lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C1=C(C)Oc2nc3c(c(N)c2C1c1cc2ccc(OC)cc2nc1Cl)CCCC3
InChIKey: ONOUEXYCZMTYTI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed-type inhibition of electric eel AChE using acetylthiocholine as substrate preincubated for 15 mins followed by substrate addition by Dixon plot analysis
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 465.94, ALogP 4.72, HBA 7, HBD 1, PSA 96.56, QED 0.44
Compound (SMILES): COC(=O)C1=C(C)Oc2nc3c(c(N)c2C1c1cc2ccc(OC)cc2nc1Cl)CCCCC3
InChIKey: STBIPYSUZFPACN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 479.96, ALogP 5.11, HBA 7, HBD 1, PSA 96.56, QED 0.32
Compound (SMILES): COc1ccc2cc(C3C4=C(CC(C)(C)CC4=O)Oc4nc5c(c(N)c43)CCC5)c(Cl)nc2c1
InChIKey: IDCSTYMSQMNVLN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 475.98, ALogP 5.53, HBA 6, HBD 1, PSA 87.33, QED 0.49
Compound (SMILES): COc1ccc2cc(C3C4=C(CC(C)(C)CC4=O)Oc4nc5c(c(N)c43)CCCC5)c(Cl)nc2c1
InChIKey: YZBJWXLUMOVPQH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 14830 nM (pChEMBL 4.829999923706055)
Descriptors: MW 490, ALogP 5.92, HBA 6, HBD 1, PSA 87.33, QED 0.45
Compound (SMILES): COc1ccc2cc(C3C4=C(CC(C)(C)CC4=O)Oc4nc5c(c(N)c43)CCCCC5)c(Cl)nc2c1
InChIKey: RQCFRYUBXHXUOP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 504.03, ALogP 6.31, HBA 6, HBD 1, PSA 87.33, QED 0.33
Compound (SMILES): Cc1cccc(-c2coc3c(c(O)cc4occ(-c5cccc(C)c5)c(=O)c43)c2=O)c1
InChIKey: YODNETMUXGRYDW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 8 uM after 72 hrs by SRB assay (Rvb = 644.78 +/- 2.6 nM)
Measurement: IC50 = 59.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 410.43, ALogP 5.56, HBA 5, HBD 1, PSA 80.65, QED 0.39
Compound (SMILES): COc1ccc(-c2coc3c(c(O)cc4occ(-c5ccc(OC)cc5)c(=O)c43)c2=O)cc1
InChIKey: TWCHPOVZCCAPMG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 8 uM after 72 hrs by SRB assay (Rvb = 644.78 +/- 2.6 nM)
Measurement: IC50 = 302.78 nM (pChEMBL 6.519999980926514)
Descriptors: MW 442.42, ALogP 4.96, HBA 7, HBD 1, PSA 99.11, QED 0.39
Compound (SMILES): COc1ccc(-c2coc3c(c(O)cc4occ(-c5ccc(OC)c(OC)c5)c(=O)c43)c2=O)cc1OC
InChIKey: HPVJWIGUQJWCAE-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 10 uM after 72 hrs by SRB assay (Rvb = 914.83 +/- 15.85 nM)
Measurement: IC50 = 594.42 nM (pChEMBL 6.230000019073486)
Descriptors: MW 502.48, ALogP 4.97, HBA 9, HBD 1, PSA 117.57, QED 0.32
Compound (SMILES): Cc1nc(-c2ccccc2)sc1-c1cc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cc1
InChIKey: COLGOADUHDTEQC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 assessed as reduction in PGF2-alpha formation using arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 463.51, ALogP 5.39, HBA 6, HBD 0, PSA 64.85, QED 0.41
Compound (SMILES): Cc1nc(-c2ccccc2)sc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: RHBMPLODTPIHHK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 assessed as reduction in PGF2-alpha formation using arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 464.49, ALogP 4.64, HBA 6, HBD 1, PSA 90.87, QED 0.48
Compound (SMILES): Cc1nc(-c2ccccc2)sc1-c1ccnn1-c1ccc(S(C)(=O)=O)cc1
InChIKey: SPIQOKZSPASBRN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 assessed as reduction in PGF2-alpha formation using arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 395.51, ALogP 4.37, HBA 6, HBD 0, PSA 64.85, QED 0.51
Compound (SMILES): Cc1nc(-c2ccccc2)sc1-c1ccnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: CZUQGOKULOSSJO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 assessed as reduction in PGF2-alpha formation using arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 396.5, ALogP 3.62, HBA 6, HBD 1, PSA 90.87, QED 0.57
Compound (SMILES): C/C(=N\Nc1ccc(S(C)(=O)=O)cc1)c1sc(-c2ccccc2)nc1C
InChIKey: WBZJWJHVENOYEW-KGENOOAVSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 assessed as reduction in PGF2-alpha formation using arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 385.51, ALogP 4.36, HBA 6, HBD 1, PSA 71.42, QED 0.52
Compound (SMILES): C/C(=N\Nc1ccc(S(N)(=O)=O)cc1)c1sc(-c2ccccc2)nc1C
InChIKey: MDEFTIHECCJTFN-FYJGNVAPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 assessed as reduction in PGF2-alpha formation using arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 386.5, ALogP 3.6, HBA 6, HBD 2, PSA 97.44, QED 0.52
