lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(=O)C(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: KUZXMNYNPRMUEY-RCZVLFRGSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition Assay: On the day of the uptake experiment, 10 mM HEPES was added to Hank's Balanced Salt Solution, and the pH was adjusted to 7.4 with TRIS (HBSSH). The assay buffer was prepared by adding 100 uM [3H]-taurocholate and 10 uM cold taurocholate to room temperature HBSSH. A separate washing buffer was prepared by adding 10 uM cold taurocholate to HBSSH (30 ml per assay plate) and placed on ice. Using 100% DMSO, 8 point, 3-fold dilution curves for each test compound was prepared starting at 200 uM. Similarly, an 8 point dose response curve was prepared of the control compound [(3R,5R)-3-butyl-3-ethyl-7,8-bis(methyloxy)-5-phenyl-2,3,4,5-tetrahydro-1,4-benzothiazepine 1,1-dioxide (Brieaddy, L. E. WO9605188, 1996)] starting at 1.8 mM. Drug plates were created by adding 3 uL of each concentration to a v-bottom 96-well plate then diluted 60-fold with 177 uL of assay buffer. Plates were removed from the incubator and allowed to cool to ambient temperature.
Measurement: IC50 = 8992 nM (pChEMBL 5.050000190734863)
Descriptors: MW 488.61, ALogP 3.2, HBA 6, HBD 3, PSA 121.8, QED 0.49
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CP(=O)(O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: KSROWRDKNMGWAM-DHIUTWEWSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62633
Assay: Inhibition of rat ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 481.55, ALogP 4.18, HBA 5, HBD 3, PSA 112.93, QED 0.48
Compound (SMILES): CCCCCc1cc(OC)c2cc(Cc3ccc(Cl)cc3)c(=O)oc2c1
InChIKey: WDFBPYPFEHXVSP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor transfected in CHOK1 cells
Measurement: Ki = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 370.88, ALogP 5.78, HBA 3, HBD 0, PSA 39.44, QED 0.39
Compound (SMILES): CCCCCc1cc(OC)c2cc(Cc3ccc(Br)cc3)c(=O)oc2c1
InChIKey: CMVXSXQKCIEASR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor transfected in CHOK1 cells
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 415.33, ALogP 5.89, HBA 3, HBD 0, PSA 39.44, QED 0.36
Compound (SMILES): COc1ccccc1Cc1cc2c(C)c(OC)c(C)c(C)c2oc1=O
InChIKey: OCIKJMOYJJXYOY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor transfected in CHOK1 cells
Measurement: Ki = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 338.4, ALogP 4.33, HBA 4, HBD 0, PSA 48.67, QED 0.66
Compound (SMILES): COc1c(C)c(C)c2oc(=O)c(Cc3ccccc3)cc2c1C
InChIKey: GWLDYBULTJKXBC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor transfected in CHOK1 cells
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 308.38, ALogP 4.32, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): Cc1c(O)c(C)c2cc(Cc3ccccc3)c(=O)oc2c1C
InChIKey: IYQVJJRCWZSDNK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor transfected in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 294.35, ALogP 4.01, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): COc1c(C)c(C)c2oc(=O)c(Cc3ccc(F)cc3)cc2c1C
InChIKey: SFAFBMCTCOQXBE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor transfected in CHOK1 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 326.37, ALogP 4.46, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): Cc1c(O)c(C)c2cc(Cc3ccc(F)cc3)c(=O)oc2c1C
InChIKey: LBDROKKDHALWFK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor transfected in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 312.34, ALogP 4.15, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): COc1c(C)c(C)c2oc(=O)c(Cc3ccccc3C)cc2c1C
InChIKey: YXEIXPIEHMXGPU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor transfected in CHOK1 cells
Measurement: Ki = 7860 nM (pChEMBL 5.110000133514404)
Descriptors: MW 322.4, ALogP 4.63, HBA 3, HBD 0, PSA 39.44, QED 0.66
