lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)Cc1noc2ccccc12
InChIKey: UBQNRHZMVUUOMG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Mean inhibitory constant towards human carbonic anhydrase II determined by stopped-flow method after 1 hr of incubation
Measurement: Ki = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 212.23, ALogP 0.62, HBA 4, HBD 1, PSA 86.19, QED 0.79
Compound (SMILES): Fc1ccc(C(OCCN2CCN(C/C=C/c3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: DASHZBBQOARCMQ-QPJJXVBHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dopamine on synaptosomes obtained from rat caudate.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 448.56, ALogP 5.4, HBA 3, HBD 0, PSA 15.71, QED 0.44
Compound (SMILES): CCCn1c(=O)n(CC)c(=O)c2[nH]cnc21
InChIKey: UUNPXVUWXYVOOY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Affinity against adenosine A2 receptor in the brain membranes measured by the displacement of [3H]-CPX
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 222.25, ALogP 0.32, HBA 5, HBD 1, PSA 72.68, QED 0.81
Compound (SMILES): N[C@@H](COS(=O)(=O)O)C(=O)O
InChIKey: LFZGUGJDVUUGLK-REOHCLBHSA-N
Target: Cystine/glutamate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPY5
Assay: Inhibition of amino acid transport system xc-
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 185.16, ALogP -1.78, HBA 5, HBD 3, PSA 126.92, QED 0.44
Compound (SMILES): NC(N)=NCCC[C@@H](CCl)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1
InChIKey: BRZYOTMFHLERHD-BBWFWOEESA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory concentration against coagulation factor VIIa
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 422.96, ALogP 0.32, HBA 4, HBD 4, PSA 139.83, QED 0.19
Compound (SMILES): O=C(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIKey: RBFITAWVAXQBNB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition of [3H]-labeled dopamine (DA) in rat.
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 428.58, ALogP 4.68, HBA 4, HBD 0, PSA 32.78, QED 0.44
Compound (SMILES): O=C(O)CCCC/C=C(/c1ccccc1)c1cccnc1
InChIKey: UWPBQLKEHGGKKD-BOPFTXTBSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Thromboxane A2 synthase inhibitory activity was measured from inhibition of thromboxane B2 production in human platelet microsomes
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 281.36, ALogP 4.16, HBA 2, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): Nc1ccccc1S(=O)(=O)CC(N)C(=O)O
InChIKey: JJUXYMMPJKOKBD-UHFFFAOYSA-N
Target: Kynureninase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16719
Assay: Compound was tested for the binding affinity against bacterial kynureninase
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 244.27, ALogP -0.55, HBA 5, HBD 3, PSA 123.48, QED 0.61
Compound (SMILES): NCCCCCNC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: BOPFKNIUSGFFMZ-QBLDGPCBSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity for human receptor subtype hSSTR3.
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 677.89, ALogP 6.93, HBA 7, HBD 3, PSA 99.99, QED 0.08
Compound (SMILES): NCCCCCOC[C@@H]1O[C@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2c[nH]cn2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIKey: OGKLLMOSPWTKLM-MHIGEHEBSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity for human receptor subtype hSSTR3.