Compound (SMILES): Cc1nc(-c2ccccc2)sc1-c1ccn(-c2ccc(S(=O)(=O)/N=C/N(C)C)cc2)n1
InChIKey: UFJGBUCTTJVSSD-HZHRSRAPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 assessed as reduction in PGF2-alpha formation using arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 451.58, ALogP 4.25, HBA 6, HBD 0, PSA 80.45, QED 0.32
Compound (SMILES): COc1ccc([C@@H]2CC(c3sc(-c4ccccc4)nc3C)=NN2c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: IKOCQRADEXXKQB-VWLOTQADSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 assessed as reduction in PGF2-alpha formation using arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 503.65, ALogP 5.89, HBA 7, HBD 0, PSA 71.86, QED 0.33
Compound (SMILES): COc1ccc([C@@H]2CC(c3sc(-c4ccccc4)nc3C)=NN2c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: VUOLWEHRDLZMSR-DEOSSOPVSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 assessed as reduction in PGF2-alpha formation using arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 504.64, ALogP 5.13, HBA 7, HBD 1, PSA 97.88, QED 0.39
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: DMRADHQGBFFENY-CRZKTMBTSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 3403.76
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: DMRADHQGBFFENY-FADLFELMSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 3403.76
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)NN(Cc2ccccc2)S(=O)(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: SLARQSWPPHZLLS-GSXUIKSISA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-hU2 from human UT2 receptor expressed in CHO cells after 90 mins by gamma counter assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1059.26
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)NN(Cc2ccc(-c3ccccc3)cc2)S(=O)(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: TXZOTGRAIFZJDZ-YUURZWDMSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-hU2 from human UT2 receptor expressed in CHO cells after 90 mins by gamma counter assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1135.36
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)NN(Cc2cccc3ccccc23)S(=O)(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: SZLHFQCWYMFRCK-PDSARRMPSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-hU2 from human UT2 receptor expressed in CHO cells after 90 mins by gamma counter assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1109.32
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)NN(Cc2ccc3ccccc3c2)S(=O)(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: YDBSVYXLSPBAGL-PDSARRMPSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-hU2 from human UT2 receptor expressed in CHO cells after 90 mins by gamma counter assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1109.32
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NN(CCCCN)S(=O)(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: ULPKZZLVQGONPS-WSTIWDDCSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-hU2 from human UT2 receptor expressed in CHO cells after 90 mins by gamma counter assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1098.3
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NN(CCCCN(C)C)S(=O)(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: YGJGQHVSIZPCAX-ZVYXGVGTSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-hU2 from human UT2 receptor expressed in CHO cells after 90 mins by gamma counter assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1126.35
Compound (SMILES): COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: BHLTVGNUTOSHBD-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 508.97, ALogP 5.06, HBA 8, HBD 2, PSA 110.28, QED 0.41
Compound (SMILES): COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2OC)n1
InChIKey: IBXPUECEDDUZFG-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 55.2 nM (pChEMBL 7.260000228881836)
Descriptors: MW 432.85, ALogP 4.88, HBA 7, HBD 2, PSA 85.37, QED 0.51
Compound (SMILES): COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(C)=O)n1
InChIKey: LEVAPGLCIYCDDH-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 444.86, ALogP 5.08, HBA 7, HBD 2, PSA 93.21, QED 0.39
