lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)CNC(=O)c1nc2c(-c3ccccc3)cccc2n1CC(F)(F)F
InChIKey: HLOVGDMRKWKAMT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: EC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 389.42, ALogP 5.04, HBA 3, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): O=C(NCC1(CO)CCCC1)c1nc2c(-c3ccccc3)cccc2n1CC(F)(F)F
InChIKey: JXFLIWOJWBXXDQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: EC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 431.46, ALogP 4.55, HBA 4, HBD 2, PSA 67.15, QED 0.6
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1nc(C(O)c2cccnc2)c2ccccn12
InChIKey: INBYZTBXXIUGMV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: IC50 = 3881 nM (pChEMBL 5.409999847412109)
Descriptors: MW 402.5, ALogP 3.51, HBA 5, HBD 2, PSA 79.52, QED 0.7
Compound (SMILES): CC(C)(C)[C@@H](O)C(=O)N1CCS(=O)(=O)C[C@H]1C(=O)NCc1cc(Cl)ccc1CN.O=C(O)C(F)(F)F
InChIKey: VESIZEHRTSYJCR-MOGJOVFKSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of factor 12a (unknown origin)
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 445.97, ALogP 0.45, HBA 6, HBD 3, PSA 129.8, QED 0.6
Compound (SMILES): CC(C)(C)[C@@H](O)C(=O)N1CC[S+]([O-])C[C@H]1C(=O)NCc1cc(Cl)ccc1CN.O=C(O)C(F)(F)F
InChIKey: FWHAGBDTYQEPFB-FASXGARZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 429.97, ALogP 0.78, HBA 5, HBD 3, PSA 118.72, QED 0.6
Compound (SMILES): CC(C)(C)[C@@H](O)C(=O)N1CCSC[C@H]1C(=O)NCc1cc(Cl)ccc1CN.O=C(O)C(F)(F)F
InChIKey: QXKRAIWKLDYDPG-MOGJOVFKSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of factor 12a (unknown origin)
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 413.97, ALogP 1.77, HBA 5, HBD 3, PSA 95.66, QED 0.68
Compound (SMILES): CC(C)(C)[C@@H](O)C(=O)N1CCOC[C@H]1C(=O)NCc1cc(Cl)ccc1CN.O=C(O)C(F)(F)F
InChIKey: ORGCLDPWGSBROP-MOGJOVFKSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of factor 12a (unknown origin)
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 397.9, ALogP 1.05, HBA 5, HBD 3, PSA 104.89, QED 0.69
Compound (SMILES): CN1CCN(C(=O)[C@H](O)C(C)(C)C)[C@H](C(=O)NCc2cc(Cl)ccc2CN)C1.O=C(O)C(F)(F)F
InChIKey: DBDZCBIKQYMAAM-QJHJCNPRSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of factor 12a (unknown origin)
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 410.95, ALogP 0.96, HBA 5, HBD 3, PSA 98.9, QED 0.67
Compound (SMILES): CC(C)(C)[C@@H](O)C(=O)N1CCNC[C@H]1C(=O)NCc1cc(Cl)ccc1CN.O=C(O)C(F)(F)F
InChIKey: PDBOBCQOPOZLQD-MOGJOVFKSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of factor 12a (unknown origin)
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 396.92, ALogP 0.62, HBA 5, HBD 4, PSA 107.69, QED 0.58
Compound (SMILES): CC(C)(C)[C@@H](O)C(=O)N1CCCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN.O=C(O)C(F)(F)F
InChIKey: PKTDEQPNXIJLLT-QJHJCNPRSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of factor 12a (unknown origin)
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 395.93, ALogP 2.2, HBA 4, HBD 3, PSA 95.66, QED 0.71
Compound (SMILES): CC(C)(C)[C@@H](O)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN.O=C(O)C(F)(F)F
InChIKey: KAIIRVGDODTOSQ-MOGJOVFKSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of factor 12a (unknown origin)
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 381.9, ALogP 1.81, HBA 4, HBD 3, PSA 95.66, QED 0.72
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2cccc(Cl)c2)CC1
InChIKey: IIOKXFGXIAREAT-UXHICEINSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 370.88, ALogP 4.45, HBA 2, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2ccc(Cl)cc2)CC1
InChIKey: HZWXXLBIQQTMLD-UXHICEINSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 370.88, ALogP 4.45, HBA 2, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): Cc1ccccc1OC1CCN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)CC1
InChIKey: SFDFAGAZXPXDDZ-UXHICEINSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 350.46, ALogP 4.1, HBA 2, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): Cc1cccc(OC2CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)c1
