lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccccc1)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21
InChIKey: LAEJFMXDNTZBEC-VWPQPMDRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 335.45, ALogP 3.98, HBA 2, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21
InChIKey: OPLSUIUJWGFZEH-VWPQPMDRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 369.89, ALogP 4.63, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): O=C(c1ccc2ccccc2n1)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21
InChIKey: IPQBNXNMXNNORV-ZWSUVBHBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 386.5, ALogP 4.53, HBA 3, HBD 1, PSA 53.43, QED 0.7
Compound (SMILES): O=c1oc2ccccc2cc1-c1nn[nH]n1
InChIKey: NHBAMEACUMRIGU-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as induction of cell desensitization to 1 uM zaprinast preincubated for 1 hr followed by zaprinast stimulation measured after 8 minutes by DMR assay
Measurement: IC50 = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 214.18, ALogP 0.97, HBA 5, HBD 1, PSA 84.67, QED 0.61
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)c(OC)cc21
InChIKey: ANTNYXKRKCAFFM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human ROR-gamma1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 447.38, ALogP 5.28, HBA 4, HBD 1, PSA 51.46, QED 0.43
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)cc(OC)c21
InChIKey: YZYLAPSMVPVKOG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human ROR-beta expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.38, ALogP 5.28, HBA 4, HBD 1, PSA 51.46, QED 0.43
Compound (SMILES): CCCCn1c(=O)c2ccc(OC)cc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: CJZOGPPJNQBBJJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at human ROR-alpha1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 447.38, ALogP 5.28, HBA 4, HBD 1, PSA 51.46, QED 0.43
Compound (SMILES): CCCCn1c(=O)c2cccc(OC)c2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: KWIVMBACKDKFDU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human ROR-beta expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 447.38, ALogP 5.28, HBA 4, HBD 1, PSA 51.46, QED 0.43
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)cc3c2N1CC3
InChIKey: ALGJKWNHKLTCIT-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 250.3, ALogP 2.58, HBA 2, HBD 0, PSA 33.2, QED 0.78
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)cc3c2N1CCC3
InChIKey: BARPAPDRHLSXNC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 2296 nM (pChEMBL 5.639999866485596)
Descriptors: MW 264.33, ALogP 2.97, HBA 2, HBD 0, PSA 33.2, QED 0.79
Compound (SMILES): COc1cncc(-c2cc3c4c(c2)CCN4C(=O)CC3)c1
InChIKey: OREFUQOCEGBKKP-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 280.33, ALogP 2.59, HBA 3, HBD 0, PSA 42.43, QED 0.85
Compound (SMILES): COc1cncc(-c2cc3c4c(c2)CCC(=O)N4CCC3)c1
InChIKey: LKBRKMQJZIRRBL-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 294.35, ALogP 2.98, HBA 3, HBD 0, PSA 42.43, QED 0.85
Compound (SMILES): CCOc1cncc(-c2cc3c4c(c2)CCN4C(=O)CC3)c1
InChIKey: FUMGICOYLBIECG-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 294.35, ALogP 2.98, HBA 3, HBD 0, PSA 42.43, QED 0.87
Compound (SMILES): CC(C)Oc1cncc(-c2cc3c4c(c2)CCN4C(=O)CC3)c1
InChIKey: KPVLTISPDYJQQJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 308.38, ALogP 3.37, HBA 3, HBD 0, PSA 42.43, QED 0.87
Compound (SMILES): O=C1CCc2cc(-c3cncc(O)c3)cc3c2N1CC3
InChIKey: QHOAINDIUONOKC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 2045 nM (pChEMBL 5.690000057220459)
Descriptors: MW 266.3, ALogP 2.29, HBA 3, HBD 1, PSA 53.43, QED 0.86
