lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc2c(c1)c1cc(C#CC(C)(C)O)ccc1c1[nH]c(-c3c(C#N)cccc3C#N)nc21
InChIKey: CONHLHMUSRVNPA-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 454.53, ALogP 5.96, HBA 4, HBD 2, PSA 96.49, QED 0.25
Compound (SMILES): CCc1cc2c(N3CCN(C(=O)Oc4cccc5ccccc45)CC3)ncnc2s1
InChIKey: GBMFWLTVUNOEGR-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 418.52, ALogP 4.73, HBA 6, HBD 0, PSA 58.56, QED 0.48
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)c1ccc(OCC(F)(F)F)nc1
InChIKey: CQQHCCHCAFBVMX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 379.17, ALogP 4.26, HBA 3, HBD 1, PSA 51.22, QED 0.84
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccccc1)c1ccc(OCC(F)(F)F)nc1
InChIKey: ZATALYYKPYBDOS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 414.43, ALogP 4.97, HBA 3, HBD 1, PSA 51.22, QED 0.57
Compound (SMILES): O=C(NC1CCOCC1)C1CCN(C(=O)NCc2ccc(Cl)cc2Cl)CC1
InChIKey: LEDLGRRUZLVBHP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble EH
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 414.33, ALogP 3.21, HBA 3, HBD 2, PSA 70.67, QED 0.8
Compound (SMILES): O=C(CCn1c(=O)oc2cc(Cl)ccc21)Nc1ccccc1
InChIKey: IFGADUDXQDUHBO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta expressed in baculovirus-infected Sf21 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.74, ALogP 3.28, HBA 4, HBD 1, PSA 64.24, QED 0.8
Compound (SMILES): N#Cc1cccc(C#N)c1-c1nc2c3ccc(Cl)cc3c3cc(OCCn4cccc4)ccc3c2[nH]1
InChIKey: FSEKJCKAEXKZSZ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 487.95, ALogP 6.81, HBA 5, HBD 1, PSA 90.42, QED 0.27
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(c2)c2cc(Cl)ccc2c2nc(-c4c(C#N)cccc4C#N)[nH]c32)cc1
InChIKey: JZLICPAMRXXVHH-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 533.01, ALogP 7, HBA 5, HBD 1, PSA 110.4, QED 0.25
Compound (SMILES): CC(C)(O)C#Cc1ccc2c(c1)c1cc(C#CC3CC3)ccc1c1nc(-c3c(C#N)cccc3C#N)[nH]c21
InChIKey: XINTXICWQMPPJN-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 490.57, ALogP 6.16, HBA 4, HBD 2, PSA 96.49, QED 0.22
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 in CHO cell membrane in presence of HSA and human AGP
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
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 in CHO cell membrane in presence of HSA and human AGP
Measurement: Ki = 593 nM (pChEMBL 6.230000019073486)
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), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 358.75, ALogP 4, HBA 3, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): Nc1nc2c(s1)CCc1ccc(OP(=O)(O)O)cc1-2
InChIKey: SJPRRARYUZBNAD-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 298.26, ALogP 1.96, HBA 5, HBD 3, PSA 105.67, QED 0.73
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta 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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta expressed in baculovirus-infected Sf21 cells
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
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: Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 467.73, ALogP 7.29, HBA 2, HBD 1, PSA 45.75, QED 0.22
Compound (SMILES): CCc1cc2c(N3CCN(C(=O)Cc4ccccc4)CC3)ncnc2s1
InChIKey: PSMGYCPOASWFCF-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 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 366.49, ALogP 3.15, HBA 5, HBD 0, PSA 49.33, QED 0.71
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 in CHO cell membrane in presence of HSA and human AGP
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
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: Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
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), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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: Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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: Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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: Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 374.85, ALogP 6.95, HBA 1, HBD 1, PSA 28.68, QED 0.32
Compound (SMILES): CC(C)(O)Cc1ccc2c(c1)c1cc(Cl)ccc1c1nc(-c3c(C#N)cccc3C#N)[nH]c21
InChIKey: SVWQBJSDNUCEFS-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 450.93, ALogP 6.25, HBA 4, HBD 2, PSA 96.49, 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 in CHO cell membrane in presence of HSA and human AGP
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
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), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 436.84, ALogP 3.4, HBA 5, HBD 1, PSA 85.36, QED 0.72
Compound (SMILES): CC(C)(O)Cc1ccc2c(c1)c1cc(OCC3CC3)ccc1c1nc(-c3c(C#N)cccc3C#N)[nH]c21
InChIKey: IJUAGNSOAHCCCO-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 486.58, ALogP 6.38, HBA 5, HBD 2, PSA 105.72, QED 0.27
