lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)cc1
InChIKey: RTSUBSMHFCWFJT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation counting
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 380.88, ALogP 4.56, HBA 4, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): Cn1c(-c2ccc(NC(=O)c3cnccn3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: KVYXNQKSZCVHLF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation counting
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 444.93, ALogP 4.65, HBA 6, HBD 1, PSA 85.59, QED 0.48
Compound (SMILES): Cn1c(-c2ccc(NC(=O)c3cccs3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: VHQQNMOPJCVPFS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation counting
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 448.98, ALogP 5.92, HBA 5, HBD 1, PSA 59.81, QED 0.41
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3nnc(C4(c5ccc(Cl)cc5)CCC4)n3C)cc2)c(C)o1
InChIKey: CGWGMYIJFORQBT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation counting
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 460.97, ALogP 6.07, HBA 5, HBD 1, PSA 72.95, QED 0.39
Compound (SMILES): Cn1c(-c2ccc(NC(=O)c3ccno3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: GYGISWPQEUFTKD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation counting
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 433.9, ALogP 4.85, HBA 6, HBD 1, PSA 85.84, QED 0.49
Compound (SMILES): Cn1c(-c2ccc(N)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: DQXJSPWIZXASJC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation counting
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 373.29, ALogP 4.84, HBA 4, HBD 1, PSA 56.73, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)c(Cl)c1
InChIKey: VTGIWYUUZDTUEM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation counting
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 415.32, ALogP 5.22, HBA 4, HBD 1, PSA 59.81, QED 0.64
Compound (SMILES): Cn1c(-c2ccc(NC(=O)c3cnccn3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: KYSJDYIKEDDRFU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation counting
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 479.37, ALogP 5.3, HBA 6, HBD 1, PSA 85.59, QED 0.42
Compound (SMILES): Cn1c(-c2ccc(-c3cncnc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: GDYZOSVGSBKPLL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 401.9, ALogP 5.06, HBA 5, HBD 0, PSA 56.49, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc(C2CC(c3c4ccccc4cc4ccccc34)=NN2)cc1
InChIKey: GQZDURBFXSVNIJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Competitive inhibition of rat liver MAO-A after 60 mins using p-tyramine as substrate by spectrophotometry
Measurement: Ki = 20.14 nM (pChEMBL 7.699999809265137)
Descriptors: MW 367.41, ALogP 5.34, HBA 4, HBD 1, PSA 67.53, QED 0.3
Compound (SMILES): Oc1ccc(C2CC(c3c4ccccc4cc4ccccc34)=NN2)cc1
InChIKey: BSKHVSOGNDEIEA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Competitive inhibition of rat liver MAO-A after 60 mins using p-tyramine as substrate by spectrophotometry
Measurement: Ki = 385.26 nM (pChEMBL 6.409999847412109)
Descriptors: MW 338.41, ALogP 5.14, HBA 3, HBD 2, PSA 44.62, QED 0.5
Compound (SMILES): Clc1ccc(C2CC(c3c4ccccc4cc4ccccc34)=NN2)cc1
InChIKey: CMPJCHPQDIBNCS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Competitive inhibition of rat liver MAO-A after 60 mins using p-tyramine as substrate by spectrophotometry
Measurement: Ki = 320.13 nM (pChEMBL 6.5)
Descriptors: MW 356.86, ALogP 6.09, HBA 2, HBD 1, PSA 24.39, QED 0.43
Compound (SMILES): Cc1ccc(C2CC(c3c4ccccc4cc4ccccc34)=NN2)cc1
InChIKey: PGHPUXDOJHJKLB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Competitive inhibition of rat liver MAO-A after 60 mins using p-tyramine as substrate by spectrophotometry