Compound (SMILES): Cc1ccccc1Cc1cc2c(C)c(O)c(C)c(C)c2oc1=O
InChIKey: YMIVMZWPBGUNRO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor transfected in CHOK1 cells
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 308.38, ALogP 4.32, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): CCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: ZROLHBHDLIHEMS-HUUCEWRRSA-N
Target: Transient receptor potential cation channel subfamily V member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQA5
Assay: Inhibition of TRPV5 channel (unknown origin) by Patch-clamp assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 286.42, ALogP 4.96, HBA 2, HBD 1, PSA 29.46, QED 0.78
Compound (SMILES): COC(=O)C(C)(C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(C)C.O=C(O)/C=C/C(=O)O
InChIKey: HRKURXRITFZRNS-ZOEOTTPFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 539.12, ALogP 2.43, HBA 7, HBD 3, PSA 125.2, QED 0.37
Compound (SMILES): Cc1ccc(F)cc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)O)C(C)C)CC1=O.O=C(O)CCC(=O)O
InChIKey: MMXVRORPEQJQSG-JLBKCEDKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 522.66, ALogP 2.14, HBA 6, HBD 4, PSA 136.2, QED 0.35
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)N[C@H]1CC[C@H](O)CC1.O=C(O)/C=C/C(=O)O
InChIKey: FGHNBSKLHNKAOS-HCLOXSOVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 523.12, ALogP 2.54, HBA 6, HBD 4, PSA 119.13, QED 0.4
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC1CCOCC1.O=C(O)/C=C/C(=O)O
InChIKey: VAOOMQYCTRTUHG-KHFCCCFJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 509.09, ALogP 2.41, HBA 6, HBD 3, PSA 108.13, QED 0.47
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ccccc1.O=C(O)/C=C/C(=O)O
InChIKey: LPOBOXYDUSJKNM-YGQSSHESSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 501.07, ALogP 3.76, HBA 5, HBD 3, PSA 98.9, QED 0.49
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ccccn1.O=C(O)/C=C/C(=O)O
InChIKey: TWJBDFXMDWORAY-ZOEOTTPFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 502.06, ALogP 3.15, HBA 6, HBD 3, PSA 111.79, QED 0.49
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1cccnc1.O=C(O)/C=C/C(=O)O
InChIKey: OTLUFAJWMPLPNQ-KHFCCCFJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 502.06, ALogP 3.15, HBA 6, HBD 3, PSA 111.79, QED 0.49
Compound (SMILES): Cc1ccc(F)cc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)Nc2cccnc2)C(C)C)CC1=O.O=C(O)/C=C/C(=O)O
InChIKey: YJRQCSRYPFUXLF-RKSJUUMDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 499.63, ALogP 2.95, HBA 6, HBD 3, PSA 111.79, QED 0.49
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ccncc1.O=C(O)/C=C/C(=O)O
InChIKey: TXFNTVNLQNAVQG-KHFCCCFJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 502.06, ALogP 3.15, HBA 6, HBD 3, PSA 111.79, QED 0.49
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ccc(F)cc1.O=C(O)/C=C/C(=O)O
InChIKey: AZXVXQJMYXCWOU-YGQSSHESSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 519.06, ALogP 3.9, HBA 5, HBD 3, PSA 98.9, QED 0.47
Compound (SMILES): CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ccc(F)cc1.O=C(O)/C=C/C(=O)O
InChIKey: NZTWKHKHRXMGMY-AGDLHLBKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 505.03, ALogP 3.65, HBA 5, HBD 3, PSA 98.9, QED 0.48
Compound (SMILES): CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ccc(C)cc1.O=C(O)/C=C/C(=O)O
InChIKey: BDLKCTUQNDYGBD-AFDICRJOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 501.07, ALogP 3.82, HBA 5, HBD 3, PSA 98.9, QED 0.49
Compound (SMILES): CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ccc(OC)cc1.O=C(O)/C=C/C(=O)O
InChIKey: KMUUZWJSHWFOMV-TXFXHWNKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 517.07, ALogP 3.52, HBA 6, HBD 3, PSA 108.13, QED 0.45
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ccc(F)c(F)c1.O=C(O)/C=C/C(=O)O
