lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc2c(N3CCN(C(=O)C(C)C)CC3)nc(NC(=O)NCCC(=O)O)nc2s1
InChIKey: IWTMMMCAJYIIMH-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed on CHO cell membrane
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 448.55, ALogP 2.15, HBA 7, HBD 3, PSA 127.76, QED 0.59
Compound (SMILES): CCc1cc2c(N3CCN(C(=O)COc4ccccc4)CC3)nc(NC(=O)NCCC(=O)O)nc2s1
InChIKey: NZLROLVZBANOOK-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed on CHO cell membrane
Measurement: Ki = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 512.59, ALogP 2.58, HBA 8, HBD 3, PSA 136.99, QED 0.4
Compound (SMILES): O=C(NCc1ccccc1Cl)c1ccc(OCCC(F)(F)F)nc1
InChIKey: DKAXESBKSVUNGZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble EH
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 358.75, ALogP 4, HBA 3, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1ccc(OCCC(F)(F)F)nc1
InChIKey: LKWSJWOZLJYGMJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble EH
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 358.75, ALogP 4, HBA 3, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): COc1cccc(-c2nc(-c3cc4cc(OC)ccc4[nH]c3=O)no2)c1
InChIKey: GRCKKJCZKMRVEZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse recombinant PI3Kalpha expressed in baculovirus-infected Sf21 cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 349.35, ALogP 3.26, HBA 6, HBD 1, PSA 90.24, QED 0.61
Compound (SMILES): Cc1ccc2cc3c(OC(=O)COc4ccccc4)nn(C)c3nc2c1
InChIKey: PMSZFNMDLPXPCA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse recombinant PI3Kalpha expressed in baculovirus-infected Sf21 cells
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 347.37, ALogP 3.41, HBA 6, HBD 0, PSA 66.24, QED 0.53
Compound (SMILES): CC(=O)c1ccc2c(c1)c1cc(Br)ccc1c1nc(-c3c(F)cccc3Cl)[nH]c21
InChIKey: QNDJSXHJXDKQDJ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1-beta-stimulated human A549 cells assessed as blockade of PGH2 to PGE2 conversion in presence of 50% fetal bovine serum
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 467.73, ALogP 7.29, HBA 2, HBD 1, PSA 45.75, QED 0.22
Compound (SMILES): CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC[C@@H](O)CO)nc2s1
InChIKey: BQMFRENFUXBROP-JOCHJYFZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed on CHO cell membrane
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 517.66, ALogP 3.65, HBA 8, HBD 3, PSA 101.82, QED 0.33
Compound (SMILES): OC(c1ccc2c(c1)c1cc(Br)ccc1c1nc(-c3c(F)cccc3Cl)[nH]c21)(C(F)(F)F)C(F)(F)F
InChIKey: IKPRIIGXZJXYGU-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1-beta-stimulated human A549 cells assessed as blockade of PGH2 to PGE2 conversion in presence of 50% fetal bovine serum
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 591.71, ALogP 8.4, HBA 2, HBD 2, PSA 48.91, QED 0.16
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(OCCC(F)(F)F)nc1
InChIKey: KOPBISOWPWQPSS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble EH
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 324.3, ALogP 3.34, HBA 3, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): Fc1cccc(Cl)c1-c1nc2c3cccc(Br)c3c3ccccc3c2[nH]1
InChIKey: KLDPORRVVYLMRJ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1-beta-stimulated human A549 cells assessed as blockade of PGH2 to PGE2 conversion in presence of 50% fetal bovine serum
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 425.69, ALogP 7.09, HBA 1, HBD 1, PSA 28.68, QED 0.29
Compound (SMILES): CC(C)(O)c1ccc2c(c1)c1cc(Br)ccc1c1nc(-c3c(F)cccc3Cl)[nH]c21
InChIKey: PAOLCARYFYXYRS-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1-beta-stimulated human A549 cells assessed as blockade of PGH2 to PGE2 conversion in presence of 50% fetal bovine serum
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 483.77, ALogP 7.32, HBA 2, HBD 2, PSA 48.91, QED 0.26
Compound (SMILES): Cc1ccc2c(c1)c1cc(C)ccc1c1[nH]c(-c3c(F)cccc3Cl)nc21
InChIKey: ABFVUJAWCNCDCE-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1-beta-stimulated human A549 cells assessed as blockade of PGH2 to PGE2 conversion in presence of 50% fetal bovine serum
