lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CCc2cc(-c3cncc(C(F)(F)F)c3)cc3c2N1CC3
InChIKey: HGZDKPIZROMLRE-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
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 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
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 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
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 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
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 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
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 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
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 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
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 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
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 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
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 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
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 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
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 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
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 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
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 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
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 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
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 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
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 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
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 7.4 preincubated for 10 mins
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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 7.4 preincubated for 10 mins
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 430.31
Compound (SMILES): C[C@H](NC(=O)CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1B(O)O
InChIKey: RCDOYWIZMAIHKD-HEOVYPFWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DDP4 at pH 7.4 preincubated with alpha-chymotrypsin up to 8 hrs
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 672.55
Compound (SMILES): COc1ccc(C2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)cc1OC
InChIKey: IRJNFFXALBFQFE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase RNase-associated RNase H activity using RNA/DNA template-primer as substrate
Measurement: IC50 = 20270 nM (pChEMBL 4.690000057220459)
Descriptors: MW 403.39, ALogP 2.25, HBA 6, HBD 3, PSA 113.28, QED 0.62
Compound (SMILES): O=C(c1cccc2[nH]ccc12)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21
InChIKey: UOXHGECIQXHSKI-FJIJXJHWSA-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 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 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 419.5, 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 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 342.48, ALogP 2.62, HBA 3, HBD 1, PSA 43.78, QED 0.9
Compound (SMILES): CS(=O)(=O)c1ccc([C@@]2(O)CCN(C(=O)c3ccccc3)[C@H]3CCCC[C@@H]32)cc1
InChIKey: KTYDLESFGFDXDT-FUDKSRODSA-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 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 413.54, ALogP 3.38, HBA 4, HBD 1, PSA 74.68, QED 0.84
Compound (SMILES): COc1ccc([C@@]2(O)CCN(C(=O)c3ccccc3)[C@H]3CCCC[C@@H]32)cc1
InChIKey: VSQNJGXBXWSODW-FUDKSRODSA-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 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 365.47, ALogP 3.99, HBA 3, HBD 1, PSA 49.77, QED 0.89
Compound (SMILES): O=C(c1ccccc1)N1CC[C@](O)(c2cccnc2)[C@H]2CCCC[C@@H]21
InChIKey: QUQOHJUVPMZWIK-ZJOUEHCJSA-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 = 938 nM (pChEMBL 6.03000020980835)
Descriptors: MW 336.44, ALogP 3.37, HBA 3, HBD 1, PSA 53.43, QED 0.91
Compound (SMILES): O=C(c1ccccc1)N1CC[C@](O)(c2ccc(Cl)cc2)[C@H]2CCCC[C@@H]21
InChIKey: DQBVQHBOYSYMMV-ONTIZHBOSA-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 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 369.89, ALogP 4.63, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): O=C(c1ccccc1)N1CC[C@](O)(c2cccc(Cl)c2)[C@H]2CCCC[C@@H]21
InChIKey: NELKNAISVNGJAO-ONTIZHBOSA-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 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 369.89, ALogP 4.63, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): N#Cc1cccc([C@@]2(O)CCN(C(=O)c3ccccc3)[C@H]3CCCC[C@@H]32)c1
InChIKey: YABXQTFSCBUJLV-FUDKSRODSA-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 = 1045 nM (pChEMBL 5.980000019073486)
Descriptors: MW 360.46, ALogP 3.85, HBA 3, HBD 1, PSA 64.33, QED 0.88
Compound (SMILES): CS(=O)(=O)c1cccc([C@@]2(O)CCN(C(=O)c3ccccc3)[C@H]3CCCC[C@@H]32)c1
InChIKey: ZKVBZSUVEABGED-FUDKSRODSA-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 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 413.54, ALogP 3.38, HBA 4, HBD 1, PSA 74.68, QED 0.84
Compound (SMILES): O=C(c1ccccc1)N1CC[C@](O)(c2cccc(C(F)(F)F)c2)[C@H]2CCCC[C@@H]21