Compound (SMILES): COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(N)=O)n1
InChIKey: XRVFEWYOEIYZGB-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 445.85, ALogP 3.97, HBA 7, HBD 3, PSA 119.23, QED 0.47
Compound (SMILES): COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(C)(=O)=O)n1
InChIKey: HFTHUIUDNIONGS-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 480.91, ALogP 4.28, HBA 8, HBD 2, PSA 110.28, QED 0.48
Compound (SMILES): COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: SZCXARSUVUOVCP-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 478.86, ALogP 5.12, HBA 7, HBD 2, PSA 93.21, QED 0.46
Compound (SMILES): COc1ccccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: VUVXJGVUKPHRAQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 432.93, ALogP 4.81, HBA 7, HBD 2, PSA 93.21, QED 0.55
Compound (SMILES): COc1cc(OCCCN2CCCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: RQDNRYSBNFWQCV-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 530.01, ALogP 5.74, HBA 8, HBD 2, PSA 88.61, QED 0.24
Compound (SMILES): COc1cc(OC2CCN(C)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: YRUIXESBPXQWOD-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 501.96, ALogP 4.96, HBA 8, HBD 2, PSA 88.61, QED 0.42
Compound (SMILES): COc1cc(OC2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: LZNLVKVRHVELDP-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 515.98, ALogP 5.35, HBA 8, HBD 2, PSA 88.61, QED 0.39
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: XIQAFZIFYBEQQW-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 487.93, ALogP 4.71, HBA 8, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: YHWJHUBPWLCING-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 90.6 nM (pChEMBL 7.039999961853027)
Descriptors: MW 500.97, ALogP 4.63, HBA 8, HBD 2, PSA 82.62, QED 0.45
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: OGBBOXLWGHVVPQ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 528.98, ALogP 4.54, HBA 8, HBD 2, PSA 99.69, QED 0.43
Compound (SMILES): COc1cc(N2CCC(O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: CCVGHLZQHJYDAI-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 501.96, ALogP 4.83, HBA 8, HBD 3, PSA 99.61, QED 0.4
Compound (SMILES): CNC(=O)CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4P(C)(C)=O)n3)c(OC)c2)CC1
InChIKey: VJWLMBVALMQEMA-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 558.02, ALogP 3.74, HBA 9, HBD 3, PSA 111.72, QED 0.34
Compound (SMILES): COc1cc(N2CCN(CCO)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: CBCRRZVVZMJUTF-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 531, ALogP 3.99, HBA 9, HBD 3, PSA 102.85, QED 0.35
Compound (SMILES): COc1cc(N2CCCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: MQCNUAFNUAISQK-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 515, ALogP 5.02, HBA 8, HBD 2, PSA 82.62, QED 0.43
Compound (SMILES): COc1cc(N2CC[C@@H](N(C)C)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: ZKSMNJVVPOADIE-GOSISDBHSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 515, ALogP 5.01, HBA 8, HBD 2, PSA 82.62, QED 0.41
Compound (SMILES): COc1cc(N2CCC(CN3CCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: KYODHQKKLBGUED-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 555.06, ALogP 5.8, HBA 8, HBD 2, PSA 82.62, QED 0.32
Compound (SMILES): COc1cc(N2CCC(N3CCCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: KJWZHCRQZUOQJR-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 85.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 555.06, ALogP 5.94, HBA 8, HBD 2, PSA 82.62, QED 0.33
Compound (SMILES): COc1cc(N2CCN(C3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: QSLMZWGPJXKPBS-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 584.11, ALogP 5.09, HBA 9, HBD 2, PSA 85.86, QED 0.35
Compound (SMILES): COc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: SWDUUFOEGXYQAO-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 571.06, ALogP 5.17, HBA 9, HBD 2, PSA 91.85, QED 0.36
Compound (SMILES): COc1cc(N2CCC(N3CCCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: ZRFJCNOHKKQRSS-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 598.13, ALogP 5.48, HBA 9, HBD 2, PSA 85.86, QED 0.33