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 374.85, ALogP 6.95, HBA 1, HBD 1, PSA 28.68, QED 0.32
Compound (SMILES): CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N3C[C@@H](O)C[C@H]3C(=O)O)nc2s1
InChIKey: BUKQVIJBXGVITH-DHLKQENFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed on CHO cell membrane
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 557.68, ALogP 3.91, HBA 8, HBD 2, PSA 110.1, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2ccc(OCCC(F)(F)F)nc2)c(Cl)c1
InChIKey: XFGSFBYQEMRAIB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble EH
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 436.84, ALogP 3.4, HBA 5, HBD 1, PSA 85.36, QED 0.72
Compound (SMILES): CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N3CCC(O)C3)nc2s1
InChIKey: CGXMHPZJBQGCMG-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed on CHO cell membrane
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 513.67, ALogP 4.45, HBA 7, HBD 1, PSA 72.8, QED 0.43
Compound (SMILES): CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cn4)CC3)nc(NC(=O)NCCC(=O)O)nc2s1
InChIKey: XYYMRZRNYVJXGO-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed on CHO cell membrane
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 559.65, ALogP 3.87, HBA 8, HBD 3, PSA 140.65, QED 0.3
Compound (SMILES): CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)NCCC(=O)O)nc2s1
InChIKey: MRJFWAKBBGDLEI-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed on CHO cell membrane
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 558.66, ALogP 4.48, HBA 7, HBD 3, PSA 127.76, QED 0.29
Compound (SMILES): COC(=O)c1ccc(CSc2ncnc3sc(C)c(C)c23)o1
InChIKey: JYASBMHTSQDQDJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse recombinant PI3Kalpha expressed in baculovirus-infected Sf21 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.42, ALogP 3.98, HBA 7, HBD 0, PSA 65.22, QED 0.41
Compound (SMILES): Fc1cccc(Cl)c1-c1nc2c3ccc(Br)cc3c3cc(Br)ccc3c2[nH]1
InChIKey: UOIXIOQERCYYHB-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1-beta-stimulated human A549 cells assessed as blockade of PGH2 to PGE2 conversion in presence of 50% fetal bovine serum
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 504.58, ALogP 7.85, HBA 1, HBD 1, PSA 28.68, QED 0.23
Compound (SMILES): CCc1cc2c(N3CCN(C(=O)c4ccccc4)CC3)ncnc2s1
InChIKey: YSZRMVPNQGZBKY-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: NMR Spectroscopy Assay: NMR spectroscopy validation of lead compounds. In embodiments of the present invention, and during development thereof, NMR spectroscopy: saturation transfer difference (STD), competition STD, and WaterLOGSY experiments to validate binding of compounds to menin. STD provides a reliable method, based on principles vastly different form fluorescence that is commonly used for drug screening (e.g. by pharmaceutical companies). The principle of the STD experiment is based on the transfer of magnetization from a protein to a small molecule. Such a transfer occurs only when the ligand-protein contact is direct, and can be detected when the ligand is in fast exchange between bound and unbound state (Mayer & Meyer. J Am Chem Soc., 2001. 123(25): p. 6108-17., herein incorporated by reference in its entirety). The difference spectrum of the ligand recorded with and without protein saturation is analyzed.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 352.46, ALogP 3.22, HBA 5, HBD 0, PSA 49.33, QED 0.73
Compound (SMILES): CCc1cc2c(N3CCN(C(=O)COc4cccc(OC)c4)CC3)nc(NC(=O)NCCC(=O)O)nc2s1
InChIKey: ZKQQDWXQTAUEOE-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed on CHO cell membrane
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 542.62, ALogP 2.59, HBA 9, HBD 3, PSA 146.22, QED 0.35
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)c1ccc(=O)[nH]c1
InChIKey: CDCNVKLKFKAMTI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble EH
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 297.14, ALogP 2.61, HBA 2, HBD 2, PSA 61.96, QED 0.91
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccccc1)c1ccc(=O)[nH]c1