Compound (SMILES): O=C1CCc2cc(-c3cncc(F)c3)cc3c2N1CC3
InChIKey: BCKDBHNDPZPVDM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 1288 nM (pChEMBL 5.889999866485596)
Descriptors: MW 268.29, ALogP 2.72, HBA 2, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): O=C1CCc2cc(-c3cncc(C(F)(F)F)c3)cc3c2N1CC3
InChIKey: HGZDKPIZROMLRE-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 318.3, ALogP 3.6, HBA 2, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): O=C1CCc2cc(-c3cncc4ccccc34)cc3c2N1CC3
InChIKey: AREOIQPVPKMWCA-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 300.36, ALogP 3.74, HBA 2, HBD 0, PSA 33.2, QED 0.69
Compound (SMILES): O=C1CCc2cc(-c3cncc4ccccc34)cc3c2N1CCC3
InChIKey: JQCBIGRJLIUCSI-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 314.39, ALogP 4.13, HBA 2, HBD 0, PSA 33.2, QED 0.68
Compound (SMILES): O=C1CCc2cc(-c3cncnc3)cc3c2N1CC3
InChIKey: MBQCMTFGARGXAF-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 28546 nM (pChEMBL 4.539999961853027)
Descriptors: MW 251.29, ALogP 1.98, HBA 3, HBD 0, PSA 46.09, QED 0.78
Compound (SMILES): O=C1CCc2cc(-n3ccnc3)cc3c2N1CC3
InChIKey: VZXHTFFUBGXWFE-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 2077 nM (pChEMBL 5.679999828338623)
Descriptors: MW 239.28, ALogP 1.71, HBA 3, HBD 0, PSA 38.13, QED 0.76
Compound (SMILES): O=C1CCc2cc(-c3cncc(-c4ccccc4)c3)cc3c2N1CC3
InChIKey: AUBXIDQQPRBENL-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 326.4, ALogP 4.25, HBA 2, HBD 0, PSA 33.2, QED 0.71
Compound (SMILES): O=C1CCc2cc(-c3cncc(-c4ccccc4F)c3)cc3c2N1CC3
InChIKey: RKRZXVZDQQAISX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 344.39, ALogP 4.39, HBA 2, HBD 0, PSA 33.2, QED 0.69
Compound (SMILES): O=C1CCc2cc(-c3cncc(-c4cccc(F)c4)c3)cc3c2N1CC3
InChIKey: UKUOETGDKYUHAS-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 344.39, ALogP 4.39, HBA 2, HBD 0, PSA 33.2, QED 0.69
Compound (SMILES): O=C1CCc2cc(-c3cncc(-c4ccc(F)cc4)c3)cc3c2N1CC3
InChIKey: FUHOYNNMQXBLPO-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 344.39, ALogP 4.39, HBA 2, HBD 0, PSA 33.2, QED 0.69
Compound (SMILES): O=C1CCc2cc(-c3cncc(-c4cc(F)ccc4F)c3)cc3c2N1CC3
InChIKey: AEPZBDRKCCYBHK-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 362.38, ALogP 4.53, HBA 2, HBD 0, PSA 33.2, QED 0.67
Compound (SMILES): O=C1CCc2cc(-c3cncc(-c4ccc(F)c(F)c4)c3)cc3c2N1CC3
InChIKey: VTYZELOXDNYQIL-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 362.38, ALogP 4.53, HBA 2, HBD 0, PSA 33.2, QED 0.67
Compound (SMILES): O=C1CCc2cc(-c3cncc(-c4cc(F)cc(F)c4)c3)cc3c2N1CC3
InChIKey: NGYMECCPFYBFMF-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 1748 nM (pChEMBL 5.760000228881836)
Descriptors: MW 362.38, ALogP 4.53, HBA 2, HBD 0, PSA 33.2, QED 0.67
Compound (SMILES): COc1ccccc1-c1cncc(-c2cc3c4c(c2)CCN4C(=O)CC3)c1
InChIKey: BGZJNRMDJVRCMI-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 356.43, ALogP 4.26, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): COc1cccc(-c2cncc(-c3cc4c5c(c3)CCN5C(=O)CC4)c2)c1
InChIKey: RBEZGIYFUKMKHM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 1374 nM (pChEMBL 5.860000133514404)
Descriptors: MW 356.43, ALogP 4.26, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): COc1ccc(-c2cncc(-c3cc4c5c(c3)CCN5C(=O)CC4)c2)cc1
InChIKey: OZMMLDOWQJXWEK-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 356.43, ALogP 4.26, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): O=C1CCc2cc(-c3cncc(-c4cccc(O)c4)c3)cc3c2N1CC3
InChIKey: DNUYXQKSQZYGRI-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 342.4, ALogP 3.96, HBA 3, HBD 1, PSA 53.43, QED 0.77
Compound (SMILES): O=C1CCc2cc(-c3cncc(-c4cccc(OC(F)(F)F)c4)c3)cc3c2N1CC3
InChIKey: OXWROJAQBBVMLJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 2058 nM (pChEMBL 5.690000057220459)
Descriptors: MW 410.39, ALogP 5.15, HBA 3, HBD 0, PSA 42.43, QED 0.6
Compound (SMILES): O=C1CCc2cc(-c3cncc(-c4cccc(C(F)(F)F)c4)c3)cc3c2N1CC3
InChIKey: CVTGJVKEEGMPND-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 4646 nM (pChEMBL 5.329999923706055)
Descriptors: MW 394.4, ALogP 5.27, HBA 2, HBD 0, PSA 33.2, QED 0.59
Compound (SMILES): S=C1CCc2cc(-c3cccnc3)cc3c2N1CC3
InChIKey: FLYRJDZIDDISQH-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 266.37, ALogP 3.38, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C1CCCCC1)C(=O)N1CCC[C@H]1B(O)O
InChIKey: QKESQDGDFLIEFK-VJANTYMQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DDP4 at pH 2 preincubated for 10 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 450.39
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1B(O)O
InChIKey: GMBWQOGPCMAOKJ-DKIMLUQUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DDP4 at pH 2 preincubated for 10 mins
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 430.31
Compound (SMILES): O=C(c1cccc2[nH]ccc12)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21
InChIKey: UOXHGECIQXHSKI-FJIJXJHWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 374.48, ALogP 4.46, HBA 2, HBD 2, PSA 56.33, QED 0.7
Compound (SMILES): O=C(c1cc(-c2ccccc2F)[nH]n1)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21
InChIKey: CDGLHYPUOWFNMC-CYSDGLOUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 419.5, ALogP 4.51, HBA 3, HBD 2, PSA 69.22, QED 0.66
Compound (SMILES): CN1CCC(C(=O)N2CC[C@](O)(c3ccccc3)[C@H]3CCCC[C@H]32)C1
InChIKey: WJAPFKRDKPDSGT-VZKPYBMVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 342.48, ALogP 2.62, HBA 3, HBD 1, PSA 43.78, QED 0.9
Compound (SMILES): O=C(c1cnc2ccccc2c1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIKey: FWIPTNXNKAKQSL-NMVJMZGASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 3.38 nM (pChEMBL 8.470000267028809)
Descriptors: MW 386.5, ALogP 4.53, HBA 3, HBD 1, PSA 53.43, QED 0.7
Compound (SMILES): O=C(c1ccc2ncccc2c1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIKey: DLJNSLWLHNUOJB-NMVJMZGASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 386.5, ALogP 4.53, HBA 3, HBD 1, PSA 53.43, QED 0.7
Compound (SMILES): O=C(c1ccc2cnccc2n1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIKey: RWFPAKDCXZIENT-WNOPAQSVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 387.48, ALogP 3.92, HBA 4, HBD 1, PSA 66.32, QED 0.72
Compound (SMILES): O=C(c1ccc2[nH]ccc2c1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIKey: IXELDSLDTIRNMA-JCTONOIOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 374.48, ALogP 4.46, HBA 2, HBD 2, PSA 56.33, QED 0.7
Compound (SMILES): O=C(c1cccc2[nH]cnc12)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIKey: BJFUCXISNSPGTJ-QMHWCDLVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 375.47, ALogP 3.86, HBA 3, HBD 2, PSA 69.22, QED 0.71
Compound (SMILES): O=C(c1cccc2[nH]ncc12)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIKey: WHNNOHLGTSGBMC-UNWVZKJWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 375.47, ALogP 3.86, HBA 3, HBD 2, PSA 69.22, QED 0.71
Compound (SMILES): O=C(c1ccon1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIKey: QPASHVDHBXCMPZ-HHXXYDBFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 326.4, ALogP 2.97, HBA 4, HBD 1, PSA 66.57, QED 0.92
Compound (SMILES): O=C(c1ccncc1F)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIKey: OYJUZWUTANVDTM-SLYNCCJLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 354.43, ALogP 3.51, HBA 3, HBD 1, PSA 53.43, QED 0.9