Compound (SMILES): CC(C)(O)Cc1ccc2c(c1)c1cc(OCCCC(F)(F)F)ccc1c1nc(-c3c(C#N)cccc3C#N)[nH]c21
InChIKey: OGFOTZYMNNEYTA-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 542.56, ALogP 7.31, HBA 5, HBD 2, PSA 105.72, QED 0.17
Compound (SMILES): CCc1cc2c(N3CCN(C(=O)CC(F)(F)F)CC3)ncnc2s1
InChIKey: PPIIFXPOOUJXBM-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 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 358.39, ALogP 2.85, HBA 5, HBD 0, PSA 49.33, QED 0.85
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 in CHO cell membrane in presence of HSA and human AGP
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
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 in CHO cell membrane in presence of HSA and human AGP
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
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 in CHO cell membrane in presence of HSA and human AGP
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 558.66, ALogP 4.48, HBA 7, HBD 3, PSA 127.76, QED 0.29
Compound (SMILES): Nc1nc2c(s1)CCCc1ccc(OP(=O)(O)O)cc1-2
InChIKey: OSMIMLPYMFBGEH-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 312.29, ALogP 2.35, HBA 5, HBD 3, PSA 105.67, QED 0.74
Compound (SMILES): Nc1nc2c(s1)Cc1cc(P(=O)(O)O)ccc1-2
InChIKey: APERKJUVRJWPTN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 91900 nM (pChEMBL 4.039999961853027)
Descriptors: MW 268.23, ALogP 1.1, HBA 4, HBD 3, PSA 96.44, QED 0.57
Compound (SMILES): Nc1nc2c(s1)Cc1ccc(P(=O)(O)O)cc1-2
InChIKey: QCFIQMDUZADRAB-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 268.23, ALogP 1.1, HBA 4, HBD 3, PSA 96.44, QED 0.57
Compound (SMILES): COc1ccccc1-c1nc(-c2cc3cc(C)ccc3[nH]c2=O)no1
InChIKey: CBMJRUKYAXXPEI-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 333.35, ALogP 3.56, HBA 5, HBD 1, PSA 81.01, QED 0.62
Compound (SMILES): COC(=O)c1ccc(CSc2ncnc3sc(C)c(C)c23)o1
InChIKey: JYASBMHTSQDQDJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta 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: Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed on CHO cell membrane
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
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 in CHO cell membrane in presence of HSA and human AGP
Measurement: Ki = 447 nM (pChEMBL 6.349999904632568)
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), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
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), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 10 nM (pChEMBL 8)
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), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 402.39, ALogP 2.75, HBA 5, HBD 1, PSA 85.36, QED 0.77
Compound (SMILES): CCc1n[nH]c(CC)c1Oc1cc(C#N)cc(C#N)c1
InChIKey: LTSBRJXQVVZDJZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 266.3, ALogP 3.07, HBA 4, HBD 1, PSA 85.49, QED 0.92
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: Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
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: Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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: Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
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 in CHO cell membrane in presence of HSA and human AGP
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
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 in CHO cell membrane in presence of HSA and human AGP
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 488.49, ALogP 2.45, HBA 7, HBD 3, PSA 127.76, QED 0.55
Compound (SMILES): Nc1nc2c(s1)Cc1cccc(P(=O)(O)O)c1-2
InChIKey: DLTVCGQNUOZTRR-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 268.23, ALogP 1.1, HBA 4, HBD 3, PSA 96.44, QED 0.57
Compound (SMILES): Nc1nc2c(s1)CCc1ccc(P(=O)(O)O)cc1-2
InChIKey: BDWFRPBDHXHMRF-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 9320 nM (pChEMBL 5.03000020980835)
Descriptors: MW 282.26, ALogP 1.29, HBA 4, HBD 3, PSA 96.44, QED 0.68
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: Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
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 in CHO cell membrane in presence of HSA and human AGP
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 532.57, ALogP 3.02, HBA 7, HBD 3, PSA 127.76, QED 0.41
Compound (SMILES): Nc1nc2c(s1)CCCc1ccc(P(=O)(O)O)cc1-2
InChIKey: UOPUGNSXPYURCF-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 296.29, ALogP 1.68, HBA 4, HBD 3, PSA 96.44, QED 0.7
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: Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 451.85, ALogP 2.9, HBA 5, HBD 2, PSA 97.39, QED 0.64
Compound (SMILES): Nc1nc2c(s1)Cc1cccc(OP(=O)(O)O)c1-2
InChIKey: KGPSDZDNZYKNDT-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 284.23, ALogP 1.77, HBA 5, HBD 3, PSA 105.67, QED 0.62
Compound (SMILES): COc1nc(-c2ccccc2)ccc1-c1noc(-c2ccncc2)n1
InChIKey: YVLXJJZZRZSKPF-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 = 78000 nM (pChEMBL 4.110000133514404)