InChIKey: WNMPCTBMTFHJNC-RTWAWAEBSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 350.46, ALogP 4.1, HBA 2, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): Cc1ccc(OC2CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)cc1
InChIKey: VWNSXALPPPGQJH-RTWAWAEBSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 350.46, ALogP 4.1, HBA 2, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2ccccc2C(F)(F)F)CC1
InChIKey: RHKQMEJHVDMXBB-MJGOQNOKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 404.43, ALogP 4.81, HBA 2, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2cccc(C(F)(F)F)c2)CC1
InChIKey: MBKVBMZIKBANGV-UXHICEINSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 404.43, ALogP 4.81, HBA 2, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1
InChIKey: QEGWVLIYGKYYLC-UXHICEINSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 404.43, ALogP 4.81, HBA 2, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): COc1ccccc1OC1CCN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)CC1
InChIKey: QFZSYODICSAJRA-MOPGFXCFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 366.46, ALogP 3.8, HBA 3, HBD 1, PSA 50.8, QED 0.88
Compound (SMILES): COc1cccc(OC2CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)c1
InChIKey: SZZZSEFVEXYPNO-RTWAWAEBSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 366.46, ALogP 3.8, HBA 3, HBD 1, PSA 50.8, QED 0.88
Compound (SMILES): COc1ccc(OC2CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)cc1
InChIKey: OAXPMVRHIGWDJP-RTWAWAEBSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 366.46, ALogP 3.8, HBA 3, HBD 1, PSA 50.8, QED 0.88
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2ccccc2-c2ccccc2)CC1
InChIKey: JXZJRPROLYXOJQ-RPBOFIJWSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 412.53, ALogP 5.46, HBA 2, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2cccc(-c3ccccc3)c2)CC1
InChIKey: PMKHFAXZSOGNAS-FTJBHMTQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 412.53, ALogP 5.46, HBA 2, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2ccc(-c3ccccc3)cc2)CC1
InChIKey: UOYCWQZNXUQGJP-FTJBHMTQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 412.53, ALogP 5.46, HBA 2, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): O=C(O)c1ccccc1OC1CCN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)CC1
InChIKey: LWJLLNWIYPFNKJ-MOPGFXCFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 380.44, ALogP 3.49, HBA 3, HBD 2, PSA 78.87, QED 0.83
Compound (SMILES): O=C(O)c1cccc(OC2CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)c1
InChIKey: HMAXYDGCESYYAY-UXHICEINSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 380.44, ALogP 3.49, HBA 3, HBD 2, PSA 78.87, QED 0.83
Compound (SMILES): O=C(O)c1ccc(OC2CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)cc1
InChIKey: RMDLWEQKSRAHQE-UXHICEINSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 380.44, ALogP 3.49, HBA 3, HBD 2, PSA 78.87, QED 0.83
Compound (SMILES): O=C(O)Cc1ccc(OC2CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)cc1
InChIKey: WUGMQEQDVAWHIG-RTWAWAEBSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 56.6 nM (pChEMBL 7.25)
Descriptors: MW 394.47, ALogP 3.42, HBA 3, HBD 2, PSA 78.87, QED 0.79
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2ccc(-c3nn[nH]n3)cc2)CC1
InChIKey: YPXHRVREWGTCMZ-UXHICEINSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 404.47, ALogP 2.98, HBA 5, HBD 2, PSA 96.03, QED 0.68
Compound (SMILES): O=C(O)c1ccc(OC2CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)c(Cl)c1
InChIKey: VYIHTZCGBYAQRV-MJGOQNOKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 414.89, ALogP 4.15, HBA 3, HBD 2, PSA 78.87, QED 0.77
Compound (SMILES): O=C(O)Cc1ccc(OC2CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)c(Cl)c1
InChIKey: ZLXWJSDMTQSYFT-QUCCMNQESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.92, ALogP 4.08, HBA 3, HBD 2, PSA 78.87, QED 0.73