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 668.84, ALogP 6.08, HBA 8, HBD 3, PSA 125.87, QED 0.09
Compound (SMILES): CN1CC2C(=O)C(C1)C(c1ccccn1)N(C)C2c1ccccn1
InChIKey: PPWRNXJJIWDLMG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity towards KOR (Opioid receptor kappa 1) using [3H]CI977 as radioligand in rat brain
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 322.41, ALogP 1.95, HBA 5, HBD 0, PSA 49.33, QED 0.85
Compound (SMILES): COc1cccc(Sc2c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c3cc(OC)c(OC)cc23)c1
InChIKey: XPUJKHFCHQYTEQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of ET- 1 stimulated arachidonic acid release (AAR) in cultured rabbit renal vascular smooth muscle cells expressing the endothelin A receptor.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 493.54, ALogP 5.29, HBA 8, HBD 1, PSA 88.38, QED 0.35
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@H](O)CN=[N+]=[N-]
InChIKey: GEXRPFUOLASCKI-KQZFZZGISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin at pH 7.4
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 626.76, ALogP 3.06, HBA 8, HBD 6, PSA 214.43, QED 0.1
Compound (SMILES): COc1cc2c(Sc3ccc4c(c3)OCO4)c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c2cc1OCc1ccccc1
InChIKey: DYHGVCADLVCJGZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of ET- 1 stimulated arachidonic acid release (AAR) in cultured rabbit renal vascular smooth muscle cells expressing the endothelin A receptor.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 583.62, ALogP 6.58, HBA 9, HBD 1, PSA 97.61, QED 0.21
Compound (SMILES): Fc1ccccc1N1CCN(Cc2c[nH]c3ncccc23)CC1
InChIKey: OOKNJSVAHXTYKL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity to cloned rat Dopamine receptor D3 measured by displacement of the radioligand [3H]sulpiride
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 310.38, ALogP 3.02, HBA 3, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): O=C(O)Cc1cccnc1C(=O)O
InChIKey: HQPMJFFEXJELOQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 181.15, ALogP 0.41, HBA 3, HBD 2, PSA 87.49, QED 0.7
Compound (SMILES): O=C1/C(=C/c2ccccc2)CCCc2ccccc21
InChIKey: HXWPCHWOKIESFJ-DTQAZKPQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 248.32, ALogP 4.29, HBA 1, HBD 0, PSA 17.07, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)cc1
InChIKey: NSQNZEUFHPTJME-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 401.8, ALogP 3.86, HBA 4, HBD 1, PSA 77.98, QED 0.72
Compound (SMILES): N=C(N)NCCC[C@@H](CCl)NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12
InChIKey: JSPAUBUYPPZXSG-BBTUJRGHSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory concentration against coagulation factor VIIa
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 436, ALogP 0.61, HBA 5, HBD 5, PSA 123.5, QED 0.17
Compound (SMILES): c1ccc(-c2ccc(N3CCN(Cc4c[nH]c5ncccc45)CC3)cc2)cc1
InChIKey: KGZWRXWYLPRJCF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity to cloned rat Dopamine receptor D3 measured by displacement of the radioligand [3H]sulpiride
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.48, ALogP 4.55, HBA 3, HBD 1, PSA 35.16, QED 0.57
Compound (SMILES): CCCc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: QRQZDZPCRVUFNL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity to cloned rat Dopamine receptor D3 measured by displacement of the radioligand [3H]sulpiride
Measurement: Ki = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 334.47, ALogP 3.84, HBA 3, HBD 1, PSA 35.16, QED 0.77
Compound (SMILES): CCc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: FKHBXKAEVUTBRK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity to cloned rat Dopamine receptor D3 measured by displacement of the radioligand [3H]sulpiride
Measurement: Ki = 1692 nM (pChEMBL 5.769999980926514)
Descriptors: MW 320.44, ALogP 3.45, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(Cc2c[nH]c3ncccc23)CC1
InChIKey: IDBBDQXTEVOOKW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity to cloned rat Dopamine receptor D3 measured by displacement of the radioligand [3H]sulpiride
Measurement: Ki = 668 nM (pChEMBL 6.170000076293945)
Descriptors: MW 322.41, ALogP 2.89, HBA 4, HBD 1, PSA 44.39, QED 0.8
Compound (SMILES): C=Cc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: HGWVDBLPHYBBTH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity to cloned rat Dopamine receptor D3 measured by displacement of the radioligand [3H]sulpiride
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.42, ALogP 3.53, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): FC(F)(F)c1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: BFQIOOYNLCWKIJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity to cloned rat Dopamine receptor D3 measured by displacement of the radioligand [3H]sulpiride
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.38, ALogP 3.9, HBA 3, HBD 1, PSA 35.16, QED 0.77
Compound (SMILES): COc1cc(Sc2c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c3cc4c(cc23)OCO4)cc(OC)c1OC
InChIKey: FDDMPZZHBROSPE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of ET- 1 stimulated arachidonic acid release (AAR) in cultured rabbit renal vascular smooth muscle cells expressing the endothelin A receptor.