Compound (SMILES): COc1cc(N2CCC(N3CCCCC3)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: UETYAVAIGWIDEO-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 555.06, ALogP 5.94, HBA 8, HBD 2, PSA 82.62, QED 0.33
Compound (SMILES): COc1cc(-c2cnn(C3CCNCC3)c2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: YUEGRPWDOBJWDW-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 552.02, ALogP 5.66, HBA 9, HBD 3, PSA 105.99, QED 0.24
Compound (SMILES): COc1cc(C2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: IWKVFBINMMDGNH-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 57.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 499.98, ALogP 5.68, HBA 7, HBD 2, PSA 79.38, QED 0.4
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(C2CC2)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: WGEGYCKWUWQOIP-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 589.73, ALogP 5.31, HBA 9, HBD 2, PSA 85.86, QED 0.32
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(OC)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: RZNBLEUQXRTRGF-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 1684 nM (pChEMBL 5.769999980926514)
Descriptors: MW 579.69, ALogP 4.45, HBA 10, HBD 2, PSA 95.09, QED 0.35
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: DMRADHQGBFFENY-QQFALQQCSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 3403.76
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: DMRADHQGBFFENY-KWRYRJQPSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 3403.76
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: DMRADHQGBFFENY-QKWRWFDPSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 3403.76
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(F)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: HBAGNJCIEGUKLI-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 1683 nM (pChEMBL 5.769999980926514)
Descriptors: MW 567.65, ALogP 4.58, HBA 9, HBD 2, PSA 85.86, QED 0.38
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(C)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: ZTKZGNHMDMISHE-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 563.69, ALogP 4.75, HBA 9, HBD 2, PSA 85.86, QED 0.38
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(C(C)=O)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: XHAVFVHOBKRNJP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 591.7, ALogP 4.64, HBA 10, HBD 2, PSA 102.93, QED 0.27
Compound (SMILES): CCP(=O)(CC)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2OC)ncc1Cl
InChIKey: XBAUQTADQOFONU-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 612.16, ALogP 5.87, HBA 9, HBD 2, PSA 85.86, QED 0.27
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(F)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: GERKWUCMHZITIS-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 1179 nM (pChEMBL 5.929999828338623)
Descriptors: MW 602.1, ALogP 5.23, HBA 9, HBD 2, PSA 85.86, QED 0.34
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: FXYPQFBJRKMLDS-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 598.13, ALogP 5.4, HBA 9, HBD 2, PSA 85.86, QED 0.33
Compound (SMILES): CCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: CDIRFGIFXIGSSF-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 598.13, ALogP 5.48, HBA 9, HBD 2, PSA 85.86, QED 0.31
Compound (SMILES): CC(C)Oc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: RPUSLEYUMRGACQ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 612.16, ALogP 5.87, HBA 9, HBD 2, PSA 85.86, QED 0.29
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2)n1
InChIKey: DEBFWFAAIWZWSH-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 81.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 508.07, ALogP 4.84, HBA 8, HBD 2, PSA 68.79, QED 0.47
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2I)n1
InChIKey: IDRQGRCXNROMMS-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 633.97, ALogP 5.45, HBA 8, HBD 2, PSA 68.79, QED 0.33
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C#N)n1
InChIKey: WDRXGELIQZMTRU-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 533.08, ALogP 4.71, HBA 9, HBD 2, PSA 92.58, QED 0.45
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2OC)n1