Measurement: Ki = 389.49 nM (pChEMBL 6.409999847412109)
Descriptors: MW 336.44, ALogP 5.74, HBA 2, HBD 1, PSA 24.39, QED 0.46
Compound (SMILES): c1ccc(C2CC(c3c4ccccc4cc4ccccc34)=NN2)cc1
InChIKey: QJWINFIMUCWAJE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Competitive inhibition of rat liver MAO-A after 60 mins using p-tyramine as substrate by spectrophotometry
Measurement: Ki = 396.57 nM (pChEMBL 6.400000095367432)
Descriptors: MW 322.41, ALogP 5.43, HBA 2, HBD 1, PSA 24.39, QED 0.49
Compound (SMILES): Oc1ccccc1C1CC(c2c3ccccc3cc3ccccc23)=NN1
InChIKey: JXDBUOPWCXRJKN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Competitive inhibition of rat liver MAO-A after 60 mins using p-tyramine as substrate by spectrophotometry
Measurement: Ki = 77.61 nM (pChEMBL 7.110000133514404)
Descriptors: MW 338.41, ALogP 5.14, HBA 3, HBD 2, PSA 44.62, QED 0.5
Compound (SMILES): Oc1ccc(C2CC(c3c4ccccc4cc4ccccc34)=NN2)c(O)c1
InChIKey: KPECJCADQDRWRA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Competitive inhibition of rat liver MAO-A after 60 mins using p-tyramine as substrate by spectrophotometry
Measurement: Ki = 95.65 nM (pChEMBL 7.019999980926514)
Descriptors: MW 354.41, ALogP 4.84, HBA 4, HBD 3, PSA 64.85, QED 0.45
Compound (SMILES): c1ccc(C2CC(c3c4ccccc4cc4ccccc34)=NN2)nc1
InChIKey: JKSMWPCPBMIBFS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Competitive inhibition of rat liver MAO-A after 60 mins using p-tyramine as substrate by spectrophotometry
Measurement: Ki = 241.54 nM (pChEMBL 6.619999885559082)
Descriptors: MW 323.4, ALogP 4.83, HBA 3, HBD 1, PSA 37.28, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cccc(C2CC(c3c4ccccc4cc4ccccc34)=NN2)c1
InChIKey: MUOLZTFDKQBWFE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Competitive inhibition of rat liver MAO-A after 60 mins using p-tyramine as substrate by spectrophotometry
Measurement: Ki = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 367.41, ALogP 5.34, HBA 4, HBD 1, PSA 67.53, QED 0.3
Compound (SMILES): COc1ccc(C2CC(c3c4ccccc4cc4ccccc34)=NN2)cc1
InChIKey: JMDNXKAWMPEATG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Competitive inhibition of rat liver MAO-A after 60 mins using p-tyramine as substrate by spectrophotometry
Measurement: Ki = 230.3 nM (pChEMBL 6.639999866485596)
Descriptors: MW 352.44, ALogP 5.44, HBA 3, HBD 1, PSA 33.62, QED 0.5
Compound (SMILES): CC(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(O)cc3)[C@@H]2O)c1
InChIKey: YJFRNEHCLIEELY-HJNYFJLDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 403.54, ALogP 2.62, HBA 5, HBD 3, PSA 86.63, QED 0.69
Compound (SMILES): CC(C)c1cccc(CN[C@H]2COC[C@@H](Cc3ccc(O)c(Br)c3)[C@@H]2O)c1
InChIKey: BNTQUTZGHPRNDB-CBQOVEMMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 434.37, ALogP 3.99, HBA 4, HBD 3, PSA 61.72, QED 0.64
Compound (SMILES): CC(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccccc3)[C@@H]2O)c1
InChIKey: LCGDGEISYQZCHX-FSSWDIPSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 387.55, ALogP 2.92, HBA 4, HBD 2, PSA 66.4, QED 0.8
Compound (SMILES): CC(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cccc(Br)c3)[C@@H]2O)c1
InChIKey: BNQCGJHFIWENNV-HJNYFJLDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 466.44, ALogP 3.68, HBA 4, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): CCCOc1cccc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)c1
InChIKey: GNBXYKBHOVNHLC-VJTSUQJLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 445.63, ALogP 3.71, HBA 5, HBD 2, PSA 75.63, QED 0.62
Compound (SMILES): CCCOCc1cccc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)c1