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2ccccc2)CC1
InChIKey: SAKQSHLUPVUJDT-UXHICEINSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 336.44, ALogP 3.8, HBA 2, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2ccccn2)CC1
InChIKey: DLKMRKXWNNOOQN-MSOLQXFVSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 337.42, ALogP 3.19, HBA 3, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2cccnc2)CC1
InChIKey: FZJHINRTURDHLS-MOPGFXCFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 337.42, ALogP 3.19, HBA 3, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2ccncc2)CC1
InChIKey: SMTNPXAWRZTFQE-MOPGFXCFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 337.42, ALogP 3.19, HBA 3, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2ncccn2)CC1
InChIKey: NYYOUJRVKSVQEF-SJORKVTESA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 338.41, ALogP 2.59, HBA 4, HBD 1, PSA 67.35, QED 0.93
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2cnccn2)CC1
InChIKey: ZXWMERXCJLAWGS-SJORKVTESA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 338.41, ALogP 2.59, HBA 4, HBD 1, PSA 67.35, QED 0.93
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(OC(c2ccccc2)c2ccccc2)CC1
InChIKey: WOVTZPLNPZVRAZ-FTJBHMTQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 426.56, ALogP 5.52, HBA 2, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2ccccc2Cl)CC1
InChIKey: WBQQANWTXAHQPL-MJGOQNOKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 370.88, ALogP 4.45, HBA 2, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): COc1ccccc1-c1noc(C)c1-c1ccccc1
InChIKey: VOOQSTGFHFLTEV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by peroxidase activity-based colorimetric assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 265.31, ALogP 4.33, HBA 3, HBD 0, PSA 35.26, QED 0.71
Compound (SMILES): CCc1onc(-c2ccc(Cl)o2)c1-c1ccccc1
InChIKey: WTCKSPVFQVUTAT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by peroxidase activity-based colorimetric assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 273.72, ALogP 4.82, HBA 3, HBD 0, PSA 39.17, QED 0.69
Compound (SMILES): Nc1onc(-c2ccc(Cl)o2)c1-c1ccccc1
InChIKey: ABPABQXEIYHSAF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human OVCAR3 cells using [14C]arachidonic acid as substrate preincubated for 30 mins before substrate addition by radioactivity scanning technique
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 260.68, ALogP 3.84, HBA 4, HBD 1, PSA 65.19, QED 0.76
Compound (SMILES): Cc1onc(-c2ccc(Cl)o2)c1-c1ccc(N)cc1
InChIKey: MEEQMSFMUXWSIT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by peroxidase activity-based colorimetric assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 274.71, ALogP 4.15, HBA 4, HBD 1, PSA 65.19, QED 0.71
Compound (SMILES): COc1cc(C(O)P(=O)(O)CC[C@H](N)C(=O)O)cc([N+](=O)[O-])c1O
InChIKey: PEXVMHLARUAHNC-KAJCPDDVSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Displacement of [3H]-L-AP4 from human mGlu4 receptor
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 364.25, ALogP 0.37, HBA 8, HBD 5, PSA 193.45, QED 0.24
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc(OCC(=O)O)cc1)C(=O)O
InChIKey: BGOFVWMHMQISHB-NKUHCKNESA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity against LSP4-202-induced rat mGlu7 activation transfected in HEK293 cells co-transfected with chimeric Gqi9 assessed as decrease in LSP4-202 potency by measuring LSP4-202 pEC50 incubated for 24 hrs by IP-one HTRF assay
Measurement: EC50 = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 347.26, ALogP 0.21, HBA 6, HBD 5, PSA 167.38, QED 0.39
Compound (SMILES): CC(C)(C)CCN1C(=O)[C@H](CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)S[C@@H]1c1cccc(F)c1N1CCN(C(C)(C)C)CC1
InChIKey: CWVIRPPISINNPT-LBHUVFDKSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 706.97, ALogP 6.6, HBA 6, HBD 1, PSA 79.44, QED 0.35