InChIKey: GJUBORZVRNBSHS-OMPAKKSWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 537.05, ALogP 4.03, HBA 5, HBD 3, PSA 98.9, QED 0.45
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ccc(F)cc1F.O=C(O)/C=C/C(=O)O
InChIKey: OOBHUCDGGPCIQC-ADWCNJLESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 537.05, ALogP 4.03, HBA 5, HBD 3, PSA 98.9, QED 0.45
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ccc(F)cn1.O=C(O)/C=C/C(=O)O
InChIKey: GMRJOIDVBUYXOU-ZOEOTTPFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 520.05, ALogP 3.29, HBA 6, HBD 3, PSA 111.79, QED 0.47
Compound (SMILES): CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ccc(F)cn1.O=C(O)/C=C/C(=O)O
InChIKey: YENZHOKGLNALNZ-CDUFDCNQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 506.02, ALogP 3.04, HBA 6, HBD 3, PSA 111.79, QED 0.48
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ncc(F)cc1F.O=C(O)/C=C/C(=O)O
InChIKey: JMTUAXYINKFKBA-OJZCOZNFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 538.04, ALogP 3.43, HBA 6, HBD 3, PSA 111.79, QED 0.45
Compound (SMILES): CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1cc(OC)ccn1.O=C(O)/C=C/C(=O)O
InChIKey: MJIGCOZDWCSAIN-WOPWHJBVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 518.06, ALogP 2.91, HBA 7, HBD 3, PSA 121.02, QED 0.44
Compound (SMILES): Cc1cccc(NC(=O)[C@@H](C[C@H](O)[C@@H](N)CN2CC(=O)N(c3ccccc3Cl)CC2(C)C)C(C)C)n1.O=C(O)/C=C/C(=O)O
InChIKey: KXXVQXQRROMTOK-KHFCCCFJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 516.09, ALogP 3.46, HBA 6, HBD 3, PSA 111.79, QED 0.47
Compound (SMILES): CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ncccc1C.O=C(O)/C=C/C(=O)O
InChIKey: SHCGGZNMIACEJY-ARIQWCJUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 502.06, ALogP 3.21, HBA 6, HBD 3, PSA 111.79, QED 0.49
Compound (SMILES): CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NCC(CC)(CC)CO.O=C(O)/C=C/C(=O)O
InChIKey: PDIPRAGAGFHGDS-AFFZKUOTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 525.13, ALogP 2.79, HBA 6, HBD 4, PSA 119.13, QED 0.31
Compound (SMILES): CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NCC1(CO)CCCC1.O=C(O)/C=C/C(=O)O
InChIKey: VDXSQAREXHNZLD-AFFZKUOTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 523.12, ALogP 2.54, HBA 6, HBD 4, PSA 119.13, QED 0.35
Compound (SMILES): CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NCC1(CO)CCCCC1.O=C(O)/C=C/C(=O)O
InChIKey: MPTIHTGQJBOZJA-RUVSUAKZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 537.15, ALogP 2.93, HBA 6, HBD 4, PSA 119.13, QED 0.35
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2.O=C(O)/C=C/C(=O)O
InChIKey: KMKUHGYQKGFLNT-YZLUAOJISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 575.19, ALogP 3.17, HBA 6, HBD 4, PSA 119.13, QED 0.36
Compound (SMILES): CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2.O=C(O)/C=C/C(=O)O
InChIKey: KLVCBVLNAFDACD-HQTLOMLCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 561.17, ALogP 2.93, HBA 6, HBD 4, PSA 119.13, QED 0.37
Compound (SMILES): C[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2.O=C(O)/C=C/C(=O)O
InChIKey: BCJISOOGYDGLRG-INXDDXHUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 547.14, ALogP 2.54, HBA 6, HBD 4, PSA 119.13, QED 0.4
Compound (SMILES): CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)N[C@H]1C2CC3CC1C[C@@](O)(C3)C2.O=C(O)/C=C/C(=O)O
InChIKey: KLVCBVLNAFDACD-BLHNCBPMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 561.17, ALogP 2.93, HBA 6, HBD 4, PSA 119.13, QED 0.37
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC12CC3CC(CC(O)(C3)C1)C2.O=C(O)/C=C/C(=O)O
InChIKey: JKYRXOBVAYWQBX-CKYBPGCBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 575.19, ALogP 3.32, HBA 6, HBD 4, PSA 119.13, QED 0.36