Compound (SMILES): Cn1ccnc1C(=O)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIKey: IPNBYBRGLAYHDP-FUHIMQAGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 339.44, ALogP 2.71, HBA 4, HBD 1, PSA 58.36, QED 0.92
Compound (SMILES): Cc1cccc(C(=O)N2CC[C@@](O)(c3ccccc3)[C@@H]3CCCC[C@@H]32)n1
InChIKey: QQJZBMHHFXIKEI-KAGYGMCKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 350.46, ALogP 3.68, HBA 3, HBD 1, PSA 53.43, QED 0.9
Compound (SMILES): O=C(c1ccc(OCC(F)(F)F)nc1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIKey: IFOCTOUIVAZJJR-XQBPLPMBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 434.46, ALogP 4.32, HBA 4, HBD 1, PSA 62.66, QED 0.78
Compound (SMILES): O=C(c1nnc[nH]1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIKey: SWCKVRRVEDFLED-RVKKMQEKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 326.4, ALogP 2.1, HBA 4, HBD 2, PSA 82.11, QED 0.89
Compound (SMILES): O=C(c1ccc(C2CC2)nc1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIKey: AEJSWYYMIDGUTI-JCTONOIOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 376.5, ALogP 4.25, HBA 3, HBD 1, PSA 53.43, QED 0.87
Compound (SMILES): CN1CCCCC1C(=O)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIKey: QQXYLDQBGTVJBJ-XQXKNUKBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 356.51, ALogP 3.15, HBA 3, HBD 1, PSA 43.78, QED 0.89
Compound (SMILES): CN1CCOCC1C(=O)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIKey: PXJALOAVEBCCNR-KXZRCVDZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 358.48, ALogP 2, HBA 4, HBD 1, PSA 53.01, QED 0.88
Compound (SMILES): O=C(C1CNCCN1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIKey: DDRWLXCQGHGFRU-VUMITEIJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 343.47, ALogP 1.23, HBA 4, HBD 3, PSA 64.6, QED 0.76
Compound (SMILES): CN1CCC(C(=O)N2CC[C@@](O)(c3ccccc3)[C@@H]3CCCC[C@@H]32)CC1
InChIKey: BDKPJSNASAZMCK-RZUBCFFCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 356.51, ALogP 3.01, HBA 3, HBD 1, PSA 43.78, QED 0.89
Compound (SMILES): O=C([C@@H]1C[C@@H](O)CCN1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIKey: LYBWONHSUPIBOF-FIRLOTFOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 2175 nM (pChEMBL 5.659999847412109)
Descriptors: MW 358.48, ALogP 1.78, HBA 4, HBD 3, PSA 72.8, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)N2CC[C@@](O)(c3ccccc3)[C@@H]3CCCC[C@@H]32)cn1
InChIKey: MGJMAZRUTZKUAL-RZUBCFFCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 350.46, ALogP 3.68, HBA 3, HBD 1, PSA 53.43, QED 0.9
Compound (SMILES): CN1CCOC[C@H]1C(=O)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIKey: PXJALOAVEBCCNR-XODKDNOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 358.48, ALogP 2, HBA 4, HBD 1, PSA 53.01, QED 0.88
Compound (SMILES): O=C(c1cccc2[nH]ncc12)N1CCC(O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIKey: WHNNOHLGTSGBMC-SZUFIYSYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 375.47, ALogP 3.86, HBA 3, HBD 2, PSA 69.22, QED 0.71
Compound (SMILES): O=C(c1csc(-c2ccncc2)n1)N1CCC(O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIKey: VUJYIIWLRJBFNL-IRJALKPHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 419.55, ALogP 4.5, HBA 5, HBD 1, PSA 66.32, QED 0.68
Compound (SMILES): O=C(c1cscn1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIKey: KURZUHVSGOMTJC-HHXXYDBFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 342.46, ALogP 3.44, HBA 4, HBD 1, PSA 53.43, QED 0.91
Compound (SMILES): O=C(c1ncccn1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIKey: FDTYAXCNZRGUIM-FUHIMQAGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 337.42, ALogP 2.77, HBA 4, HBD 1, PSA 66.32, QED 0.91