InChIKey: DRYWSMFQHZVTJK-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 538.1, ALogP 4.85, HBA 9, HBD 2, PSA 78.02, QED 0.42
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(N)=O)n1
InChIKey: DGIKQZFVNNRZMT-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 551.1, ALogP 3.94, HBA 9, HBD 3, PSA 111.88, QED 0.38
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(=O)N(C)C)n1
InChIKey: IHRFTDHYCNWNFR-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 6.05 nM (pChEMBL 8.220000267028809)
Descriptors: MW 579.15, ALogP 4.54, HBA 9, HBD 2, PSA 89.1, QED 0.4
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)N(C)C)n1
InChIKey: WDUXPXHDIYWLHP-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 8.44 nM (pChEMBL 8.069999694824219)
Descriptors: MW 615.2, ALogP 4.09, HBA 10, HBD 2, PSA 106.17, QED 0.37
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(C)=O)n1
InChIKey: RKXGEBJVNGSICG-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 2.16 nM (pChEMBL 8.670000076293945)
Descriptors: MW 550.11, ALogP 5.04, HBA 9, HBD 2, PSA 85.86, QED 0.37
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(C)O)n1
InChIKey: HHXONKYVQVDMAS-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 43.2 nM (pChEMBL 7.369999885559082)
Descriptors: MW 552.12, ALogP 4.9, HBA 9, HBD 3, PSA 89.02, QED 0.36
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(C)(=O)=O)n1
InChIKey: ZCTVEBRXLFXVIK-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 586.16, ALogP 4.25, HBA 10, HBD 2, PSA 102.93, QED 0.4
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)s1
InChIKey: OCQNLRXYCLHTBY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 435.47, ALogP -0.21, HBA 9, HBD 4, PSA 198.51, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: CJBCHBJIAGRVKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 656.74, ALogP -0.62, HBA 10, HBD 6, PSA 255.18, QED 0.1
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)Nc2nnc(S(N)(=O)=O)s2)s1
InChIKey: PSWPNJDDMZNTMH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 672.75, ALogP -2.91, HBA 16, HBD 6, PSA 306.74, QED 0.06
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)Nc3ccc(S(=O)(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)cc2)s1
InChIKey: FNEDBWUYFNKTAB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 983.11, ALogP -1.31, HBA 20, HBD 8, PSA 399.08, QED 0.04
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WHJLVHLMLADCRM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 2551.02
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)Nc2nnc(S(N)(=O)=O)s2)s1
InChIKey: VHMSKGDWLANAQW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 2567.03
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)Nc3ccc(S(=O)(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)cc2)s1
InChIKey: VCKCICDHXYEUSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 2877.38
Compound (SMILES): COc1cccc(-c2nc3ccccc3c(=S)[nH]2)c1
InChIKey: SGSOUQOVKICATR-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR expressed in human HuH7 cells after 24 hrs by pDR3-luciferase reporter gene assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 268.34, ALogP 3.97, HBA 3, HBD 1, PSA 37.91, QED 0.71
Compound (SMILES): COc1cccc(-c2nc(OC)c3ccccc3n2)c1
InChIKey: JVKZOMRKPPPPJU-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR expressed in human HuH7 cells after 24 hrs by pDR3-luciferase reporter gene assay
Measurement: EC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 266.3, ALogP 3.31, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): COc1cccc(-c2nc(SC)c3ccccc3n2)c1
InChIKey: SAUVUKJMFHBLNQ-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR expressed in human HuH7 cells after 24 hrs by pDR3-luciferase reporter gene assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 282.37, ALogP 4.03, HBA 4, HBD 0, PSA 35.01, QED 0.54
Compound (SMILES): CCC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccccc3)ccc21
InChIKey: QFHBAYMQVLMKAH-RRPNLBNLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat MOR transfected in rat C6 cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 485.63, ALogP 4.47, HBA 4, HBD 3, PSA 95.66, QED 0.46
Compound (SMILES): CCCC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccccc3)ccc21