Compound (SMILES): CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2.O=C(O)/C=C/C(=O)O
InChIKey: ZGUFLKVSQCZISW-OOOIDCFASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 588.19, ALogP 2.67, HBA 6, HBD 4, PSA 141.99, QED 0.33
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2.O=C(O)/C=C/C(=O)O
InChIKey: IPRJGSCXVMUHHG-SMSVTTFPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 593.18, ALogP 3.31, HBA 6, HBD 4, PSA 119.13, QED 0.35
Compound (SMILES): CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2.O=C(O)/C=C/C(=O)O
InChIKey: KJYCXGJWPBATJE-PPRGGRFPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 579.16, ALogP 3.07, HBA 6, HBD 4, PSA 119.13, QED 0.36
Compound (SMILES): Cc1ccc(F)cc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)C(C)C)CC1=O.O=C(O)/C=C/C(=O)O
InChIKey: MBYAYSWAELNPOD-ASINDMQKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 572.77, ALogP 2.97, HBA 6, HBD 4, PSA 119.13, QED 0.36
Compound (SMILES): CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2C)CC1(C)C)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2.O=C(O)/C=C/C(=O)O
InChIKey: IFHOXFKPDXHWEZ-BAFTVBHMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 558.74, ALogP 2.72, HBA 6, HBD 4, PSA 119.13, QED 0.37
Compound (SMILES): O=c1[nH]c2cc(-c3cccc(Cl)c3)ccc2c2[nH]c(-c3c(F)cccc3Cl)nc12
InChIKey: QFQMKJXIFPLCNP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.26, ALogP 6.18, HBA 2, HBD 2, PSA 61.54, QED 0.36
Compound (SMILES): O=c1[nH]c2cc(-c3ccc(Cl)cc3)ccc2c2[nH]c(-c3c(F)cccc3Cl)nc12
InChIKey: PAWQBUAAGSRLHH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.26, ALogP 6.18, HBA 2, HBD 2, PSA 61.54, QED 0.36
Compound (SMILES): O=c1[nH]c2ccccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: QCEDWPSURNZKTH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.73, ALogP 3.72, HBA 2, HBD 2, PSA 61.54, QED 0.56
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: NMAXYWKTMNUWHI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.17, ALogP 4.38, HBA 2, HBD 2, PSA 61.54, QED 0.54
Compound (SMILES): O=c1[nH]c2ccc(Br)cc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: ZBUKSUSOANBWHJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.62, ALogP 4.49, HBA 2, HBD 2, PSA 61.54, QED 0.52
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: DSKHNDVPASXXTC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.17, ALogP 4.38, HBA 2, HBD 2, PSA 61.54, QED 0.54
Compound (SMILES): Cc1ccc2c(c1)[nH]c(=O)c1nc(-c3ccccc3Cl)[nH]c12
InChIKey: JCWUZABSZGZYPB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.76, ALogP 4.03, HBA 2, HBD 2, PSA 61.54, QED 0.56
Compound (SMILES): CCc1ccc2c(c1)[nH]c(=O)c1nc(-c3ccccc3Cl)[nH]c12
InChIKey: PXZRQATTWSLRPF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.78, ALogP 4.29, HBA 2, HBD 2, PSA 61.54, QED 0.58
Compound (SMILES): CCCc1ccc2c(c1)[nH]c(=O)c1nc(-c3ccccc3Cl)[nH]c12
InChIKey: ITJZUXOTSQYHCL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.81, ALogP 4.68, HBA 2, HBD 2, PSA 61.54, QED 0.57
Compound (SMILES): CCCCc1ccc2c(c1)[nH]c(=O)c1nc(-c3ccccc3Cl)[nH]c12
InChIKey: FPXKRKAWESOZII-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.84, ALogP 5.07, HBA 2, HBD 2, PSA 61.54, QED 0.54
Compound (SMILES): CCCCCc1ccc2c(c1)[nH]c(=O)c1nc(-c3ccccc3Cl)[nH]c12
InChIKey: JULNGCZCLLQCAU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.86, ALogP 5.46, HBA 2, HBD 2, PSA 61.54, QED 0.46
Compound (SMILES): CCCCCCc1ccc2c(c1)[nH]c(=O)c1nc(-c3ccccc3Cl)[nH]c12
InChIKey: RCYUPGBXIPSPFZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.89, ALogP 5.85, HBA 2, HBD 2, PSA 61.54, QED 0.41
Compound (SMILES): O=c1[nH]c2cc(-c3ccccc3)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: SJSIOPWZUMWNBI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.83, ALogP 5.39, HBA 2, HBD 2, PSA 61.54, QED 0.44