Compound (SMILES): CC(C)(C)CCN1C(=O)[C@H](CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)S[C@H]1c1cccc(F)c1N1CCN(C(C)(C)C)CC1
InChIKey: CWVIRPPISINNPT-IKYOIFQTSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 706.97, ALogP 6.6, HBA 6, HBD 1, PSA 79.44, QED 0.35
Compound (SMILES): CC(C)CCN(Cc1cc(Br)c(O)c(Br)c1)C(=O)CCC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: XRFWGSPBZSJZIB-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 664.44, ALogP 6.11, HBA 4, HBD 2, PSA 93.19, QED 0.34
Compound (SMILES): CC(C)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1
InChIKey: OUIAZNGFOJCWAF-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 520.7, ALogP 5.1, HBA 4, HBD 1, PSA 72.96, QED 0.55
Compound (SMILES): CN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1
InChIKey: IJLIIUFDULATGC-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 464.59, ALogP 3.69, HBA 4, HBD 1, PSA 72.96, QED 0.75
Compound (SMILES): CC(C)N1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1
InChIKey: KVNRSIQTHSNGTF-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 492.65, ALogP 4.47, HBA 4, HBD 1, PSA 72.96, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)/C=C/CN2CCCCC2C)CCO4)c1
InChIKey: DLRIIBCMCAFNRE-YRNVUSSQSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) after 10 mins
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 467.57, ALogP 4.51, HBA 6, HBD 1, PSA 70.59, QED 0.44
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)/C=C/CN(CC)CC)CCO4)c1
InChIKey: DUTQQQQGZMCEIA-DHZHZOJOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) after 10 mins
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 441.54, ALogP 3.98, HBA 6, HBD 1, PSA 70.59, QED 0.44
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)/C=C/CN2CCCCC2)CCO4)c1
InChIKey: CBDFEHZTEPLMIJ-JXMROGBWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) after 10 mins
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 453.55, ALogP 4.12, HBA 6, HBD 1, PSA 70.59, QED 0.46
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)/C=C/CN2CCN(C)CC2)CCO4)c1
InChIKey: WMXPSZOEUWJJHU-VMPITWQZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) after 10 mins
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 468.56, ALogP 2.88, HBA 7, HBD 1, PSA 73.83, QED 0.46
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)/C=C/CN(C)C)CCO4)c1
InChIKey: JFSSINHNDHIGOR-RMKNXTFCSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) after 10 mins
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 413.48, ALogP 3.2, HBA 6, HBD 1, PSA 70.59, QED 0.51
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)/C=C/CN2CCOCC2)CCCO4)c1
InChIKey: NSNIHPVBQQVEIH-XBXARRHUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of EGFR in human KB cells incubated for 1 hr prior to EGF challenge measured after 6 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.55, ALogP 3.36, HBA 7, HBD 1, PSA 79.82, QED 0.45
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)/C=C/CN2CCN(C)CC2)CCCO4)c1
InChIKey: NNLOVRHHRCJSEE-WEVVVXLNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of EGFR in human KB cells incubated for 1 hr prior to EGF challenge measured after 6 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.59, ALogP 3.27, HBA 7, HBD 1, PSA 73.83, QED 0.44
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)/C=C/CN2CCC(C)CC2)CCCO4)c1
InChIKey: DASTZXOFAXQXBA-WEVVVXLNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of EGFR in human KB cells incubated for 1 hr prior to EGF challenge measured after 6 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.6, ALogP 4.76, HBA 6, HBD 1, PSA 70.59, QED 0.42
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)/C=C/CN2CCCCC2C)CCCO4)c1
InChIKey: ZXWUXTXJLQFCQO-KPKJPENVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of EGFR in human KB cells incubated for 1 hr prior to EGF challenge measured after 6 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.6, ALogP 4.9, HBA 6, HBD 1, PSA 70.59, QED 0.41