InChIKey: KZVPSNWFEGOKEX-ONTIZHBOSA-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 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 403.44, ALogP 5, HBA 2, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): O=C(c1ccccc1)N1CC[C@](O)(c2ccccn2)[C@H]2CCCC[C@@H]21
InChIKey: RDTMYWCWQUZGAC-BBTUJRGHSA-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 = 1357 nM (pChEMBL 5.869999885559082)
Descriptors: MW 336.44, ALogP 3.37, HBA 3, HBD 1, PSA 53.43, QED 0.91
Compound (SMILES): O=C(c1cnc2ccccc2c1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIKey: FWIPTNXNKAKQSL-NMVJMZGASA-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 = 1528 nM (pChEMBL 5.820000171661377)
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 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 = 261 nM (pChEMBL 6.579999923706055)
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 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 = 3441 nM (pChEMBL 5.460000038146973)
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 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 = 1002 nM (pChEMBL 6)
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 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 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 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 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 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 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 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 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 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 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 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): 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 = 5020 nM (pChEMBL 5.300000190734863)
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 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 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 = 4.9 nM (pChEMBL 8.3100004196167)
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 = 930 nM (pChEMBL 6.03000020980835)
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 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 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 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 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 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 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 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 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 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 = 3445 nM (pChEMBL 5.460000038146973)
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 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 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 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 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 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 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 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 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 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 = 4044 nM (pChEMBL 5.389999866485596)
Descriptors: MW 426.48, ALogP 2.93, HBA 4, HBD 1, PSA 53.01, QED 0.81
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-OFFAUYNJSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal isomaltase after 30 mins
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.45, ALogP -6.02, HBA 12, HBD 8, PSA 228.27, QED 0.09
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-YGKXPEGWSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal isomaltase after 30 mins
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 424.45, ALogP -6.02, HBA 12, HBD 8, PSA 228.27, QED 0.09
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2
InChIKey: MUXFZBHBYYYLTH-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 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-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 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: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
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: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal isomaltase after 30 mins
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.45, ALogP -6.02, HBA 12, HBD 8, PSA 228.27, QED 0.09
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-GHPWBSAISA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal isomaltase after 30 mins
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 424.45, ALogP -6.02, HBA 12, HBD 8, PSA 228.27, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(N)=O)c1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: FRYVSBKLWMQTIL-WSZLSEGOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 896.81, ALogP 5.56, HBA 7, HBD 9, PSA 282.75, QED 0.03
Compound (SMILES): CN(CCCCCl)P(=O)(OCc1cc([N+](=O)[O-])co1)C(F)(F)c1ccc(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccc(C(F)(F)P(=O)(OCc3ccc([N+](=O)[O-])o3)N(C)CCCCCl)cc2)C(N)=O)cc1
InChIKey: YFIPJENASDLGOC-PQFSHAOUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1114.76
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 Homo sapiens (human) PTP1B expressed in Escherichia coli using PNPP as substrate