Compound (SMILES): O=c1[nH]c2cc(Cc3ccccc3)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: XOMUBBMQPXUGME-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.85, ALogP 5.32, HBA 2, HBD 2, PSA 61.54, QED 0.44
Compound (SMILES): O=c1[nH]c2cc(CCc3ccccc3)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: ZSFXNHSRMWAYAN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 399.88, ALogP 5.51, HBA 2, HBD 2, PSA 61.54, QED 0.42
Compound (SMILES): O=c1[nH]c2cc(-c3ccc4ccccc4c3)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: JOJCAIVXGLEAHI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.89, ALogP 6.55, HBA 2, HBD 2, PSA 61.54, QED 0.33
Compound (SMILES): O=c1[nH]c2cc(-c3cccs3)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: KWSYUYDFIFYONI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.86, ALogP 5.45, HBA 3, HBD 2, PSA 61.54, QED 0.43
Compound (SMILES): O=c1[nH]c2cc(-c3ccco3)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: HEDJFFINYDHRNV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.79, ALogP 4.98, HBA 3, HBD 2, PSA 74.68, QED 0.47
Compound (SMILES): O=c1[nH]c2cc(-c3cccnc3)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: WCVGPCAQEVCGQB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.82, ALogP 4.79, HBA 3, HBD 2, PSA 74.43, QED 0.47
Compound (SMILES): O=c1[nH]c2cc(-c3ccncc3)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: FUSNGHKYBLQGJW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.82, ALogP 4.79, HBA 3, HBD 2, PSA 74.43, QED 0.47
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)[C@@H]1CCc2ccc(OS(=O)(=O)c3ccc(OC)cc3)cc2C1
InChIKey: ORCOYEPVULXWLK-GDLZYMKVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat cloned dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 1076 nM (pChEMBL 5.96999979019165)
Descriptors: MW 563.76, ALogP 4.85, HBA 7, HBD 0, PSA 62.32, QED 0.31
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)[C@H]1CCc2c(cccc2OS(=O)(=O)c2ccc(C)cc2)C1
InChIKey: JECVAPXLXCEDIY-LJAQVGFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat cloned dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 547.77, ALogP 5.15, HBA 6, HBD 0, PSA 53.09, QED 0.33
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)[C@H]1CCc2c(cccc2OS(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: GZGWAKWNOGWXBF-NDEPHWFRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat cloned dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 563.76, ALogP 4.85, HBA 7, HBD 0, PSA 62.32, QED 0.31
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)[C@@H]1CCc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2C1
InChIKey: NFQNUWPIIZWIKT-SSEXGKCCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat cloned dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 562.78, ALogP 4.89, HBA 6, HBD 1, PSA 65.12, QED 0.36
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2C1
InChIKey: NFQNUWPIIZWIKT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat cloned dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 64.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 562.78, ALogP 4.89, HBA 6, HBD 1, PSA 65.12, QED 0.36
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C1
InChIKey: YXMJJRWBZVDXTQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat cloned dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 546.78, ALogP 5.19, HBA 5, HBD 1, PSA 55.89, QED 0.38
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2ccc(NC(C)=O)cc2C1
InChIKey: YLNYEYWOWDFGPH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat cloned dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 1296 nM (pChEMBL 5.889999866485596)
Descriptors: MW 434.63, ALogP 4.04, HBA 4, HBD 1, PSA 38.82, QED 0.68
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2ccc(NC(=O)c3ccccc3)cc2C1