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)/C=C/CN2CCCCC2)CCCO4)c1
InChIKey: INESRSWNXDWELW-YRNVUSSQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of EGFR in human KB cells incubated for 1 hr prior to EGF challenge measured after 6 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.57, ALogP 4.51, HBA 6, HBD 1, PSA 70.59, QED 0.44
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)/C=C/CN2CCCC2)CCCO4)c1
InChIKey: IRNOTDPSGSUXEL-UXBLZVDNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of EGFR in human KB cells incubated for 1 hr prior to EGF challenge measured after 6 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.55, ALogP 4.12, HBA 6, HBD 1, PSA 70.59, QED 0.46
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)/C=C/CN(CC)CC)CCCO4)c1
InChIKey: MBQKDIKQYFKUTK-XYOKQWHBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of EGFR in human KB cells incubated for 1 hr prior to EGF challenge measured after 6 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.56, ALogP 4.37, HBA 6, HBD 1, PSA 70.59, QED 0.42
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)/C=C/CN(C)C)CCCO4)c1
InChIKey: FROONGYFEAGQJM-UXBLZVDNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of EGFR in human KB cells incubated for 1 hr prior to EGF challenge measured after 6 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.51, ALogP 3.59, HBA 6, HBD 1, PSA 70.59, QED 0.5
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)/C=C/CN2CCOCC2)CCO4)c1
InChIKey: LKWYXKBTCVQGAD-QPJJXVBHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) after 10 mins
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 455.52, ALogP 2.97, HBA 7, HBD 1, PSA 79.82, QED 0.47
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)/C=C/CN2CCCC2)CCO4)c1
InChIKey: MPZQGVLXKADGSM-RMKNXTFCSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) after 10 mins
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 439.52, ALogP 3.73, HBA 6, HBD 1, PSA 70.59, QED 0.48
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)/C=C/CN2CCC(C)CC2)CCO4)c1
InChIKey: OWUREEFSSOCYKL-VMPITWQZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) after 10 mins
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 467.57, ALogP 4.37, HBA 6, HBD 1, PSA 70.59, QED 0.44
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)C(C)C)cs1
InChIKey: ABUAEJMNHRQEPP-QSCLJHCWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 704.96, ALogP 6.93, HBA 8, HBD 3, PSA 125.55, QED 0.11
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)C(C)C)cs1
InChIKey: NODXVDNUTZZZMM-APGVRMINSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated midazolam 1'-hydroxylase activity
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 718.95, ALogP 6.11, HBA 9, HBD 3, PSA 142.62, QED 0.12
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@H](/C=C/[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)C(C)C)cs1
InChIKey: QUZLDZPTAVNVTK-RVXMEZTNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated midazolam 1'-hydroxylase activity
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 702.95, ALogP 6.71, HBA 8, HBD 3, PSA 125.55, QED 0.11
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@H](CC[C@H](Cc2ccccc2)N(C)C(=O)OCc2cncs2)Cc2ccccc2)C(C)C)cs1
InChIKey: DOSBKYYTXRWRCG-PXTZSQHASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated midazolam 1'-hydroxylase activity
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 718.99, ALogP 7.28, HBA 8, HBD 2, PSA 116.76, QED 0.12
Compound (SMILES): CCC[C@@H](CC[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C)NC(=O)OCc1cncs1
InChIKey: SMWGYCRIYRMWHW-HFASVGIHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated midazolam 1'-hydroxylase activity
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 656.92, ALogP 6.49, HBA 8, HBD 3, PSA 125.55, QED 0.15
Compound (SMILES): CCC[C@@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C
InChIKey: QBOYRTIWRZBXKC-HFASVGIHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated midazolam 1'-hydroxylase activity