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: Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
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), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
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), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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: Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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: Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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: Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 456.91, ALogP 5.34, HBA 5, HBD 1, PSA 110.4, QED 0.36
Compound (SMILES): CC(C)CCOc1ccc2c(c1)c1cc(CC(C)(C)O)ccc1c1[nH]c(-c3c(C#N)cccc3C#N)nc21
InChIKey: NFIWTFUHOYGDPB-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 502.62, ALogP 7.02, HBA 5, HBD 2, PSA 105.72, QED 0.23
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 in CHO cell membrane in presence of HSA and human AGP
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
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 in CHO cell membrane in presence of HSA and human AGP
Measurement: Ki = 1810 nM (pChEMBL 5.739999771118164)
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), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
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), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 487.19, ALogP 5, HBA 4, HBD 1, PSA 60.45, QED 0.56
Compound (SMILES): CC(C)COc1ccc2c(c1)c1cc(CC(C)(C)O)ccc1c1[nH]c(-c3c(C#N)cccc3C#N)nc21
InChIKey: VGJUAMQHMGNVNK-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 488.59, ALogP 6.63, HBA 5, HBD 2, PSA 105.72, QED 0.26
Compound (SMILES): CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)ncnc2s1
InChIKey: MBBUFEHSVSCHJP-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 428.56, ALogP 4.88, HBA 5, HBD 0, PSA 49.33, QED 0.46
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 in CHO cell membrane in presence of HSA and human AGP
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
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 in CHO cell membrane in presence of HSA and human AGP
Measurement: Ki = 441 nM (pChEMBL 6.360000133514404)
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 in CHO cell membrane in presence of HSA and human AGP
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
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 in CHO cell membrane in presence of HSA and human AGP
Measurement: Ki = 367 nM (pChEMBL 6.429999828338623)
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 in CHO cell membrane in presence of HSA and human AGP
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
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), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
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), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 478.49, ALogP 4.41, HBA 5, HBD 1, PSA 85.36, QED 0.52
Compound (SMILES): Nc1nc2c(s1)Cc1cccc(OCP(=O)(O)O)c1-2
InChIKey: UVWYMQWTZQHZHH-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 298.26, ALogP 1.81, HBA 5, HBD 3, PSA 105.67, QED 0.64
Compound (SMILES): Nc1nc2c(s1)CCc1cc(OCP(=O)(O)O)ccc1-2
InChIKey: GYIJGQYAEZITDA-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 312.29, ALogP 2, HBA 5, HBD 3, PSA 105.67, QED 0.75
Compound (SMILES): CCc1n[nH]c(CC)c1Oc1cc(Cl)cc(C#N)c1
InChIKey: SDECLXAHXDUCCV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 275.74, ALogP 3.85, HBA 3, HBD 1, PSA 61.7, QED 0.92
Compound (SMILES): CCc1n[nH]c(CC)c1Oc1cc(C)cc(C#N)c1
InChIKey: NMFHKIRUHWFKKA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 255.32, ALogP 3.51, HBA 3, HBD 1, PSA 61.7, QED 0.91
Compound (SMILES): CCc1cc2c(N3CCN(C(=O)CC(C)C)CC3)ncnc2s1
InChIKey: VXYVSOPLZPNDLE-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 332.47, ALogP 2.95, HBA 5, HBD 0, PSA 49.33, QED 0.86
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 in CHO cell membrane in presence of HSA and human AGP
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
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 in CHO cell membrane in presence of HSA and human AGP
Measurement: Ki = 397 nM (pChEMBL 6.400000095367432)
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), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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: 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 = 41000 nM (pChEMBL 4.389999866485596)
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: 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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 334.43, ALogP 1.99, HBA 6, HBD 3, PSA 105.84, QED 0.79
Compound (SMILES): CN[C@@H](C)C(=O)Nc1nc2c(s1)CC[C@H]2C(=O)N[C@@H]1CCCc2ccccc21
InChIKey: IDROMEXQJBMJKF-APHBMKBZSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain by competitive fluorescence polarization binding assay