InChIKey: WDGKZCSQFVUANE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble EH
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 332.4, ALogP 3.33, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): CS(=O)(=O)c1cc(Cl)ccc1CNC(=O)c1ccc(OCCC(F)(F)F)nc1
InChIKey: DFSLYOVSKBEQAQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble EH
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 436.84, ALogP 3.4, HBA 5, HBD 1, PSA 85.36, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2ccc(OCCC(F)(F)F)nc2)cc1
InChIKey: YBVIDBLGTBPQMI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble EH
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 402.39, ALogP 2.75, HBA 5, HBD 1, PSA 85.36, QED 0.77
Compound (SMILES): CC(=O)c1ccc2c(c1)c1cc(C(C)=O)ccc1c1[nH]c(-c3c(F)cccc3Cl)nc21
InChIKey: GYLCVDCVXPCNMH-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1-beta-stimulated human A549 cells assessed as blockade of PGH2 to PGE2 conversion in presence of 50% fetal bovine serum
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 430.87, ALogP 6.73, HBA 3, HBD 1, PSA 62.82, QED 0.25
Compound (SMILES): COCC#Cc1ccc2c(c1)c1cc(Cl)ccc1c1nc(-c3c(C#N)cccc3C#N)[nH]c21
InChIKey: FGSPKYRBKVYTMC-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1-beta-stimulated human A549 cells assessed as blockade of PGH2 to PGE2 conversion in presence of 50% fetal bovine serum
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 446.9, ALogP 5.93, HBA 4, HBD 1, PSA 85.49, QED 0.27
Compound (SMILES): N#Cc1cccc(C#N)c1-c1nc2c3ccc(Cl)cc3c3cc(C#Cc4cccnc4)ccc3c2[nH]1
InChIKey: NTQHKIXOPZVMOR-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1-beta-stimulated human A549 cells assessed as blockade of PGH2 to PGE2 conversion in presence of 50% fetal bovine serum
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 479.93, ALogP 6.73, HBA 4, HBD 1, PSA 89.15, QED 0.21
Compound (SMILES): CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N3CC(O)C3)nc2s1
InChIKey: ICJHZLIIDJZPFC-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed on CHO cell membrane
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 499.64, ALogP 4.06, HBA 7, HBD 1, PSA 72.8, QED 0.45
Compound (SMILES): CCc1cc2c(N3CCN(C(=O)CC(F)(F)F)CC3)nc(NC(=O)NCCC(=O)O)nc2s1
InChIKey: BNUMOPVPBJTHOS-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed on CHO cell membrane
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 488.49, ALogP 2.45, HBA 7, HBD 3, PSA 127.76, QED 0.55
Compound (SMILES): N#Cc1cccc(C#N)c1-c1nc2c3ccc(Cl)cc3c3cc(C#Cc4ccncc4)ccc3c2[nH]1
InChIKey: WXGJRTYQVRFUOF-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1-beta-stimulated human A549 cells assessed as blockade of PGH2 to PGE2 conversion in presence of 50% fetal bovine serum
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 479.93, ALogP 6.73, HBA 4, HBD 1, PSA 89.15, QED 0.21
Compound (SMILES): CCc1cc2c(N3CCN(C(=O)Cc4ccc(F)c(F)c4)CC3)nc(NC(=O)NCCC(=O)O)nc2s1
InChIKey: ZYXGOAKTZUEOTA-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed on CHO cell membrane
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 532.57, ALogP 3.02, HBA 7, HBD 3, PSA 127.76, QED 0.41
Compound (SMILES): CC(C)c1ccc2c(c1)c1cc(Br)ccc1c1nc(-c3c(F)cccc3Cl)[nH]c21
InChIKey: IFJAWEKHAKFJAP-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1-beta-stimulated human A549 cells assessed as blockade of PGH2 to PGE2 conversion in presence of 50% fetal bovine serum
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 467.77, ALogP 8.21, HBA 1, HBD 1, PSA 28.68, QED 0.26
Compound (SMILES): CS(=O)(=O)c1ccccc1CNC(=O)c1ccc(OCCC(F)(F)F)nc1
InChIKey: BLBITWPVKJBPFA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble EH
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 402.39, ALogP 2.75, HBA 5, HBD 1, PSA 85.36, QED 0.77
Compound (SMILES): CNS(=O)(=O)c1ccc(CNC(=O)c2ccc(OCCC(F)(F)F)nc2)c(Cl)c1
InChIKey: FPXKSZDQIMNYEO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble EH
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 451.85, ALogP 2.9, HBA 5, HBD 2, PSA 97.39, QED 0.64
Compound (SMILES): COc1nc(-c2ccccc2)ccc1-c1noc(-c2ccncc2)n1