Compound (SMILES): O=C(c1ccc(C(F)(F)F)nc1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIKey: LHICBAQTEJXVLI-LVCYWYKZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 404.43, ALogP 4.39, HBA 3, HBD 1, PSA 53.43, QED 0.81
Compound (SMILES): O=C(c1ccncn1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIKey: GINXDHZODBJPKX-IMFGXOCKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 337.42, ALogP 2.77, HBA 4, HBD 1, PSA 66.32, QED 0.91
Compound (SMILES): O=C(c1cnco1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIKey: BLLAQRAZEZJQEN-JTDSTZFVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 326.4, ALogP 2.97, HBA 4, HBD 1, PSA 66.57, QED 0.92
Compound (SMILES): O=C(c1cn(CC(F)(F)F)cn1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIKey: HIFURZHDSOPSKN-IMFGXOCKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 407.44, ALogP 3.74, HBA 4, HBD 1, PSA 58.36, QED 0.84
Compound (SMILES): CN1CC(C(=O)N2CC[C@@](O)(c3ccccc3)[C@@H]3CCCC[C@@H]32)CCC1=O
InChIKey: BNPTZRKICZEZPR-SQWHNCPASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 370.49, ALogP 2.53, HBA 3, HBD 1, PSA 60.85, QED 0.87
Compound (SMILES): O=C1CC(C(=O)N2CC[C@@](O)(c3ccccc3)[C@@H]3CCCC[C@@H]32)CN1
InChIKey: ZICJRISHCDNMLQ-WPVUHESFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 3471 nM (pChEMBL 5.460000038146973)
Descriptors: MW 342.44, ALogP 1.8, HBA 3, HBD 2, PSA 69.64, QED 0.86
Compound (SMILES): O=C1CCC(C(=O)N2CC[C@@](O)(c3ccccc3)[C@@H]3CCCC[C@@H]32)N1
InChIKey: UBGHTIXJJGYNFD-MQWDNKACSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 342.44, ALogP 1.94, HBA 3, HBD 2, PSA 69.64, QED 0.86
Compound (SMILES): O=C(C1CN(CC(F)(F)F)CCO1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIKey: OQRATWGXJJYXEM-KXZRCVDZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 426.48, ALogP 2.93, HBA 4, HBD 1, PSA 53.01, QED 0.81
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2
InChIKey: MUXFZBHBYYYLTH-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.36, ALogP 3.76, HBA 3, HBD 1, PSA 54.37, QED 0.92
Compound (SMILES): CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIKey: AYDXAULLCROVIT-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.34, ALogP 3.43, HBA 2, HBD 1, PSA 57.61, QED 0.94
Compound (SMILES): C=C(C)CNc1ccc(C(C)C(=O)O)cc1
InChIKey: FPHLBGOJWPEVME-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 219.28, ALogP 2.86, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): O=S(=O)([O-])O[C@H]([C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: OMKXVFDVAGCPBS-ZIJACDJXSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat small intestinal maltase after 30 mins
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 424.45, ALogP -6.02, HBA 12, HBD 8, PSA 228.27, QED 0.09
Compound (SMILES): CCCCCNC(=O)[C@H](Cc1ccc([C@@H]2CC(=O)NS2(=O)=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(OC)cc1
InChIKey: DTDNFGWSHQCKPC-CHQNGUEUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 662.81, ALogP 2.89, HBA 7, HBD 4, PSA 159.77, QED 0.17
Compound (SMILES): O=C(O)c1ccc(COc2cccc(/C=C3\S/C(=N\c4ccccc4)N(Cc4ccc(C(=O)O)cc4)C3=O)c2)cc1
InChIKey: VDKSZWXBGUWQAQ-HLSVHVALSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human LMW-PTPase isoform 2
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 564.62, ALogP 6.47, HBA 6, HBD 2, PSA 116.5, QED 0.22
Compound (SMILES): CCCC(CCC)c1ccc(OCc2ccc(-c3csc(CN(CC(=O)O)Cc4ncc(C(C)(C)C)s4)n3)cc2)cc1
InChIKey: FKGBFRNVTCFMGU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 40 mins
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 605.87, ALogP 8.91, HBA 7, HBD 1, PSA 75.55, QED 0.15