Measurement: IC50 = 39994.47 nM (pChEMBL 4.400000095367432)
Descriptors: MW 662.81, ALogP 2.89, HBA 7, HBD 4, PSA 159.77, QED 0.17
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: OEETYVRXKZFPHR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 260.17, ALogP 1.93, HBA 3, HBD 1, PSA 71.44, QED 0.51
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: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
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 PTP1B
Measurement: IC50 = 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human Cdc25A
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human Cdc25A
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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: Compound was evaluated for the inhibition of Cdc25A phosphatase by using p-nitrophenylphosphate as substrate
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 402.58, ALogP 5.06, HBA 4, HBD 2, PSA 66.76, QED 0.46
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-CYHJRFMVSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human Cdc25A
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 402.58, ALogP 5.06, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): C=C(C)CCC[C@]1(C)CCC[C@@H]2C1=CC[C@@H](C)[C@@]2(C)CC(=O)C1=CC(=O)O[C@H]1O
InChIKey: IPBLGDJWQYKQGZ-WDNHSUACSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human Cdc25A
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 400.56, ALogP 5.27, HBA 4, HBD 1, PSA 63.6, QED 0.47
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human Cdc25A
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
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 SHP-2
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 465.45, ALogP 3.06, HBA 8, HBD 2, PSA 154.57, QED 0.32
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)[C@@H](COC(=O)C(C)[C@H](CC)OCCOC(=O)C2=C(O)[C@@H](CO)OC2=O)OC1=O
InChIKey: YDSWBNDRXPJXSO-VMKWHHAUSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of VHR
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 682.8, ALogP 5.02, HBA 13, HBD 3, PSA 192.19, QED 0.05
Compound (SMILES): C/C(=C1\C=CC=N1)c1ccc(-c2ccc[nH]2)o1
InChIKey: AGXIYZGZCBPIKG-KHPPLWFESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
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: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 231.25, ALogP 2.5, HBA 3, HBD 2, PSA 62.46, QED 0.83
Compound (SMILES): O=C(O)[C@@H]1Cc2c(n(C(=O)c3cccc(F)c3F)c3ccccc23)[C@H]2C=C(Cl)C[C@@H](c3ccc(Br)cc3)N21
InChIKey: WUQLWJCPCPQKOE-GVAUOCQISA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis ptpB
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 597.84, ALogP 6.99, HBA 4, HBD 1, PSA 62.54, QED 0.28
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: Inhibition of Mycobacterium tuberculosis ptpB
Measurement: IC50 = 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: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 639.75, ALogP 6.24, HBA 9, HBD 2, PSA 149.44, QED 0.14
Compound (SMILES): COC(=O)C1C[C@H]2c3c([nH]c4ccccc34)C[C@@H](C1=O)N2CC1=C(Cl)c2cc(F)ccc2OC1
InChIKey: VQHMAYXWDORDHD-FUKGKQRISA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis ptpB
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 480.92, ALogP 4.38, HBA 5, HBD 1, PSA 71.63, QED 0.44
Compound (SMILES): COC(=O)C1C[C@H]2c3c([nH]c4ccccc34)C[C@@H](C1=O)N2Cc1ccccc1O
InChIKey: FMBXXQLSMYIJSI-IROOXBOJSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis ptpB
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 390.44, ALogP 3.1, HBA 5, HBD 2, PSA 82.63, QED 0.53
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: IC50 = 320 nM (pChEMBL 6.5)
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: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis ptpB
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
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: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
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: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
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: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Mixed type inhibition of baker's yeast alpha-glucosidase by Dixon plot analysis
Measurement: Ki = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 188.23, ALogP 3, HBA 2, HBD 0, PSA 26.3, QED 0.67
Compound (SMILES): O=S(=O)(Nc1cncc(-c2ccc3nccn3c2)c1)c1ccccc1
InChIKey: IEBWNBIVIFQUPF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 180 mins by luminescent assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 350.4, ALogP 3.2, HBA 5, HBD 1, PSA 76.36, QED 0.61
Compound (SMILES): CC(=O)c1cnc2ccc(-c3cncc(NS(=O)(=O)c4ccccc4)c3)cn12
InChIKey: KQJRNDVRVWKVBC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 180 mins by luminescent assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 392.44, ALogP 3.4, HBA 6, HBD 1, PSA 93.43, QED 0.53
Compound (SMILES): N#Cc1cnc2ccc(-c3cncc(NS(=O)(=O)c4ccccc4)c3)cn12
InChIKey: ZEBWYFNUHUSVEG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 180 mins by luminescent assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 375.41, ALogP 3.07, HBA 6, HBD 1, PSA 100.15, QED 0.59
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 after 180 mins by luminescent assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 422.47, ALogP 3.37, HBA 7, HBD 1, PSA 102.66, QED 0.48