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 537.55, ALogP 5.02, HBA 10, HBD 1, PSA 106.84, QED 0.33
Compound (SMILES): COc1cc2c(Sc3ccc4c(c3)OCO4)c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c2cc1OC
InChIKey: NQDCDWVUSPOECA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of ET- 1 stimulated arachidonic acid release (AAR) in cultured rabbit renal vascular smooth muscle cells expressing the endothelin A receptor.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 507.52, ALogP 5.01, HBA 9, HBD 1, PSA 97.61, QED 0.37
Compound (SMILES): CSc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: TYDSNTMUQPPTLL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity to cloned rat Dopamine receptor D3 measured by displacement of the radioligand [3H]sulpiride
Measurement: Ki = 45.7 nM (pChEMBL 7.340000152587891)
Descriptors: MW 338.48, ALogP 3.61, HBA 4, HBD 1, PSA 35.16, QED 0.74
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCC2CC[C@@](N)(Cc3ccccc3)CN21)C(=O)c1nc2ccccc2s1
InChIKey: MJPRZTFMWHJGMK-FFILHAAMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against Coagulation factor Xa
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 547.73, ALogP 2.79, HBA 7, HBD 5, PSA 150.22, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)c1nc2ccccc2s1
InChIKey: WQDOEYAJPUSQCH-RXYILKCJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against Coagulation factor Xa
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 548.72, ALogP 1.86, HBA 8, HBD 5, PSA 153.46, QED 0.11
Compound (SMILES): Cc1ccccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: QGNNQDAQBISHQG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 381.38, ALogP 3.51, HBA 4, HBD 1, PSA 77.98, QED 0.75
Compound (SMILES): CN1CCN(c2ncc(-c3cc(Cl)cc(Cl)c3Cl)c(N)n2)CC1
InChIKey: PDOCBJADCWMDGL-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Sodium channel block, determined by % block of [14C]guanidinium flux in CHO line expressing rat type IIA sodium channels derived from rat brain
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 372.69, ALogP 3.44, HBA 5, HBD 1, PSA 58.28, QED 0.82
Compound (SMILES): COC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(Cl)cc2)c1Cl
InChIKey: MEBSTASXWKTLJD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 426.28, ALogP 3.28, HBA 6, HBD 1, PSA 104.28, QED 0.65
Compound (SMILES): Cn1cncc1CN(Cc1cccc(C#N)c1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: IQZCODLAPFPVNS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using [3H]farnesyldiphosphate
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 453.55, ALogP 6.19, HBA 5, HBD 0, PSA 68.64, QED 0.31
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C
InChIKey: JQOFUZAKCVQZTH-CIEVZJJWSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: The compound was tested for inhibition of carboxyl protease (pepsin) inhibition
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 498.71, ALogP 2.12, HBA 5, HBD 5, PSA 136.63, QED 0.22
Compound (SMILES): COc1ccc(Sc2c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c3cc4c(cc23)OCO4)cc1OC
InChIKey: QLKHVLXMFAFDAZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of ET- 1 stimulated arachidonic acid release (AAR) in cultured rabbit renal vascular smooth muscle cells expressing the endothelin A receptor.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 507.52, ALogP 5.01, HBA 9, HBD 1, PSA 97.61, QED 0.37
Compound (SMILES): CC(C)=CC[C@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: NEZONWMXZKDMKF-JTQLQIEISA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of PKM2 (unknown origin)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 288.3, ALogP 2.12, HBA 5, HBD 3, PSA 94.83, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccc(C(=O)O)cc2)cc1
InChIKey: UIYSOVBHBZVODQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.37, ALogP 2.82, HBA 5, HBD 2, PSA 115.28, QED 0.69
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CN2CCC1CC2
InChIKey: FEROPKNOYKURCJ-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity for 5-hydroxytryptamine 3 receptor by displacement of [3H](R)-zacopride from ondansetron-treated NG-108-15 cell membranes
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 309.8, ALogP 1.75, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): NCCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: XESWSTANEUBVSE-QBLDGPCBSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity for human receptor subtype hSSTR3.