InChIKey: YVLXJJZZRZSKPF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta expressed in baculovirus-infected Sf21 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.35, ALogP 3.87, HBA 6, HBD 0, PSA 73.93, QED 0.57
Compound (SMILES): CC(C)(O)c1ccc2c(c1)c1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1c1[nH]c(-c3c(F)cccc3Cl)nc21
InChIKey: IOSXTTOQIDBRDM-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1-beta-stimulated human A549 cells assessed as blockade of PGH2 to PGE2 conversion in presence of 50% fetal bovine serum
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 570.89, ALogP 7.87, HBA 3, HBD 3, PSA 69.14, QED 0.15
Compound (SMILES): Nc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cn1
InChIKey: PWGDOYQXBPVPGB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble EH
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 296.16, ALogP 2.9, HBA 3, HBD 2, PSA 68.01, QED 0.91
Compound (SMILES): O=C(NCc1ccccc1OC(F)(F)F)c1ccc(OCCC(F)(F)F)nc1
InChIKey: YQFNCZWCKSSKBX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble EH
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 408.3, ALogP 4.24, HBA 4, HBD 1, PSA 60.45, QED 0.7
Compound (SMILES): N#Cc1ccc(CNC(=O)c2ccc(OCCC(F)(F)F)nc2)c(Cl)c1
InChIKey: KOSGUSSHLPNFHN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble EH
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 383.76, ALogP 3.87, HBA 4, HBD 1, PSA 75.01, QED 0.82
Compound (SMILES): Fc1cccc(Cl)c1-c1nc2c3ccc(Cl)cc3c3ccccc3c2[nH]1
InChIKey: VRYRXTPTQGLEIW-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1-beta-stimulated human A549 cells assessed as blockade of PGH2 to PGE2 conversion in presence of 50% fetal bovine serum
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 381.24, ALogP 6.98, HBA 1, HBD 1, PSA 28.68, QED 0.31
Compound (SMILES): CC(C)(O)c1ccc2c(c1)c1cc(Cl)ccc1c1nc(-c3c(C#N)cccc3C#N)[nH]c21
InChIKey: JDRVKUPJDVCWMU-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1-beta-stimulated human A549 cells assessed as blockade of PGH2 to PGE2 conversion in presence of 50% fetal bovine serum
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 436.9, ALogP 6.16, HBA 4, HBD 2, PSA 96.49, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)c1cc(Cl)ccc1c1nc(-c3c(C#N)cccc3C#N)[nH]c21
InChIKey: GBBHIPAOVANFCI-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1-beta-stimulated human A549 cells assessed as blockade of PGH2 to PGE2 conversion in presence of 50% fetal bovine serum
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 456.91, ALogP 5.34, HBA 5, HBD 1, PSA 110.4, QED 0.36
Compound (SMILES): CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N3CCC(N)CC3)nc2s1
InChIKey: ZPDAWODHBZMFBH-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed on CHO cell membrane
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 526.71, ALogP 4.81, HBA 7, HBD 1, PSA 78.59, QED 0.4
Compound (SMILES): CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N3CCN(C(=O)C(F)(F)F)CC3)nc2s1
InChIKey: LBHPRXIANDIFJO-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed on CHO cell membrane
Measurement: Ki = 839 nM (pChEMBL 6.079999923706055)
Descriptors: MW 608.69, ALogP 5.09, HBA 7, HBD 0, PSA 72.88, QED 0.31
Compound (SMILES): Nc1ccc(C(=O)NCCC(c2ccccc2)c2ccccc2)cn1
InChIKey: DZGHCDWBFODWBC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble EH
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 331.42, ALogP 3.62, HBA 3, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): O=C(NCc1ccc(Br)cc1OC(F)(F)F)c1ccc(OCCC(F)(F)F)nc1
InChIKey: VLVJWVWVJRMAMD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble EH
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 487.19, ALogP 5, HBA 4, HBD 1, PSA 60.45, QED 0.56
Compound (SMILES): CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NCCO)nc2s1
InChIKey: DWVXAWSBAQFJDD-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed on CHO cell membrane
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 487.63, ALogP 4.29, HBA 7, HBD 2, PSA 81.59, QED 0.4
Compound (SMILES): CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NCCCO)nc2s1