InChIKey: ZCANKGHYCWHDAH-WUFINQPMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat MOR transfected in rat C6 cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 499.66, ALogP 4.86, HBA 4, HBD 3, PSA 95.66, QED 0.41
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)C(C)C)c2ccc(Cc3ccccc3)cc21
InChIKey: FAAGCYPIDUFAHS-WUFINQPMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat MOR transfected in rat C6 cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 499.66, ALogP 4.72, HBA 4, HBD 3, PSA 95.66, QED 0.44
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)C2CC2)c2ccc(Cc3ccccc3)cc21
InChIKey: DJFAPAQDMDGGSM-WUFINQPMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat MOR transfected in rat C6 cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 497.64, ALogP 4.47, HBA 4, HBD 3, PSA 95.66, QED 0.45
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)C2CCC2)c2ccc(Cc3ccccc3)cc21
InChIKey: NXRHUNYYQWAEPD-URLMMPGGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat MOR transfected in rat C6 cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 511.67, ALogP 4.86, HBA 4, HBD 3, PSA 95.66, QED 0.42
Compound (SMILES): COC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccccc3)ccc21
InChIKey: KHDNPBDGNXJORP-IZZNHLLZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat MOR transfected in rat C6 cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 487.6, ALogP 4.3, HBA 5, HBD 3, PSA 104.89, QED 0.48
Compound (SMILES): COCC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccccc3)ccc21
InChIKey: HPMVNXXVOVDOMU-RRPNLBNLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat MOR transfected in rat C6 cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 501.63, ALogP 3.71, HBA 5, HBD 3, PSA 104.89, QED 0.44
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)c2ccccc2)c2ccc(Cc3ccccc3)cc21
InChIKey: RQVAKFTYFHCKSG-IOWSJCHKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat MOR transfected in rat C6 cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 533.67, ALogP 5.38, HBA 4, HBD 3, PSA 95.66, QED 0.3
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(CC(N)=O)c2ccc(Cc3ccccc3)cc21
InChIKey: QSXPAJKEBYTBFG-IZZNHLLZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat MOR transfected in rat C6 cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 486.62, ALogP 3.02, HBA 5, HBD 4, PSA 121.68, QED 0.39
Compound (SMILES): CCOC(=O)CN1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccccc3)ccc21
InChIKey: XOSIMDZXJZLUIP-WUFINQPMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat MOR transfected in rat C6 cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 515.65, ALogP 4.1, HBA 6, HBD 3, PSA 104.89, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(CC(=O)O)c2ccc(Cc3ccccc3)cc21
InChIKey: OWKKAOIXYBAPSS-IZZNHLLZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat MOR transfected in rat C6 cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 487.6, ALogP 3.62, HBA 5, HBD 4, PSA 115.89, QED 0.39
Compound (SMILES): CCC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccc4ccccc4c3)ccc21
InChIKey: JTRYMXBQTYBRPF-IOWSJCHKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat MOR transfected in rat C6 cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 535.69, ALogP 5.63, HBA 4, HBD 3, PSA 95.66, QED 0.29
Compound (SMILES): CCCC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccc4ccccc4c3)ccc21
InChIKey: VTNSVHHPVOOYNB-AJQTZOPKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat MOR transfected in rat C6 cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 549.72, ALogP 6.02, HBA 4, HBD 3, PSA 95.66, QED 0.25
Compound (SMILES): COC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccc4ccccc4c3)ccc21
InChIKey: JUZGQKDSNUFOCQ-XZWHSSHBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat MOR transfected in rat C6 cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 537.66, ALogP 5.46, HBA 5, HBD 3, PSA 104.89, QED 0.3
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: DMRADHQGBFFENY-GULCJCEISA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 3403.76
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: DMRADHQGBFFENY-CZEKYUSCSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 3403.76