36, QED 0.4
Compound (SMILES): CC(C)n1cc(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cn1
InChIKey: GLFBSTDOMFXICF-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 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 375.39, ALogP -0.54, HBA 11, HBD 4, PSA 157.36, QED 0.47
Compound (SMILES): Cn1cc(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cn1
InChIKey: AMMBIFRFVRSMSP-AKAIJSEGSA-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 347.34, ALogP -1.58, HBA 11, HBD 4, PSA 157.36, QED 0.44
Compound (SMILES): Nc1nc(-c2cn[nH]c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: SARCUIHUUGEKRL-HTVVRFAVSA-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 333.31, ALogP -1.59, HBA 10, HBD 5, PSA 168.22, QED 0.38
Compound (SMILES): CC(C)(O)C(CCC/C=C(\c1ccccc1)c1cccnc1)C(=O)O
InChIKey: OHSYBHSJIOQOHT-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 339.44, ALogP 4.16, HBA 3, HBD 2, PSA 70.42, QED 0.71
Compound (SMILES): CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O
InChIKey: NIDXIPGDCIYKEC-CGTJXYLNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B virus sialidase activity 
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 431.49, ALogP -0.02, HBA 5, HBD 4, PSA 160.34, QED 0.32
Compound (SMILES): CNC(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: FUWOAWGBBOGTCF-UIISKDMLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B sialidase (neuraminidase)
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 257.25, ALogP -2.07, HBA 5, HBD 4, PSA 130.75, QED 0.46
Compound (SMILES): O=C(O)C(CCC/C=C(\c1ccccc1)c1cccnc1)C1(O)CCCC1
InChIKey: RMGIQMMAMCZIQM-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 365.47, ALogP 4.69, HBA 3, HBD 2, PSA 70.42, QED 0.67
Compound (SMILES): C=CCCCn1cc(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cn1
InChIKey: MJLSFASCYUXQKU-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 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 401.43, ALogP -0.15, HBA 11, HBD 4, PSA 157.36, QED 0.31
Compound (SMILES): Cc1ccnc(-c2cc(C)ccn2)c1
InChIKey: NBPGPQJFYXNFKN-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 184.24, ALogP 2.76, HBA 2, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): O=C(O)CCCC/C=C(/c1ccccc1)c1ccccn1
InChIKey: ARNDMJXDENKTCS-WJDWOHSUSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.36, ALogP 4.16, HBA 2, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Br)ccc2[nH]1
InChIKey: GGOIDPYRTBHTPO-SFHVURJKSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 414.3, ALogP 3.36, HBA 2, HBD 2, PSA 65.2, QED 0.67
Compound (SMILES): O=C(CC(O)C(=O)O)c1cccc(Cl)c1
InChIKey: KVBQYDKDYQZJQR-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat liver KYN 3-OHase.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 228.63, ALogP 1.36, HBA 3, HBD 2, PSA 74.6, QED 0.76
Compound (SMILES): CN(CC(=O)N[C@@H](CCCCN)B(O)O)C(=O)CCCc1ccccc1
InChIKey: ZIHZOSOFNXOFCF-INIZCTEOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of thrombin.
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 363.27
Compound (SMILES): CN(CC(=O)N[C@@H](CCCCN)B(O)O)C(=O)Cc1ccccc1
InChIKey: VPLBUOGKJQGYQO-AWEZNQCLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of thrombin.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 335.21
Compound (SMILES): CCOC(=O)CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: RVAOXOAMYXAESW-DMEFTLKTSA-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 462.42, ALogP -2.5, HBA 14, HBD 5, PSA 212.76, QED 0.23
Compound (SMILES): CN/C(=N\c1ccc(-c2cnco2)c(OC)c1)Nc1cccc(C)c1
InChIKey: BZFHPWSCQJWRNP-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 336.4, ALogP 3.98, HBA 4, HBD 2, PSA 71.68, QED 0.56
Compound (SMILES): COc1cc(N/C(=N/c2cccc(C)c2)NC#N)ccc1-c1cnco1
InChIKey: BHXLCGSRWZLZDB-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 347.38, ALogP 3.83, HBA 5, HBD 2, PSA 95.47, QED 0.32
Compound (SMILES): COc1cc(N/C(=N/c2ccccn2)NC#N)ccc1-c1cnco1
InChIKey: MKUHKXOAMJARPH-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 334.34, ALogP 2.92, HBA 6, HBD 2, PSA 108.36, QED 0.33
Compound (SMILES): COc1cc(N/C(=N/c2cccnc2)NC#N)ccc1-c1cnco1
InChIKey: XBUMIYPTGRFOGA-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 334.34, ALogP 2.92, HBA 6, HBD 2, PSA 108.36, QED 0.33
Compound (SMILES): CC1C(c2ccc(F)cc2)=C(c2ccc(S(C)(=O)=O)cc2)ON1C
InChIKey: CARDZWUJKAFXIX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 using arachidonic acid as substrate by EIA
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 347.41, ALogP 3.36, HBA 4, HBD 0, PSA 46.61, QED 0.85
Compound (SMILES): C#CCC(CCC/C=C(\c1ccccc1)c1cccnc1)C(=O)O
InChIKey: NPRFWBSSEJXAEN-XSFVSMFZSA-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 319.4, ALogP 4.41, HBA 2, HBD 1, PSA 50.19, QED 0.58
Compound (SMILES): CCCCN(CCC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: FIZVYICXTDGLOE-IACUBPJLSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 341.41, ALogP 0.22, HBA 5, HBD 3, PSA 121.96, QED 0.58
Compound (SMILES): CCCCN(CCCC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O
InChIKey: LCFSIJBXLXMEAM-NWANDNLSSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 397.48, ALogP -0.07, HBA 5, HBD 4, PSA 160.34, QED 0.3
Compound (SMILES): C=CCC(CCC/C=C(\c1ccccc1)c1cccnc1)C(=O)O
InChIKey: VOWAZKMGCOSKBT-XSFVSMFZSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 321.42, ALogP 4.96, HBA 2, HBD 1, PSA 50.19, QED 0.52
Compound (SMILES): O=C(O)CCCC/C=C(/c1cccnc1)c1nccs1
InChIKey: RHYLTJAYGMTSBA-MLPAPPSSSA-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 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 288.37, ALogP 3.61, HBA 4, HBD 1, PSA 63.08, QED 0.79