InChIKey: ODBHJHKECUFQQM-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed on CHO cell membrane
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 501.66, ALogP 4.68, HBA 7, HBD 2, PSA 81.59, QED 0.34
Compound (SMILES): CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N3[C@@H](C(N)=O)CC[C@H]3C(N)=O)nc2s1
InChIKey: KONORTRVEOTYPQ-PLQXJYEYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed on CHO cell membrane
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 583.72, ALogP 3.19, HBA 8, HBD 2, PSA 138.75, QED 0.34
Compound (SMILES): CCC(=O)N1CCN(c2nc(NC(=O)NCCC(=O)O)nc3sc(CC)cc23)CC1
InChIKey: DEHSHCYDLUOWSD-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed on CHO cell membrane
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 434.52, ALogP 1.91, HBA 7, HBD 3, PSA 127.76, QED 0.61
Compound (SMILES): CCc1cc2c(N3CCN(C(C)=O)CC3)nc(NC(=O)NCCC(=O)O)nc2s1
InChIKey: XXVXJUPOACTESZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed on CHO cell membrane
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 420.5, ALogP 1.52, HBA 7, HBD 3, PSA 127.76, QED 0.65
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)c1ccc(CCN2CCCC2)nc1
InChIKey: UKWJWIAZPVMHJZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble EH
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 378.3, ALogP 3.96, HBA 3, HBD 1, PSA 45.23, QED 0.83
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(CNC(=O)c3ccc(OCCC(F)(F)F)nc3)cc2)cc1
InChIKey: JAJQVZPJXGJHGZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble EH
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 478.49, ALogP 4.41, HBA 5, HBD 1, PSA 85.36, QED 0.52
Compound (SMILES): CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N3CCCC(C(N)=O)C3)nc2s1
InChIKey: RELFXEUMVFQERP-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed on CHO cell membrane
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 554.72, ALogP 4.58, HBA 7, HBD 1, PSA 95.66, QED 0.37
Compound (SMILES): CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N3CCNCC3)nc2s1
InChIKey: LVTKZEJEKSQHMI-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed on CHO cell membrane
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 512.68, ALogP 4.29, HBA 7, HBD 1, PSA 64.6, QED 0.43
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccccc1)c1ccc(CCN2CCCC2)nc1
InChIKey: CPEKMCGEFOATRS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble EH
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 413.57, ALogP 4.67, HBA 3, HBD 1, PSA 45.23, QED 0.55
Compound (SMILES): COC(=O)c1ccsc1NC(=O)CC1SC(=N)NC1=O
InChIKey: IVZAPZJRKXNFAN-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 43300 nM (pChEMBL 4.360000133514404)
Descriptors: MW 313.36, ALogP 1.03, HBA 7, HBD 3, PSA 108.35, QED 0.72
Compound (SMILES): N#Cc1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCCC2
InChIKey: UIQLTFGWNIGNAW-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 334.43, ALogP 1.99, HBA 6, HBD 3, PSA 105.84, QED 0.79
Compound (SMILES): COc1ccc2c(O[C@@H](C)c3nnc4ccc(-c5ccccc5)nn34)ccnc2c1
InChIKey: FKNPFDGOZHGKTD-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 397.44, ALogP 4.49, HBA 7, HBD 0, PSA 74.43, QED 0.44
Compound (SMILES): COc1ccc2c(O[C@H](C)c3nnc4ccc(-c5ccccc5)nn34)ccnc2c1
InChIKey: FKNPFDGOZHGKTD-OAHLLOKOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 397.44, ALogP 4.49, HBA 7, HBD 0, PSA 74.43, QED 0.44
Compound (SMILES): COc1ccc2c(NCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1
InChIKey: XLJQUFRVZDFEAF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 382.43, ALogP 3.96, HBA 7, HBD 1, PSA 77.23, QED 0.5
Compound (SMILES): COc1cnc2c(NCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1
InChIKey: GZLYPLRRKZCYLV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 383.42, ALogP 3.36, HBA 8, HBD 1, PSA 90.12, QED 0.5
Compound (SMILES): COc1ccc2c(SCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1
InChIKey: LSZYMWXOOBDCEC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 399.48, ALogP 4.64, HBA 7, HBD 0, PSA 65.2, QED 0.4
Compound (SMILES): COc1cnc2c(NCc3nnc4ccc(-c5ccc(F)c(F)c5)nn34)ccnc2c1