InChIKey: AEZXMYXSAYELNI-ZNZIZOMTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 459.65, ALogP 3.84, HBA 5, HBD 2, PSA 75.63, QED 0.53
Compound (SMILES): CC(=O)Nc1nc2ccc(CCNC(=O)Nc3cc(C(F)(F)F)ccc3OCCN)cc2[nH]1
InChIKey: SZNNSCVFZRWHHQ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human cRAF using [gamma-33P-ATP] as a substrate by scintillation counting
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 464.45, ALogP 3.24, HBA 5, HBD 5, PSA 134.16, QED 0.35
Compound (SMILES): CC(=O)Nc1nc2ccc(CCNC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3OCCN)cc2[nH]1
InChIKey: KSKILNZOVOWXGN-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human cRAF using [gamma-33P-ATP] as a substrate by scintillation counting
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 498.89, ALogP 3.9, HBA 5, HBD 5, PSA 134.16, QED 0.32
Compound (SMILES): CC(=O)Nc1nc2ccc(CCNC(=O)Nc3cc(C(F)(F)F)ccc3OCC3CCCN3)cc2[nH]1
InChIKey: SHEANPXZMJCZLW-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human cRAF using [gamma-33P-ATP] as a substrate by scintillation counting
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 504.51, ALogP 4.04, HBA 5, HBD 5, PSA 120.17, QED 0.32
Compound (SMILES): CCOCCN(C[C@@H](O)CN1CCCC2(CCN(c3ncnc4[nH]cc(C)c34)CC2)C1)S(=O)(=O)c1c(C)cccc1C
InChIKey: ODFPLSCCVBAEFC-SANMLTNESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 598.81, ALogP 3.65, HBA 8, HBD 2, PSA 114.89, QED 0.32
Compound (SMILES): CCOCCN(C[C@@H](O)CN1CCCC2(CCN(c3ncnc4[nH]cc(C)c34)C2)C1)S(=O)(=O)c1c(C)cccc1C
InChIKey: DXSLUHIZCAMHTD-SUHMBNCMSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 584.79, ALogP 3.26, HBA 8, HBD 2, PSA 114.89, QED 0.33
Compound (SMILES): CCOCCN(C[C@@H](O)CN1CCC2(CCN(c3ncnc4[nH]nc(C)c34)C2)C1)S(=O)(=O)c1c(C)cccc1C
InChIKey: GHARCVPTJMBSSW-UHFKCPIBSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 571.75, ALogP 2.27, HBA 9, HBD 2, PSA 127.78, QED 0.33
Compound (SMILES): CCOCCN(C[C@@H](O)CN1CCCC2(CCN(c3ncnc4[nH]nc(C)c34)C2)C1)S(=O)(=O)c1c(C)cccc1C
InChIKey: BRCKNRHULLJPNN-CTLOQAHHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 585.77, ALogP 2.66, HBA 9, HBD 2, PSA 127.78, QED 0.33
Compound (SMILES): CCOCCN(C[C@@H](O)CN1CCCC2(CCN(c3ncnc4ccccc34)C2)C1)S(=O)(=O)c1c(C)cccc1C
InChIKey: ABPGHPHYGKUEIO-PAMMARIWSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 581.78, ALogP 3.63, HBA 8, HBD 1, PSA 99.1, QED 0.34
Compound (SMILES): CCOCCN(C[C@@H](O)CN1CCCC2(CCN(c3ncncc3C3CC3)C2)C1)S(=O)(=O)c1c(C)cccc1C
InChIKey: MMCGENFUFLRCPV-PKMDPOOCSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 571.79, ALogP 3.35, HBA 8, HBD 1, PSA 99.1, QED 0.39
Compound (SMILES): CCOCCN(C[C@@H](O)CN1CCCC2(CCN(c3ncnc(N)c3C3CC3)C2)C1)S(=O)(=O)c1c(C)cccc1C
InChIKey: BDOPKJRMCXOBQZ-SUHMBNCMSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 586.8, ALogP 2.93, HBA 9, HBD 2, PSA 125.12, QED 0.36
Compound (SMILES): Cc1cccc(C)c1S(=O)(=O)N1CCC[C@H]1[C@@H](O)CN1CCC[C@@]2(CCN(c3ncnc(N)c3C3CC3)C2)C1
InChIKey: QLEXQCDQNMSBQO-NDIVSWGXSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 554.76, ALogP 3.06, HBA 8, HBD 2, PSA 115.89, QED 0.54
Compound (SMILES): Cc1cccc(C)c1S(=O)(=O)N1CCC[C@H]1[C@H](O)CN1CCC[C@@]2(CCN(c3ncnc(N)c3C3CC3)C2)C1
InChIKey: QLEXQCDQNMSBQO-CTVOUCONSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 554.76, ALogP 3.06, HBA 8, HBD 2, PSA 115.89, QED 0.54
Compound (SMILES): Cc1cccc(C)c1S(=O)(=O)N1CCC[C@@H]1[C@@H](O)CN1CCC[C@@]2(CCN(c3ncnc(N)c3C3CC3)C2)C1
InChIKey: QLEXQCDQNMSBQO-UAABGXCFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 554.76, ALogP 3.06, HBA 8, HBD 2, PSA 115.89, QED 0.54
Compound (SMILES): Cc1cccc(C)c1S(=O)(=O)NC[C@@H](O)CN1CCC[C@@]2(CCN(c3ncnc(N)c3C3CC3)C2)C1
InChIKey: PFGJICLHMSNKCO-QFQXNSOFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 514.7, ALogP 2.18, HBA 8, HBD 3, PSA 124.68, QED 0.49