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 678.87, ALogP 7.35, HBA 7, HBD 2, PSA 97.19, QED 0.08
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCC(c2ccccc2)C1
InChIKey: YRBNPVDPNYJOMH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 of rat striatum using [3H]SCH-23390
Measurement: Ki = 12502 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.5, ALogP 3.1, HBA 4, HBD 0, PSA 57.69, QED 0.72
Compound (SMILES): O=C1c2ccccc2CN1CCCCN1CCC(c2ccc(Cl)cc2)C1
InChIKey: DITXJRIVUJRJED-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 of rat striatum using [3H]SCH-23390
Measurement: Ki = 1622 nM (pChEMBL 5.789999961853027)
Descriptors: MW 368.91, ALogP 4.57, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): O=C1CCCCC1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: QCSMZUDZLGLVEL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI55 from DAT in rat brain synaptosomes
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 442.55, ALogP 4.45, HBA 4, HBD 0, PSA 32.78, QED 0.6
Compound (SMILES): O=C(c1cccc(CN2CCC(c3ccc(Cl)cc3)C2)c1)N1CCCCC1
InChIKey: QGXORMKPUWUKLI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 of rat striatum using [3H]SCH-23390
Measurement: Ki = 37581 nM (pChEMBL 4.420000076293945)
Descriptors: MW 382.94, ALogP 4.96, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): O=C(c1cccc(CN2CCC(c3ccccc3)C2)c1)N1CCCCC1
InChIKey: GSDNUWIKENUUCL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 of rat striatum using [3H]SCH-23390
Measurement: Ki = 88099 nM (pChEMBL 4.050000190734863)
Descriptors: MW 348.49, ALogP 4.3, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CCCOc1ccccc1-c1nc2[nH]nnc2c(=O)[nH]1
InChIKey: REZGGXNDEMKIQB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 (PDE5) from porcine platelets, range 0.733-1.68
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 271.28, ALogP 1.5, HBA 5, HBD 2, PSA 96.55, QED 0.75
Compound (SMILES): O=C(O)/C=C/c1ccccc1Oc1ccc(Cl)cc1Cl
InChIKey: WJSWWRWWSHTCGS-VMPITWQZSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 62700 nM (pChEMBL 4.199999809265137)
Descriptors: MW 309.15, ALogP 4.88, HBA 2, HBD 1, PSA 46.53, QED 0.82
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccco3)nc(N)c2cc1OC
InChIKey: ILQHFOKYOSAZBJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonistic affinity against Alpha-1A adrenergic receptor was determined in isolated prostatic vas deferens tissue from rat
Measurement: Kd = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 441.53, ALogP 3.59, HBA 8, HBD 1, PSA 106.95, QED 0.45
Compound (SMILES): CCCCC(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CCc2c(Br)cccc2C1
InChIKey: WVBIKKISLVDOOW-DBNFJDLDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin receptor hMC4R by using radioligand NDP-MSH; not determined
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 899.89, ALogP 2.06, HBA 7, HBD 9, PSA 268.78, QED 0.03
Compound (SMILES): Cc1ccc(-c2c(C#N)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: PECOITPCKXVJMZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 338.39, ALogP 2.37, HBA 5, HBD 1, PSA 101.77, QED 0.79
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)C(F)(F)F
InChIKey: PLWROONZUDKYKG-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of fatty acid amide hydrolase; range =. 23-3 uM
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 356.47, ALogP 7.26, HBA 1, HBD 0, PSA 17.07, QED 0.24
Compound (SMILES): CSc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1C
InChIKey: VZFOLZSIMZZIKN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 427.47, ALogP 4.24, HBA 5, HBD 1, PSA 77.98, QED 0.63
Compound (SMILES): CS(=O)(=O)c1cnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(Cl)cc1
InChIKey: SGVCPVBBMCJFLT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.89, ALogP 2.24, HBA 6, HBD 1, PSA 112.12, QED 0.71
Compound (SMILES): Cn1c(/C=C/C(=O)NO)ccc1C(=O)c1ccccc1
InChIKey: VDSFWUDGISKABA-CSKARUKUSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of maize Histone deacetylase 2
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 270.29, ALogP 1.77, HBA 4, HBD 2, PSA 71.33, QED 0.38
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)NO)C1CCCC1)C(C)(C)C
InChIKey: QXLMMZHXXOWCDY-OWCLPIDISA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 383.53, ALogP 2.24, HBA 4, HBD 4, PSA 107.53, QED 0.38