InChIKey: PITVIIACVFAXRK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 419.4, ALogP 3.63, HBA 8, HBD 1, PSA 90.12, QED 0.47
Compound (SMILES): COc1cnc2c(NCc3nnc4ccc(-c5cc(F)cc(F)c5)nn34)ccnc2c1
InChIKey: DPSHYRRSRHVRRE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 419.4, ALogP 3.63, HBA 8, HBD 1, PSA 90.12, QED 0.47
Compound (SMILES): COc1cnc2c(NCc3nnc4ccc(-c5cc(F)c(F)c(F)c5)nn34)ccnc2c1
InChIKey: GTZBFNQZVAGCGW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 437.39, ALogP 3.77, HBA 8, HBD 1, PSA 90.12, QED 0.42
Compound (SMILES): COc1cnc2c(NCc3nnc4ccc(-c5cc(C)ns5)nn34)ccnc2c1
InChIKey: QMWKLCXWSJTEFT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 404.46, ALogP 3.12, HBA 10, HBD 1, PSA 103.01, QED 0.48
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5cc(C)ns5)nn34)ccnc2c1
InChIKey: DQDNVYJAOVRUOQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 404.46, ALogP 3.69, HBA 9, HBD 0, PSA 87.32, QED 0.44
Compound (SMILES): COC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc(C)c1C
InChIKey: QWJLSBVZIPARSG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 341.41, ALogP 1.65, HBA 7, HBD 3, PSA 108.35, QED 0.72
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc(C)c1C
InChIKey: BDVUQICGEYYKJS-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 355.44, ALogP 2.04, HBA 7, HBD 3, PSA 108.35, QED 0.7
Compound (SMILES): CCOC(=O)c1cc(CC)sc1NC(=O)CC1SC(=N)NC1=O
InChIKey: APXUQHGXSMWLMY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 355.44, ALogP 1.98, HBA 7, HBD 3, PSA 108.35, QED 0.68
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCCC2
InChIKey: LIWVOYWWTWAULV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 381.48, ALogP 2.3, HBA 7, HBD 3, PSA 108.35, QED 0.68
Compound (SMILES): Cc1ccc(-c2cnc(N(CCOc3ccccc3)Cc3ccc(C(=O)NO)cc3)s2)cc1
InChIKey: TYUFMBOHNCOHNX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 459.57, ALogP 5.32, HBA 6, HBD 2, PSA 74.69, QED 0.26
Compound (SMILES): CN(C)CCOc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc2c1
InChIKey: CVCIQKJLZNEUAZ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by SPA
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 425.49, ALogP 3.83, HBA 4, HBD 2, PSA 74.43, QED 0.46
Compound (SMILES): CC(C)(C)c1noc([C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)n1
InChIKey: CRRAGSMZDXBBKM-WBMJQRKESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus system after 15 mins by continuous fluorescent assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 410.44, ALogP 3.41, HBA 5, HBD 1, PSA 85.25, QED 0.76
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1ccc(F)c(F)c1
InChIKey: JRPWUGPYWRJACU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from cloned human SERT expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 241.28, ALogP 2.92, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: MXUDEADPGZWZCH-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 274.19, ALogP 3.95, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CN1CCN(c2cccc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1
InChIKey: QMYFYCSCELQGHP-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of PKCeta by SPA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 386.46, ALogP 2.49, HBA 4, HBD 2, PSA 68.44, QED 0.68
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1c1nc(CC2CC2)no1)Cc1cc(F)c(F)cc1F
InChIKey: LCIPSMFLXUMDMO-DYVFJYSZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus system after 15 mins by continuous fluorescent assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 408.42, ALogP 3.06, HBA 5, HBD 1, PSA 85.25, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)C(C)NC(C)(C)C)cc1Cl
InChIKey: ABPSWEJOHYDZDP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 253.77, ALogP 3.61, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): Cc1cc(C(=O)C(C)NC(C)(C)C)ccc1Br
InChIKey: PFEJBPNFLAFPKN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells
Measurement: IC50 = 1623 nM (pChEMBL 5.789999961853027)