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC[C@@H](O)CN1CCC[C@@]2(CCN(c3ncnc(N)c3C3CC3)C2)C1
InChIKey: DLRCBNSETSYSCB-CJFMBICVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 500.67, ALogP 1.88, HBA 8, HBD 3, PSA 124.68, QED 0.5
Compound (SMILES): Nc1ncnc(N2CC[C@@]3(CCCN(C[C@H](O)CNS(=O)(=O)c4ccccc4F)C3)C2)c1C1CC1
InChIKey: SELMTCIFGWTEAY-HOYKHHGWSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 504.63, ALogP 1.71, HBA 8, HBD 3, PSA 124.68, QED 0.5
Compound (SMILES): Nc1ncnc(N2CC[C@@]3(CCCN(C[C@H](O)CNS(=O)(=O)c4ccccc4Cl)C3)C2)c1C1CC1
InChIKey: DPDNOIBTWOGNOR-HOYKHHGWSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 521.09, ALogP 2.22, HBA 8, HBD 3, PSA 124.68, QED 0.48
Compound (SMILES): Nc1ncnc(N2CC[C@@]3(CCCN(C[C@H](O)CNS(=O)(=O)c4ccccc4Br)C3)C2)c1C1CC1
InChIKey: OMRQMUWXHMJUBD-HOYKHHGWSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 565.54, ALogP 2.33, HBA 8, HBD 3, PSA 124.68, QED 0.45
Compound (SMILES): Cc1cc(F)ccc1S(=O)(=O)NC[C@@H](O)CN1CCC[C@@]2(CCN(c3ncnc(N)c3C3CC3)C2)C1
InChIKey: HEZMJSCHVVUMNQ-CJFMBICVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 518.66, ALogP 2.02, HBA 8, HBD 3, PSA 124.68, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)NC[C@@H](O)CN2CCC[C@@]3(CCN(c4ncnc(N)c4C4CC4)C3)C2)c(C)c1
InChIKey: ZSHIEONBZRBQOM-QFQXNSOFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 514.7, ALogP 2.18, HBA 8, HBD 3, PSA 124.68, QED 0.49
Compound (SMILES): Cc1ccncc1S(=O)(=O)NC[C@@H](O)CN1CCC[C@@]2(CCN(c3ncnc(N)c3C3CC3)C2)C1
InChIKey: RJILMCQMDWXDNA-NTKDMRAZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 501.66, ALogP 1.27, HBA 9, HBD 3, PSA 137.57, QED 0.49
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)NC[C@@H](O)CN1CCC[C@@]2(CCN(c3ncnc(N)c3C3CC3)C2)C1
InChIKey: VWAPTRBPESSVKG-WZONZLPQSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 505.65, ALogP 1.17, HBA 10, HBD 3, PSA 150.71, QED 0.48
Compound (SMILES): Cn1c(-c2ccc(-c3cnc(N)nc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: QCWFVPXCLWDYJM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 416.92, ALogP 4.64, HBA 6, HBD 1, PSA 82.51, QED 0.52
Compound (SMILES): Cn1c(-c2ccc(-c3cnc(O)nc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: CATBWTNVXOHMMB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 417.9, ALogP 4.77, HBA 6, HBD 1, PSA 76.72, QED 0.52
Compound (SMILES): COc1ncc(-c2ccc(-c3nnc(C4(c5ccc(Cl)cc5)CCC4)n3C)cc2)c(OC)n1
InChIKey: TYBKJRHHHDQHNG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 461.95, ALogP 5.08, HBA 7, HBD 0, PSA 74.95, QED 0.4
Compound (SMILES): Cn1c(-c2ccc(-c3cnccn3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: PZAIZRLLCHXVBJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 401.9, ALogP 5.06, HBA 5, HBD 0, PSA 56.49, QED 0.48
Compound (SMILES): Cn1c(-c2ccc(-c3cc(O)ncn3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: GLTVSVCSEZJLOH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 417.9, ALogP 4.77, HBA 6, HBD 1, PSA 76.72, QED 0.52
Compound (SMILES): Cn1c(-c2ccc(-c3ccc(Cl)nn3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: VKCZFLMKNCMHFB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 436.35, ALogP 5.72, HBA 5, HBD 0, PSA 56.49, QED 0.41
Compound (SMILES): Cn1c(-c2ccc(-c3ccc(N)nn3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: NTOCENJFNJYPRA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 416.92, ALogP 4.64, HBA 6, HBD 1, PSA 82.51, QED 0.52
Compound (SMILES): Cn1c(-c2ccc(-c3cnoc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: JBFDRORHJJBVHA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 390.87, ALogP 5.26, HBA 5, HBD 0, PSA 56.74, QED 0.48
Compound (SMILES): Cc1noc(C)c1-c1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)cc1