Compound (SMILES): CN(C)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIKey: UGIVEWWIEYYZIE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 428.41, ALogP 3.41, HBA 5, HBD 1, PSA 81.22, QED 0.65
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: VNNGIYNQDQOQCJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 427.4, ALogP 3.22, HBA 6, HBD 1, PSA 96.44, QED 0.67
Compound (SMILES): CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1
InChIKey: VYVKHNNGDFVQGA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 429.56, ALogP 4.6, HBA 6, HBD 0, PSA 57.23, QED 0.34
Compound (SMILES): COc1ccc(CN2C(=O)[C@H](CS)NC(=O)[C@@H]2Cc2ccccc2)cc1
InChIKey: KIGOGXGZNGEPBS-ROUUACIJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix metalloprotease-1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 370.47, ALogP 2.06, HBA 4, HBD 2, PSA 58.64, QED 0.77
Compound (SMILES): Fc1ccc(CCN2CCN(c3[nH]cnc4c5c(Cl)cccc5nc3-4)CC2)cc1F
InChIKey: QJOQIWIRHONMSO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 427.89, ALogP 4.36, HBA 4, HBD 1, PSA 48.05, QED 0.53
Compound (SMILES): Cn1cc(/C=C/C(=O)NO)c(C(=O)c2ccccc2)c1
InChIKey: HAPBQHFALUHERQ-BQYQJAHWSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of maize Histone deacetylase 2
Measurement: IC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 270.29, ALogP 1.77, HBA 4, HBD 2, PSA 71.33, QED 0.38
Compound (SMILES): Cn1cc(/C=C/C(=O)NO)cc1C(=O)c1ccccc1
InChIKey: LZMCBCZAIVPXOG-BQYQJAHWSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of maize Histone deacetylase 2
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 270.29, ALogP 1.77, HBA 4, HBD 2, PSA 71.33, QED 0.38
Compound (SMILES): CC(C)(C)c1onc(O)c1C[C@H](N)C(=O)O
InChIKey: PIXJURSCCVBKRF-LURJTMIESA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16478
Assay: Electrophysiological data on Xenopus oocytes, expressing homomeric Ionotropic glutamate receptor ionotropic kainate 1 (GluR5)
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 228.25, ALogP 0.63, HBA 5, HBD 3, PSA 109.58, QED 0.7
Compound (SMILES): NC(=O)c1cccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2Cc1ccncc1
InChIKey: BLIMNWSQDQYNMP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 527.58, ALogP 3.77, HBA 7, HBD 1, PSA 93.17, QED 0.35
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: SITGJFUZUFHSHU-ZEQRLZLVSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of [125I]VCAMIg from VLA4 expressed in Jurkat cells
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 577.49, ALogP 4.63, HBA 5, HBD 2, PSA 113.01, QED 0.38
Compound (SMILES): N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2Br)c(Br)c1
InChIKey: GMJFVGRUYJHMCO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: compound was tested for inhibitory activity against Thrombin
Measurement: Ki = 946 nM (pChEMBL 6.019999980926514)
Descriptors: MW 470.17, ALogP 3.63, HBA 4, HBD 4, PSA 118.2, QED 0.27
Compound (SMILES): Cn1c2cccc([N+](=O)[O-])c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: DMLYJUNKHVPUCR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.47, ALogP 3.67, HBA 7, HBD 0, PSA 80.33, QED 0.34
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1
InChIKey: LOCQRDBFWSXQQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human recombinant 5HT6 receptor expressed in CHO cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 452, ALogP 4.08, HBA 6, HBD 2, PSA 70.67, QED 0.61
Compound (SMILES): CCCCC(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CCc2c(Cl)cccc2C1
InChIKey: LJSTWDBXJRHVNU-DBNFJDLDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity against human melanocortin receptor hMC1R
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 855.44, ALogP 1.95, HBA 7, HBD 9, PSA 268.78, QED 0.03
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN2CCCCC2C1
InChIKey: XGBXESVSCSHHQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: The compound was tested for the binding affinity towards human cloned 5-hydroxytryptamine 1E receptor in CHO cells, using [3H]5-HT as radioligand
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 506.09, ALogP 5.35, HBA 6, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): O=[N+]([O-])c1cccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2CCc1ccccc1
InChIKey: VIMSJHBPSQABPQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 542.59, ALogP 5.38, HBA 7, HBD 0, PSA 80.33, QED 0.19
Compound (SMILES): CCCC(C)C1(CC)C(=O)[N-]C(=S)NC1=O.[Na+]
InChIKey: AWLILQARPMWUHA-UHFFFAOYSA-M
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 = 10000 nM (pChEMBL 5)
Descriptors: MW 242.34, ALogP 1.35, HBA 3, HBD 2, PSA 58.2, QED 0.58
Compound (SMILES): Cc1ccc(C(C)C)c(O)c1
InChIKey: MGSRCZKZVOBKFT-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 150.22, ALogP 2.82, HBA 1, HBD 1, PSA 20.23, QED 0.65
Compound (SMILES): Cc1ccc(C(C)C)cc1O
InChIKey: RECUKUPTGUEGMW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in HEK293 cells assessed as increase in calcium influx by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 150.22, ALogP 2.82, HBA 1, HBD 1, PSA 20.23, QED 0.65
Compound (SMILES): Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: NLZUEZXRPGMBCV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 220.36, ALogP 4.3, HBA 1, HBD 1, PSA 20.23, QED 0.69
Compound (SMILES): CCCCCCCCCCOc1ccc(OCC(=O)COc2ccc(C(=O)O)cc2)cc1
InChIKey: BBWMRBSEGFTSQC-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human isolated cPLA2-alpha by vesicle assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 442.55, ALogP 5.93, HBA 5, HBD 1, PSA 82.06, QED 0.31
Compound (SMILES): NC(CCP(=O)(O)O)C(=O)O
InChIKey: DDOQBQRIEWHWBT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Inhibitory concentration against [3H]1 binding to recombinant human Metabotropic glutamate receptor 8
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 183.1, ALogP -1.03, HBA 3, HBD 4, PSA 120.85, QED 0.41
Compound (SMILES): NC(CCCP(=O)(O)O)C(=O)O
InChIKey: VOROEQBFPPIACJ-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Binding affinity towards AMPA receptor using [3H]AMPA as radioligand; Inactive
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 197.13, ALogP -0.64, HBA 3, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): COc1cc2nc(N(C)CCSSCCN(C)C(=O)c3ccco3)nc(N)c2cc1OC
InChIKey: NZGMDZHAJYWRGD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at native Dopamine receptor D2 in rat striatum by [3H]spiperone displacement.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 477.61, ALogP 3.41, HBA 10, HBD 1, PSA 106.95, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccccc2)cc1
InChIKey: ZFFYQVIHYPYXPI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 349.36, ALogP 3.12, HBA 4, HBD 1, PSA 77.98, QED 0.79
Compound (SMILES): CN(C)c1ccc(/C=C2\Cc3ccccc3C2=O)cc1
InChIKey: YCKZAOPKIOWTEH-RVDMUPIBSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from adenosine A2A receptor in rat striatal membranes by radioligand competition assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 263.34, ALogP 3.58, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIKey: PYZRQGJRPPTADH-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human recombinant Nav1.5 channel expressed in HEK293 cells by whole cell voltage clamp technique
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 256.1, ALogP 2.01, HBA 5, HBD 2, PSA 90.71, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)cc1
InChIKey: MQPLMBSDWYIIID-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 367.35, ALogP 3.21, HBA 4, HBD 1, PSA 77.98, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(COCc3ccccc3)cc2-c2ccc(Cl)cc2)cc1
InChIKey: PGNOVUUBOKHCPT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 453.95, ALogP 4.56, HBA 5, HBD 1, PSA 87.21, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)CCO3)cc1
InChIKey: SWLWPNCYNMXQOD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 409.39, ALogP 3.14, HBA 5, HBD 1, PSA 87.21, QED 0.72
Compound (SMILES): N#Cc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SISYXDKWQNMXTA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 374.37, ALogP 3, HBA 5, HBD 1, PSA 101.77, QED 0.76
Compound (SMILES): Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIKey: SMANXXCATUTDDT-QPJJXVBHSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P54283
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 404.5, ALogP 5.39, HBA 2, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: GNHBZJKRUQINTM-NTPKDUSHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinities against delta opioid receptor of rat brain using [3H]DAMGO as radioligand.