InChIKey: BHBAIXGPPLACOR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat cloned dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 496.7, ALogP 5.33, HBA 4, HBD 1, PSA 38.82, QED 0.43
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2C1
InChIKey: HBJAUIGRDDZSRE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat cloned dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 600.75, ALogP 5.9, HBA 5, HBD 1, PSA 55.89, QED 0.31
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(Oc3ccc(Cl)cc3)c2)SC1=S
InChIKey: LWUFTFQHOBKBLL-FLVGQNKLSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B polymerase M423T mutant assessed as inhibition of radioactive UMP incorporation into nascent RNA using poly aA/U12 template-primer after 1hr by liquid scintillation counting analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 496.01, ALogP 6.03, HBA 5, HBD 1, PSA 66.84, QED 0.32
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(Oc3ccc(Cl)c(Cl)c3)c2)SC1=S
InChIKey: OUWMJBNJNYWPCU-OKIKLVOASA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B polymerase M423T mutant assessed as inhibition of radioactive UMP incorporation into nascent RNA using poly aA/U12 template-primer after 1hr by liquid scintillation counting analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 530.45, ALogP 6.68, HBA 5, HBD 1, PSA 66.84, QED 0.27
Compound (SMILES): O=C(c1ccccc1F)c1cc(F)ccc1/C=C\OCCN1CCCC(C(=O)O)C1
InChIKey: YLFLEEKXJUNEEA-XFXZXTDPSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 415.44, ALogP 3.98, HBA 4, HBD 1, PSA 66.84, QED 0.4
Compound (SMILES): O=C(c1cccc(F)c1)c1ccc(F)cc1/C=C/OCCN1CCCC(C(=O)O)C1
InChIKey: IWCMUJAARSRKPV-DHZHZOJOSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 415.44, ALogP 3.98, HBA 4, HBD 1, PSA 66.84, QED 0.4
Compound (SMILES): O=C(O)C1CCCN(CCO/C=C/c2ccccc2Cc2ccccc2)C1
InChIKey: ZYHNOHYSMANAKL-NTCAYCPXSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 365.47, ALogP 4.06, HBA 3, HBD 1, PSA 49.77, QED 0.57
Compound (SMILES): O=C(O)C1CCCN(CCO/C=C\c2ccc(F)cc2Cc2ccc(F)cc2)C1
InChIKey: CKGRYFOTNXJPRK-XFXZXTDPSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 401.45, ALogP 4.34, HBA 3, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): O=C(O)C1CCCN(CCO/C=C\c2ccc(F)cc2Cc2ccccc2F)C1
InChIKey: KTUNXHGQFWELDZ-XFXZXTDPSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 401.45, ALogP 4.34, HBA 3, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): O=C(O)C1CCCN(CCO/C=C\c2cc(F)ccc2Cc2ccc(F)cc2)C1
InChIKey: JRTSDOUKJZFNHI-XFXZXTDPSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 91201.08 nM (pChEMBL 4.039999961853027)
Descriptors: MW 401.45, ALogP 4.34, HBA 3, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): O=C(O)C1CCCN(CCO/C=C\c2cc(F)ccc2Cc2cccc(F)c2)C1
InChIKey: HWWDMQPINOYECK-FLIBITNWSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 401.45, ALogP 4.34, HBA 3, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): O=C(O)C1CCCN(CCO/C=C\c2cc(F)ccc2Cc2ccccc2F)C1
InChIKey: LFJRBVHGXKJLHK-XFXZXTDPSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 401.45, ALogP 4.34, HBA 3, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): Cc1nn(-c2cccc(NC(=O)[C@H]3C[C@@H]3c3ccccc3)c2)c(C)c1CC(=O)O
InChIKey: MBBITTNSTABUAE-RTWAWAEBSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding preincubated for 1 hr followed by 50 nM PGD2 and 0.1 nM [35S]-GTPgammaS addition measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 389.46, ALogP 3.86, HBA 4, HBD 2, PSA 84.22, QED 0.67
Compound (SMILES): Cc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccccc1S(=O)(=O)c1ccccc1
InChIKey: IMFBZKHCNXKKLP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding preincubated for 1 hr followed by 50 nM PGD2 and 0.1 nM [35S]-GTPgammaS addition measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 446.53, ALogP 4.37, HBA 5, HBD 1, PSA 89.26, QED 0.46