Measurement: Ki = 5580 nM (pChEMBL 5.25)
Descriptors: MW 398.53, ALogP 2.91, HBA 5, HBD 3, PSA 83.12, QED 0.72
Compound (SMILES): COc1ccc2c(O[C@@H](C)c3nnc4ccc(-c5ccccc5)nn34)ccnc2c1
InChIKey: FKNPFDGOZHGKTD-HNNXBMFYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
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: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
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: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: IC50 = 1366 nM (pChEMBL 5.869999885559082)
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: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
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: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: IC50 > 6667 nM (pChEMBL 5.176000118255615)
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: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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: 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 419.4, ALogP 3.63, HBA 8, HBD 1, PSA 90.12, QED 0.47
Compound (SMILES): CN[C@@H](C)C(=O)Nc1nc2c(s1)CCC2C(=O)NC1CCCc2ccccc21
InChIKey: IDROMEXQJBMJKF-JQRITLKVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain by competitive fluorescence polarization binding assay
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 398.53, ALogP 2.91, HBA 5, HBD 3, PSA 83.12, QED 0.72
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: In Vitro Assay: A PCR product covering residues 1058-1365 of c-Met (c-Met kinase domain) is generated from Human Liver QuickClone cDNA (Invitrogen) using forward primer 5'-ATTGACGGATCCATGCTAAATCCAGAGCTGGTCCAGGCA-3' (SEQ ID NO. 1) and reverse primer 5'-ACAACAGAATTCAATACGGAGCGACACATTTTACGTT-3' (SEQ ID NO. 2). The PCR product is cloned into a modified pFastBac 1 expression vector (harboring the gene for S. japonicum glutathione S-transferase immediately upstream of the multiple cloning site) using standard molecular biological techniques. The GST-c-Met kinase domain fusion (GST-Met) gene is transposed into full-length baculovirus DNA using the BacToBac system (Invitrogen). High5 cells are infected with the recombinant baculovirus for 72 h at 27 C. The infected cells are harvested by centrifugation and the pellet is stored at -80 C. The pellet is resuspended in buffer A (50 mM HEPES, pH 8.0, 0.25 M NaCl, 10 mM 2-mercaptoethanol, 10% (w/v) glycerol, 0.5% (v/v) protease.
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
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 (unknown origin) using polu (Glu,Tyr)4:1 substrate after 30 mins incubation by multi-well spectrophotometry
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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: 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 = 10400 nM (pChEMBL 4.980000019073486)
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: 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 = 13000 nM (pChEMBL 4.889999866485596)
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: 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 = 2600 nM (pChEMBL 5.579999923706055)
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: 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 = 1778.3 nM (pChEMBL 5.75)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant his tagged HDAC4 expressed in baculovirus
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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 beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta1 by SPA
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from cloned human NET 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: 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 = 6.8 nM (pChEMBL 8.170000076293945)
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 alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha by SPA
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 386.46, ALogP 2.49, HBA 4, HBD 2, PSA 68.44, QED 0.68
Compound (SMILES): N[C@@H](CCN1CCC[C@H]1c1nc(-c2ccccc2)no1)Cc1ccccc1F
InChIKey: JBDIMXYFDMGHEP-ICSRJNTNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 transfected in Pichia methanolica expression system after 10 mins by continuous fluorimetric assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 380.47, ALogP 3.97, HBA 5, HBD 1, PSA 68.18, QED 0.67
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from cloned human SERT expressed in HEK293 cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells
Measurement: Ki = 1740 nM (pChEMBL 5.760000228881836)
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: 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 = 0.62 nM (pChEMBL 9.210000038146973)
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 alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha by SPA
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 436.52, ALogP 3.64, HBA 4, HBD 2, PSA 68.44, QED 0.48