Measurement: Ki = 3188 nM (pChEMBL 5.5)
Descriptors: MW 810.95, ALogP -0.49, HBA 10, HBD 10, PSA 301.24, QED 0.06
Compound (SMILES): COc1c(Cl)cc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIKey: ATGNWRJVESLUOP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 448.28, ALogP 4.44, HBA 5, HBD 1, PSA 87.21, QED 0.63
Compound (SMILES): CNc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIKey: AQJASLQQCCUDQH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 430.84, ALogP 3.9, HBA 5, HBD 2, PSA 90.01, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2Cl)cc1
InChIKey: COJVSUCMGPNJHG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 401.8, ALogP 3.86, HBA 4, HBD 1, PSA 77.98, QED 0.72
Compound (SMILES): Cc1cccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: MPVPOTMPKLOUHZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 381.38, ALogP 3.51, HBA 4, HBD 1, PSA 77.98, QED 0.75
Compound (SMILES): CNC1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at NR1/NR2A receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced current at pH 7.6 at -40mV holding potential by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)cc1
InChIKey: PQUGCKBLVKJMNT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 352.74, ALogP 5.22, HBA 3, HBD 0, PSA 27.05, QED 0.65
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
InChIKey: KYGZCKSPAKDVKC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 261.23, ALogP 1.45, HBA 5, HBD 1, PSA 77.76, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccn2)cc1
InChIKey: YKAPJCGZRGXSIP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 45708.82 nM (pChEMBL 4.340000152587891)
Descriptors: MW 368.34, ALogP 2.6, HBA 5, HBD 1, PSA 90.87, QED 0.77
Compound (SMILES): Nc1cnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccccc1
InChIKey: WZUHLHPTPRMFIC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 314.37, ALogP 1.77, HBA 5, HBD 2, PSA 104, QED 0.77
Compound (SMILES): Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIKey: FTALBRSUTCGOEG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 234.2, ALogP 2.78, HBA 4, HBD 1, PSA 48.14, QED 0.82
Compound (SMILES): COc1c(F)cc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIKey: SECMOZDHIHOGTE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 415.37, ALogP 3.41, HBA 5, HBD 1, PSA 87.21, QED 0.65
Compound (SMILES): N[C@H](CC(=O)O)C(=O)O
InChIKey: CKLJMWTZIZZHCS-UWTATZPHSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 133.1, ALogP -1.13, HBA 3, HBD 3, PSA 100.62, QED 0.45
Compound (SMILES): N[C@@]1(C(=O)O)CC[C@H](C(=O)O)C1
InChIKey: YFYNOWXBIBKGHB-FFWSUHOLSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 173.17, ALogP -0.35, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): N[C@H](C(=O)O)[C@@H]1C[C@@H]1C(=O)O
InChIKey: GZOVEPYOCJWRFC-UZBSEBFBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat recombinant wild type GluN1/GluN2C receptor expressed in Xenopus laevis oocytes by two electrode voltage clamp technique
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 159.14, ALogP -0.88, HBA 3, HBD 3, PSA 100.62, QED 0.5
Compound (SMILES): CNc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: GEHUNGKNSFDUNT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 396.39, ALogP 3.25, HBA 5, HBD 2, PSA 90.01, QED 0.71
Compound (SMILES): Cn1cncc1C(O)(CN1CCC(C#N)=C(c2cccc3ccccc23)C1)c1ccc(C#N)cc1
InChIKey: ROYSOBXGDVHDTQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of Ras farnesylation in Human Ha-Ras oncogene-transformed BALB/c 3T3 cells (EJ3 cells)
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 459.55, ALogP 4.36, HBA 6, HBD 1, PSA 88.87, QED 0.48