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C1
InChIKey: PLLWOIRCBAIRMF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat cloned dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 567.2, ALogP 5.53, HBA 5, HBD 1, PSA 55.89, QED 0.35
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2cc3cc[nH]c3cc2C1
InChIKey: OSLJBLWZZFAUQZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat cloned dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 416.61, ALogP 4.56, HBA 3, HBD 1, PSA 25.51, QED 0.61
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2cc3c(cc2C1)NC(N)N3
InChIKey: GJWNNHQBSQJALA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat cloned dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 15922 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.63, ALogP 3.16, HBA 6, HBD 3, PSA 59.8, QED 0.62
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2cc3[nH]cnc3cc2C1
InChIKey: OSGRAXWRUKQVAN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat cloned dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 417.6, ALogP 3.95, HBA 4, HBD 1, PSA 38.4, QED 0.63
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2ccc3nc[nH]c3c2C1
InChIKey: YODDKDGEPXFIPC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat cloned dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 417.6, ALogP 3.95, HBA 4, HBD 1, PSA 38.4, QED 0.63
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2OC)CC1)C1CCc2cc3[nH]c(=O)[nH]c3cc2C1
InChIKey: IPIVRQVYRNSMML-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat cloned dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 463.63, ALogP 3.26, HBA 5, HBD 2, PSA 67.6, QED 0.54
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2OC)CC1)C1CCc2cc3[nH]c(=S)[nH]c3cc2C1
InChIKey: LDKNODGFUIWIJS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat cloned dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 479.69, ALogP 4.63, HBA 5, HBD 2, PSA 50.53, QED 0.46
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2OC)CC1)C1CCc2cc3[nH]cnc3cc2C1
InChIKey: FCNHONVEQFJWFS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat cloned dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 447.63, ALogP 3.96, HBA 5, HBD 1, PSA 47.63, QED 0.57
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)[C@@H]1CCc2ccc(N)cc2C1
InChIKey: FJXRWQLSUYHSFX-RUZDIDTESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillation counting analysis
Measurement: EC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 392.59, ALogP 3.66, HBA 4, HBD 1, PSA 35.74, QED 0.73
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)[C@H]1CCc2ccc(N)cc2C1
InChIKey: FJXRWQLSUYHSFX-VWLOTQADSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat cloned dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 2707 nM (pChEMBL 5.570000171661377)
Descriptors: MW 392.59, ALogP 3.66, HBA 4, HBD 1, PSA 35.74, QED 0.73
Compound (SMILES): CC(C)(O)CCCC1(C)CCc2c(cc3c(c2O)C(=O)C[C@@H](c2ccc(O)c(O)c2)O3)O1
InChIKey: CMJDNOOYGNOVCM-UBDBMELISA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Noncompetitive inhibition of human neutrophil elastase using varying levels of MeOSuc-AAPV-pNA as substrate measured after 30 mins by double-reciprocal Lineweaver-Burk plot analysis
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 442.51, ALogP 4.53, HBA 7, HBD 4, PSA 116.45, QED 0.5
Compound (SMILES): CN1[C@H](CC(=O)NCc2ccccc2)[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@H]2O5.Cl
InChIKey: YNJOIUGHKCLKCS-VIINOKDESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 515.65, ALogP 2.72, HBA 6, HBD 3, PSA 85.27, QED 0.55
Compound (SMILES): CN1[C@@H](CC(=O)Nc2ccccc2)[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@H]2O5.Cl
InChIKey: RRXHFXCTKOEEJU-CLIJKTFFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 501.63, ALogP 3.04, HBA 6, HBD 3, PSA 85.27, QED 0.58