Descriptors: MW 298.22, ALogP 3.72, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CCCC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: VBQDZZHUUPHQGQ-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 302.24, ALogP 4.73, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CN1CCN(c2cc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3c2)CC1
InChIKey: IDSZLHFEKAUIOL-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta1 by SPA
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 436.52, ALogP 3.64, HBA 4, HBD 2, PSA 68.44, QED 0.48
Compound (SMILES): CN(C)C(=S)[S-].[Na+]
InChIKey: VMSRVIHUFHQIAL-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 6910 nM (pChEMBL 5.159999847412109)
Descriptors: MW 121.23, ALogP 0.76, HBA 1, HBD 1, PSA 3.24, QED 0.37
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1c1nc(-c2ncccn2)no1)Cc1cc(F)c(F)cc1F
InChIKey: GICQAJPKFGUIDE-WBMJQRKESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus system after 15 mins by continuous fluorescent assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 432.41, ALogP 2.57, HBA 7, HBD 1, PSA 111.03, QED 0.6
Compound (SMILES): CC(C)(F)c1nc([C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)no1
InChIKey: RHMVNRUGRITMJY-ABAIWWIYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus system after 15 mins by continuous fluorescent assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 414.4, ALogP 3.32, HBA 5, HBD 1, PSA 85.25, QED 0.58
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cc(F)cc(F)c1
InChIKey: CXFKXPAAWKFBPJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from cloned human SERT expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 241.28, ALogP 2.92, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: ZKFFJBXJJFDBJM-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 274.19, ALogP 3.95, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: PGTPXIBBHIHMQS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells
Measurement: Ki = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 253.77, ALogP 3.69, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIKey: OAVGBZOFDPFGPJ-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta1 (unknown origin) by IMAP kinase assay
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 438.49, ALogP 2.43, HBA 6, HBD 2, PSA 94.22, QED 0.48
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1c1nc(C2(C(F)(F)F)CC2)no1)Cc1cc(F)c(F)cc1F
InChIKey: ZZLPVDNDSHNNIW-ABAIWWIYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus system after 15 mins by continuous fluorescent assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 462.39, ALogP 3.7, HBA 5, HBD 1, PSA 85.25, QED 0.52
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1c1nc(N2CCOCC2)no1)Cc1cc(F)c(F)cc1F
InChIKey: BMEZKLJURVSDDT-DYVFJYSZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus system after 15 mins by continuous fluorescent assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 439.44, ALogP 1.95, HBA 7, HBD 1, PSA 97.72, QED 0.69
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1c1nc(N2CCCC2)no1)Cc1cc(F)c(F)cc1F
InChIKey: BPSHDIZUKOWGSF-DYVFJYSZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus system after 15 mins by continuous fluorescent assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 423.44, ALogP 2.71, HBA 6, HBD 1, PSA 88.49, QED 0.72
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1c1nc(-c2ncc(F)cc2F)no1)Cc1cc(F)c(F)cc1F
InChIKey: ZANLSOZQTSYTOA-PXAZEXFGSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus system after 15 mins by continuous fluorescent assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 467.4, ALogP 3.45, HBA 6, HBD 1, PSA 98.14, QED 0.44
Compound (SMILES): CC(C(=O)c1cccc(Cl)c1)N(C)C(C)(C)C
InChIKey: BJLKZFUZNNATGZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 253.77, ALogP 3.64, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CC(C(=O)c1cccc(Cl)c1)N(C)C
InChIKey: UYZAXUWVJGHEFL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 211.69, ALogP 2.47, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): Cc1ccc(OCCN(Cc2ccc(C(=O)NO)cc2)c2ncc(-c3ccc(C)cc3)s2)cc1
InChIKey: ZURLFGLAIMUBQN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 473.6, ALogP 5.63, HBA 6, HBD 2, PSA 74.69, QED 0.24