Compound (SMILES): CC1=C(NCCN(C)C)C(=O)c2nc(C)sc2C1=O
InChIKey: GJRKPHKQTQXLFM-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human Cdc25B
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 279.37, ALogP 1.26, HBA 6, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): C[C@@]1(Br)C(=O)c2ccccc2S(=O)(=O)[C@@H]1Br
InChIKey: ZQYYSPRKFNDCEX-VHSXEESVSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human Cdc25B
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 368.05, ALogP 2.53, HBA 3, HBD 0, PSA 51.21, QED 0.66
Compound (SMILES): C=C(C)CCC[C@]1(C)CCC[C@@H]2C1=CC[C@@H](C)[C@@]2(C)C[C@@H](O)C1=CC(=O)O[C@H]1O
InChIKey: JOYRNJIWPUZFBJ-IWTVZHICSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: The compound was tested for its inhibitory activity against Cell division cycle 25A
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 402.58, ALogP 5.06, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@](C)(C[C@H](O)C3=CC(=O)OC3O)CCC[C@]12C
InChIKey: JSDANYFQRXTLHP-KUFFGVEESA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human Cdc25B
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 406.61, ALogP 5.22, HBA 4, HBD 2, PSA 66.76, QED 0.54
Compound (SMILES): O=C1/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1
InChIKey: VIQSBJOMLQLAKC-ATJXCDBQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant SHP2 PTP domain (225 to 541) using pNPP as substrate
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 465.45, ALogP 3.06, HBA 8, HBD 2, PSA 154.57, QED 0.32
Compound (SMILES): C/C(=C1\C=CC=N1)c1ccc(-c2ccc[nH]2)o1
InChIKey: AGXIYZGZCBPIKG-KHPPLWFESA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis ptpA
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 224.26, ALogP 3.65, HBA 2, HBD 1, PSA 41.29, QED 0.83
Compound (SMILES): Cc1ccc(C)n1-c1ccc(O)cc1C(=O)O
InChIKey: BTNJQFIFTBDRAH-UHFFFAOYSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis ptpA
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 231.25, ALogP 2.5, HBA 3, HBD 2, PSA 62.46, QED 0.83
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(F)c(C(F)(F)F)c3)cc2C2CCCCC2)on1
InChIKey: WDHWIVUIANFBPK-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Competitive inhibition of Mycobacterium tuberculosis H37Rv PTP-B expressed in Escherichia coli DE3 using p-nitrophenyl phosphate as substrate preincubated for 10 mins prior substrate addition measured after 5 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 433.4, ALogP 6.91, HBA 3, HBD 1, PSA 63.33, QED 0.45
Compound (SMILES): Cc1cc(F)ccc1S(=O)(=O)NCCCCCCn1cc(COc2ccc(-c3cc(C(=O)O)no3)c(C3CCCCC3)c2)nn1
InChIKey: IPTMSHPJFXKCBT-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis ptpB
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 639.75, ALogP 6.24, HBA 9, HBD 2, PSA 149.44, QED 0.14
Compound (SMILES): O=C1CS(=O)(=O)[C@]2(C(=O)N(Cc3cccc(F)c3)c3ccc([N+](=O)[O-])cc32)N1c1ccc(F)c(F)c1
InChIKey: AUHGGVZFLXRGCP-HSZRJFAPSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis ptpB
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 517.44, ALogP 3.17, HBA 6, HBD 0, PSA 117.9, QED 0.39
Compound (SMILES): O=C(Cn1cc(-c2c(-c3ccccc3)oc3cc(O)c(C(=O)O)cc23)nn1)Nc1ccc(N2CCOCC2)cc1
InChIKey: XDUPIYKMBPUQSZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TC-PTP (unknown origin) expressed in Escherichia coli cells assessed as p-nitrophenyl phosphate hydrolysis by spectrophotometric analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 539.55, ALogP 4.24, HBA 9, HBD 3, PSA 142.95, QED 0.28
Compound (SMILES): CCOc1ccc(/N=C/C=C/c2ccccc2)c(O)c1
InChIKey: NZQXFWBMKVCOLP-PXYULHTISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 267.33, ALogP 4.21, HBA 3, HBD 1, PSA 41.82, QED 0.82