Compound (SMILES): COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIKey: WAZQAZKAZLXFMK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 397.38, ALogP 3.27, HBA 5, HBD 1, PSA 87.21, QED 0.72
Compound (SMILES): COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIKey: STNFHIJXLGRFLA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 413.83, ALogP 3.79, HBA 5, HBD 1, PSA 87.21, QED 0.69
Compound (SMILES): Cc1cnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccccc1
InChIKey: JSCDEHDFQMRWGN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 313.38, ALogP 2.5, HBA 4, HBD 1, PSA 77.98, QED 0.81
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN2CCC[C@@H]2C1
InChIKey: DVALOPXWVWHIHY-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: The compound was tested for the binding affinity towards human cloned 5-hydroxytryptamine 1E receptor in CHO cells, using [3H]5-HT as radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 492.07, ALogP 4.96, HBA 6, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1C
InChIKey: CUJAYBPDKMIWOJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 411.4, ALogP 3.52, HBA 5, HBD 1, PSA 87.21, QED 0.71
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3ccccc3)CC2)cc(Br)c2ccccc12
InChIKey: COCBRLNWXSGWJZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Competitive inhibition of [3H]spiperone binding to the human dopamine receptor D3 expressed in CHO cells, expressed as 10log Ki
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 468.4, ALogP 4.16, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3ccccc3C)CC2)cc(Br)c2ccccc12
InChIKey: ZIVBQUNYSGOUKO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Competitive inhibition of [3H]spiperone binding to the human dopamine receptor D3 expressed in CHO cells, expressed as 10log Ki
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 482.42, ALogP 4.47, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): CC(C)(C)c1snc(O)c1C[C@H](N)C(=O)O
InChIKey: FHWOAQCPEFTDOQ-LURJTMIESA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16478
Assay: Electrophysiological data on Xenopus oocytes, expressing homomeric kainate receptor (GluR5)
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 244.32, ALogP 1.1, HBA 5, HBD 3, PSA 96.44, QED 0.74
Compound (SMILES): N[C@@H](CC1=CCCCc2onc(O)c21)C(=O)O
InChIKey: HJEPOXZLPHUVFE-ZETCQYMHSA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16478
Assay: Electrophysiological data on Xenopus oocytes, expressing homomeric Ionotropic glutamate receptor ionotropic kainate 1 (GluR5)
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 238.24, ALogP 0.9, HBA 5, HBD 3, PSA 109.58, QED 0.72
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN(C)CC1
InChIKey: ZINLARKOVIPOJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Compound was tested for its binding affinity against cloned human 5-hydroxytryptamine 1E receptor in CHO cells using [3H]-5-HT
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 466.03, ALogP 4.42, HBA 6, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN2CCC[C@H]2C1
InChIKey: DVALOPXWVWHIHY-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: The compound was tested for the binding affinity towards human cloned 5-hydroxytryptamine 1E receptor in CHO cells, using [3H]5-HT as radioligand
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 492.07, ALogP 4.96, HBA 6, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): Cc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)o1
InChIKey: QVLCAQOXXBVBFR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 353.35, ALogP 3.03, HBA 5, HBD 1, PSA 91.12, QED 0.78