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 656.92, ALogP 6.49, HBA 8, HBD 3, PSA 125.55, QED 0.15
Compound (SMILES): CC[C@@H](CC[C@H](CC)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C)NC(=O)OCc1cncs1
InChIKey: RXURCMJQURPYAA-JTAQYXEDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 580.82, ALogP 5.27, HBA 8, HBD 3, PSA 125.55, QED 0.26
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](C)CC[C@H](C)NC(=O)OCc2cncs2)C(C)C)cs1
InChIKey: TYLOVNGZCFIJOG-WFXMLNOXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated midazolam 1'-hydroxylase activity
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 552.77, ALogP 4.49, HBA 8, HBD 3, PSA 125.55, QED 0.34
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H]2OC(C)(C)O[C@@H]2[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
InChIKey: FXUQDXOBSPOBSH-ABANCFTRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated midazolam 1'-hydroxylase activity
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 777.03, ALogP 6.67, HBA 10, HBD 3, PSA 144.01, QED 0.11
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)C(C)C)cs1
InChIKey: ABUAEJMNHRQEPP-NGCAANIMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 704.96, ALogP 6.93, HBA 8, HBD 3, PSA 125.55, QED 0.11
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)NCCCCNC(=O)OCc2cncs2)C(C)C)cs1
InChIKey: OWSUPSVMUSHQHC-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated midazolam 1'-hydroxylase activity
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 524.71, ALogP 3.71, HBA 8, HBD 3, PSA 125.55, QED 0.34
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N(CCCCN(Cc2ccccc2)C(=O)OCc2cncs2)Cc2ccccc2)C(C)C)cs1
InChIKey: HOCVGRINDQNQSX-XIFFEERXSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 704.96, ALogP 7.54, HBA 8, HBD 1, PSA 107.97, QED 0.11
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@H](CCNNC(=O)OCc2cncs2)Cc2ccccc2)C(C)C)cs1
InChIKey: ZATFGROOAKZLGK-RDGATRHJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated midazolam 1'-hydroxylase activity
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 615.83, ALogP 4.44, HBA 9, HBD 4, PSA 137.58, QED 0.15
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@H](CCN(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)C(C)C)cs1
InChIKey: QUSGSABPASEHDF-PPTMTGTBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated midazolam 1'-hydroxylase activity
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 705.95, ALogP 6.35, HBA 9, HBD 3, PSA 128.79, QED 0.11
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)NCCCNC(=O)OCc2cncs2)C(C)C)cs1
InChIKey: SOOCSEFIXRGIQQ-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated midazolam 1'-hydroxylase activity
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 510.69, ALogP 3.32, HBA 8, HBD 3, PSA 125.55, QED 0.38
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N2CCC(NC(=O)OCc3cncs3)CC2)C(C)C)cs1
InChIKey: NXFTYHPDFHJIBT-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated midazolam 1'-hydroxylase activity
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 536.72, ALogP 3.81, HBA 8, HBD 2, PSA 116.76, QED 0.5
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)NC2CCN(C(=O)OCc3cncs3)CC2)C(C)C)cs1
InChIKey: XEKWGMXLJBVYET-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated midazolam 1'-hydroxylase activity
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 536.72, ALogP 3.81, HBA 8, HBD 2, PSA 116.76, QED 0.5
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N(CCCN(Cc2ccccc2)C(=O)OCc2cncs2)Cc2ccccc2)C(C)C)cs1
InChIKey: JNRQQUKZSNQOTK-YTTGMZPUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated midazolam 1'-hydroxylase activity
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 690.94, ALogP 7.15, HBA 8, HBD 1, PSA 107.97, QED 0.13
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@H](CCN(Cc2ccccc2)C(=O)OCc2cncs2)Cc2ccccc2)C(C)C)cs1