Compound (SMILES): Cc1ccc(NNC2=C3N=NN=C3C=CC2=O)cc1
InChIKey: DVLOKJMHZLEYCZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 253.27, ALogP 2.08, HBA 6, HBD 2, PSA 78.21, QED 0.64
Compound (SMILES): CCC/C=C1/OC(=O)c2ccccc21
InChIKey: WMBOCUXXNSOQHM-DHZHZOJOSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha-fucosidase using PNPG as substrate incubated for 10 mins by spectrophotometric method
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 188.23, ALogP 3, HBA 2, HBD 0, PSA 26.3, QED 0.67
Compound (SMILES): CCOC(=O)c1cnc2ccc(-c3cncc(NS(=O)(=O)c4ccccc4)c3)cn12
InChIKey: SEKOTFCHZNXZMM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase-Glo plus luminescent assay
Measurement: IC50 > 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 422.47, ALogP 3.37, HBA 7, HBD 1, PSA 102.66, QED 0.48
Compound (SMILES): Cc1nc(-c2cnc3ccc(-c4cncc(NS(=O)(=O)c5ccccc5)c4)cn23)no1
InChIKey: OLKGECFEMGIHJD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BWU1
Assay: Binding affinity to CDK11 by high-throughput binding assay
Measurement: Kd = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 432.47, ALogP 3.56, HBA 8, HBD 1, PSA 115.28, QED 0.45
Compound (SMILES): O=C(O)C1CCN(C[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)CC1
InChIKey: CYKFICWJXVSAQC-OJAKKHQRSA-N
Target: Ribonuclease pancreatic (SINGLE PROTEIN), Bos taurus
UniProt: P61823
Assay: Inhibition of bovine pancreatic RNase A using 2',3'-cCMP as a substrate by Lineweaver-Burk analysis
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 355.35, ALogP -2.05, HBA 8, HBD 4, PSA 145.09, QED 0.48
Compound (SMILES): O=C(N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(Cl)cc2)C1)c1ccnc2ccccc12
InChIKey: NXLUTEDAEFXMQR-BJKOFHAPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Binding affinity to gerbil NK1 receptor
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 619.99, ALogP 7.57, HBA 3, HBD 1, PSA 62.3, QED 0.23
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCNC(=O)OC/C=C/c4ccccc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: QTXXIIQHWKIYPJ-GSZOGNDYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in NCI-H716 cells assessed as intracellular cAMP level by TR-FRET assay
Measurement: EC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 551.81, ALogP 7.08, HBA 4, HBD 3, PSA 78.79, QED 0.32
Compound (SMILES): CCN1[C@@H](C)[C@](O)(c2cccc(Cl)c2)OCC1(C)C
InChIKey: VNRFZHXTMQEXQW-XHDPSFHLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET in HEK293 cells assessed as inhibition of [3H]norepinephrine uptake
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 283.8, ALogP 3, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CCCN1[C@@H](C)[C@](O)(c2cccc(Cl)c2)OCC1(C)C
InChIKey: XNZHLLAIQAZMMY-BLLLJJGKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET in HEK293 cells assessed as inhibition of [3H]norepinephrine uptake
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 297.83, ALogP 3.39, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): O=c1ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(F)c(C(F)(F)F)c1
InChIKey: REYNCADZGULYFT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells expressing Akt1 S473D mutant assessed as phosphorylation of Akt Thr308 by immunoblotting
Measurement: EC50 > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 485.44, ALogP 6.91, HBA 4, HBD 0, PSA 47.78, QED 0.2
Compound (SMILES): Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1
InChIKey: GUXXEUUYCAYESJ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 432.41, ALogP 5.2, HBA 5, HBD 1, PSA 73.8, QED 0.39