Compound (SMILES): CCCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: PREYWAJYVTVVPE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 267.8, ALogP 4.08, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): CCCCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: WSLDIWPVDFGUNH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 281.83, ALogP 4.47, HBA 2, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): CCCCCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: OROOSQVGDDDAFY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 295.85, ALogP 4.86, HBA 2, HBD 1, PSA 29.1, QED 0.57
Compound (SMILES): CCCCCCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: HHZNTCLXZVSLGW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 309.88, ALogP 5.25, HBA 2, HBD 1, PSA 29.1, QED 0.52
Compound (SMILES): CC(C)CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: WEKVVEUCXILQOT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 281.83, ALogP 4.33, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): CN(C)CCCn1cc(C2=C(c3cccc4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: OCPILGAGUGFNJE-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by SPA
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 423.52, ALogP 4.31, HBA 4, HBD 1, PSA 54.34, QED 0.47
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1nc(N2CCOCC2)nc2ccccc12
InChIKey: GPDVHOTUPZYYBA-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta1 by SPA
Measurement: IC50 = 1268 nM (pChEMBL 5.900000095367432)
Descriptors: MW 425.45, ALogP 2.51, HBA 6, HBD 2, PSA 100.21, QED 0.49
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1c1noc(C2CC2)n1)Cc1cc(F)c(F)cc1F
InChIKey: LNCLRHFSVFDSNS-WBMJQRKESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus system after 15 mins by continuous fluorescent assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 394.4, ALogP 2.99, HBA 5, HBD 1, PSA 85.25, QED 0.76
Compound (SMILES): CCN(CC)C(C)C(=O)c1cccc(Cl)c1
InChIKey: TZRAZPTWNAPWGU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 1744 nM (pChEMBL 5.760000228881836)
Descriptors: MW 239.75, ALogP 3.25, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CC(C(=O)c1cccc(Cl)c1)N1CCCCC1
InChIKey: LOWDJVQAZMFOLZ-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 251.76, ALogP 3.4, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccs1
InChIKey: JBABGZDZOMSKLX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 211.33, ALogP 2.71, HBA 3, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): CN(C)CCCn1cc(C2=C(c3n[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: XIYBTJNOANAUDQ-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta1 by SPA
Measurement: IC50 > 315 nM (pChEMBL 6.501999855041504)
Descriptors: MW 413.48, ALogP 3.04, HBA 5, HBD 2, PSA 83.02, QED 0.48
Compound (SMILES): CC1(c2nc([C@@H]3CCCN3C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)no2)COC1
InChIKey: HNAHCIZSOVEPDF-WBMJQRKESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus system after 15 mins by continuous fluorescent assay
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 424.42, ALogP 2.4, HBA 6, HBD 1, PSA 94.48, QED 0.72
Compound (SMILES): CC(C)(C)NC(CCC1CCCCC1)C(=O)c1cccc(Cl)c1
InChIKey: VEOJUGKGLUEXTM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.92, ALogP 5.64, HBA 2, HBD 1, PSA 29.1, QED 0.68
Compound (SMILES): CCCNC(C)C(=O)c1cccc(Cl)c1
InChIKey: PJSOCXYIJJIWHO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated serotonin uptake in rat synaptosomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 225.72, ALogP 2.91, HBA 2, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): CC(CNC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: SYMAJWVHHBJSJV-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 253.77, ALogP 3.55, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CC1C(=O)c2cc(Cl)ccc2CN1C(C)(C)C
InChIKey: FKPMMRLETAKLGP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from cloned human SERT expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 251.76, ALogP 3.53, HBA 2, HBD 0, PSA 20.31, QED 0.7