InChIKey: BVNBEUVSHPWWQG-PPTMTGTBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 690.94, ALogP 6.85, HBA 8, HBD 2, PSA 116.76, QED 0.13
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CCN(Cc2ccccc2)C(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey: BIJHYGNWGXBYFX-LDNVYYCDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 762.01, ALogP 5.91, HBA 10, HBD 2, PSA 129.23, QED 0.13
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CCN(Cc2ccc(Cl)cc2)C(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey: NFZMNPXRMSSCSR-LDNVYYCDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated midazolam 1'-hydroxylase activity
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 796.46, ALogP 6.57, HBA 10, HBD 2, PSA 129.23, QED 0.12
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CCN(Cc2ccccc2Cl)C(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey: YBLOSHNBIZTDHF-NQVJXQQZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated midazolam 1'-hydroxylase activity
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 796.46, ALogP 6.57, HBA 10, HBD 2, PSA 129.23, QED 0.12
Compound (SMILES): CC(C)CN(CC[C@H](Cc1ccccc1)NC(=O)[C@H](CCN1CCOCC1)NC(=O)N(C)Cc1csc(C(C)C)n1)C(=O)OCc1cncs1
InChIKey: ZIPRFFCNESKMRB-PPTMTGTBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated midazolam 1'-hydroxylase activity
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 728, ALogP 5.37, HBA 10, HBD 2, PSA 129.23, QED 0.18
Compound (SMILES): CC(C)CN(CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)[C@H](CCN1CCOCC1)NC(=O)N(C)Cc1csc(C(C)C)n1
InChIKey: AUEWZJYNVLYDFR-PPTMTGTBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 728, ALogP 5.37, HBA 10, HBD 2, PSA 129.23, QED 0.18
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)NCCNC(=O)OCc2cncs2)C(C)C)cs1
InChIKey: QCYOPAQQXNLZEV-KRWDZBQOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated midazolam 1'-hydroxylase activity
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 496.66, ALogP 2.93, HBA 8, HBD 3, PSA 125.55, QED 0.41
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N2CCN(C(=O)OCc3cncs3)CC2)C(C)C)cs1
InChIKey: PUCUZOUCEHETGM-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated midazolam 1'-hydroxylase activity
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 522.7, ALogP 3.37, HBA 8, HBD 1, PSA 107.97, QED 0.57
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
InChIKey: KJFJLGNTFRFOMY-CHQNGUEUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 676.91, ALogP 6.15, HBA 8, HBD 3, PSA 125.55, QED 0.14
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)NC(Cc2ccccc2)CN(Cc2ccccc2)C(=O)OCc2cncs2)cs1
InChIKey: HPCUDPZRFYSGPP-AEHIRBQFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated midazolam 1'-hydroxylase activity
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 747.99, ALogP 5.52, HBA 10, HBD 2, PSA 129.23, QED 0.14
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N(C)[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)C(C)C)cs1
InChIKey: AYNKEDQCQUBXKC-PXTZSQHASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated midazolam 1'-hydroxylase activity
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 718.99, ALogP 7.28, HBA 8, HBD 2, PSA 116.76, QED 0.12
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(O[C@H]2CCN(c3ccnc(F)c3)C2)c1
InChIKey: ULLVSXLCIMTNQM-IBGZPJMESA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 5827 nM (pChEMBL 5.239999771118164)
Descriptors: MW 483.5, ALogP 3.84, HBA 6, HBD 3, PSA 99.35, QED 0.28
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(O[C@@H]2CCN(c3ccnc(F)c3)C2)c1
InChIKey: ULLVSXLCIMTNQM-LJQANCHMSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.5, ALogP 3.84, HBA 6, HBD 3, PSA 99.35, QED 0.28
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(C2CCN(c3ccnc(F)c3)C2)c1
InChIKey: XJVHQVSZWYUGJK-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.5, ALogP 4.18, HBA 5, HBD 3, PSA 90.12, QED 0.3
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(C2CCN(c3ccnc(F)c3)CC2)c1
InChIKey: QXGXJBRTRMTKOC-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.53, ALogP 4.57, HBA 5, HBD 3, PSA 90.12, QED 0.29
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(C2CN(c3ccnc(F)c3)C2)c1
InChIKey: UVKZQVCPVZXPHH-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.48, ALogP 3.79, HBA 5, HBD 3, PSA 90.12, QED 0.32
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(OCCCn2ccnc2)c1
InChIKey: PCRCFPMHQKVAMW-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.46, ALogP 3.31, HBA 6, HBD 3, PSA 101.04, QED 0.3
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(OCCn2ccnc2)c1
InChIKey: YULRHTXKTTVFGH-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.44, ALogP 2.92, HBA 6, HBD 3, PSA 101.04, QED 0.4
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1ccc(OCCn2ccnc2)cc1
InChIKey: GGZLVOAXOXQJIG-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 7368 nM (pChEMBL 5.130000114440918)
Descriptors: MW 413.44, ALogP 2.92, HBA 6, HBD 3, PSA 101.04, QED 0.4
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1ccc(OCCCn2ccnc2)cc1
InChIKey: MHRPDZTYNYCVEB-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.46, ALogP 3.31, HBA 6, HBD 3, PSA 101.04, QED 0.3
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1ccccc1OCCn1ccnc1
InChIKey: QLNVMVUPVQLKAN-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.44, ALogP 2.92, HBA 6, HBD 3, PSA 101.04, QED 0.4
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1ccc(OCCCNc2ccnc(F)c2)cc1
InChIKey: KASQUAQOPLNJCY-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.49, ALogP 4.06, HBA 6, HBD 4, PSA 108.14, QED 0.17
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1ccc(OCCNc2ccnc(F)c2)cc1
InChIKey: QITNSGLALOTVGB-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 9844 nM (pChEMBL 5.010000228881836)
Descriptors: MW 457.47, ALogP 3.67, HBA 6, HBD 4, PSA 108.14, QED 0.18
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1ccccc1OCCNc1ccnc(F)c1
InChIKey: FPGIZZNRCUIQNC-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.47, ALogP 3.67, HBA 6, HBD 4, PSA 108.14, QED 0.18
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(OCCNc2ccnc(F)c2)c1
InChIKey: SUEDYPJQGIJAGG-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.47, ALogP 3.67, HBA 6, HBD 4, PSA 108.14, QED 0.18
Compound (SMILES): Cn1cc(C2=C(Nc3cccc(OCCNc4ccnc(F)c4)c3)C(=O)NC2=O)c2ccccc21
InChIKey: XKLMCGLZGMCFOY-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 5104 nM (pChEMBL 5.289999961853027)
Descriptors: MW 471.49, ALogP 3.68, HBA 7, HBD 3, PSA 97.28, QED 0.21
Compound (SMILES): CN(CCOc1cccc(NC2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c1)c1ccnc(F)c1
InChIKey: SKJAPOHPBVKPHD-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 995 nM (pChEMBL 6)
Descriptors: MW 471.49, ALogP 3.7, HBA 6, HBD 3, PSA 99.35, QED 0.27
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(OCCNc2ccccn2)c1
InChIKey: AUQNPXZUODJNHQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 1499 nM (pChEMBL 5.820000171661377)
Descriptors: MW 439.48, ALogP 3.53, HBA 6, HBD 4, PSA 108.14, QED 0.25
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(OCCNc2cnccn2)c1
InChIKey: KGJWKDFUFAXPGB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 440.46, ALogP 2.93, HBA 7, HBD 4, PSA 121.03, QED 0.25
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(OCCNc2ccccc2)c1
InChIKey: SPNQCCDFUJMDJM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 438.49, ALogP 4.14, HBA 5, HBD 4, PSA 95.25, QED 0.25
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(OCCNc2cc(F)cc(F)c2)c1
InChIKey: NNYUDHVYIMJYAQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 1387 nM (pChEMBL 5.860000133514404)
Descriptors: MW 474.47, ALogP 4.42, HBA 5, HBD 4, PSA 95.25, QED 0.22
Compound (SMILES): O=C1NC(=O)C(c2ccccc2)=C1Nc1cccc(OCCNc2ccnc(F)c2)c1
InChIKey: SHEQZUSXNKTDJT-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.43, ALogP 3.19, HBA 6, HBD 3, PSA 92.35, QED 0.3