InChIKey: ZDDWKCLVBKVFGA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 418.93, ALogP 5.88, HBA 5, HBD 0, PSA 56.74, QED 0.42
Compound (SMILES): Cn1c(-c2ccc(-c3ccon3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: WJBGLLMXJGXWLR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 390.87, ALogP 5.26, HBA 5, HBD 0, PSA 56.74, QED 0.48
Compound (SMILES): Cn1c(-c2ccc(-c3ccsc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: PUEDNZRROPNXTL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 405.95, ALogP 6.33, HBA 4, HBD 0, PSA 30.71, QED 0.4
Compound (SMILES): Cn1c(-c2ccc(-c3cccnc3)cc2F)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: PRPPOLVIRDINKM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 418.9, ALogP 5.81, HBA 4, HBD 0, PSA 43.6, QED 0.42
Compound (SMILES): COc1cc(-c2cccnc2)ccc1-c1nnc(C2(c3ccc(Cl)cc3)CCC2)n1C
InChIKey: RBGKTPBXYABVOH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 430.94, ALogP 5.68, HBA 5, HBD 0, PSA 52.83, QED 0.41
Compound (SMILES): Cn1c(-c2ccc(-c3cccnc3)cc2O)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: ZSTHUWVKZPCGCW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 416.91, ALogP 5.37, HBA 5, HBD 1, PSA 63.83, QED 0.49
Compound (SMILES): Cn1c(-c2ccc(-c3cnccn3)cc2F)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: PLKKSSJPSJWGPI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 419.89, ALogP 5.2, HBA 5, HBD 0, PSA 56.49, QED 0.46
Compound (SMILES): Cn1c(-c2ccc(-c3cnccn3)cc2OC(F)F)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: HJGWKHPIIUHDTI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 467.91, ALogP 5.66, HBA 6, HBD 0, PSA 65.72, QED 0.37
Compound (SMILES): Cn1c(-c2ccc(-c3cnccn3)cc2C(N)=O)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: XASSWSVGUZPMFR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 444.93, ALogP 4.16, HBA 6, HBD 1, PSA 99.58, QED 0.5
Compound (SMILES): Cn1c(-c2ccc(C(N)=O)cc2C(N)=O)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: GDQHXKRHLIAGIA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.88, ALogP 2.8, HBA 5, HBD 2, PSA 116.89, QED 0.67
Compound (SMILES): Cn1c(-c2ccc(-c3cnccn3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CC(F)C1
InChIKey: QYSSEJDAEHAKCS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation counting
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 454.34, ALogP 5.66, HBA 5, HBD 0, PSA 56.49, QED 0.4
Compound (SMILES): COc1ccc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)cc1Br
InChIKey: KEZSNNBWOXENPX-NWSQWKLXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 496.47, ALogP 3.69, HBA 5, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): Cc1cccc(Cc2cc(C[C@@H]3CS(=O)(=O)C[C@H](NCc4cccc(C(C)C)c4)[C@H]3O)ccc2O)c1
InChIKey: JNGIVUBSKHWMOF-UNRZKBSHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 507.7, ALogP 4.52, HBA 5, HBD 3, PSA 86.63, QED 0.42
Compound (SMILES): CC(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(O)c(CO)c3)[C@@H]2O)c1
InChIKey: GDDUFVNKGWWPLA-GIWBLDEGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 433.57, ALogP 2.11, HBA 6, HBD 4, PSA 106.86, QED 0.53
Compound (SMILES): CC(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(O)c(CCO)c3)[C@@H]2O)c1
InChIKey: UAFFQIGZGPYEIP-GPXNEJASSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 447.6, ALogP 2.16, HBA 6, HBD 4, PSA 106.86, QED 0.49
Compound (SMILES): CCCCc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)ccc1O
InChIKey: COSNLASPZRJXQX-USZFVNFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 459.65, ALogP 3.96, HBA 5, HBD 3, PSA 86.63, QED 0.53
Compound (SMILES): CCCc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)ccc1O
InChIKey: HAEKBOJDTPQZDQ-CUYJMHBOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 445.63, ALogP 3.57, HBA 5, HBD 3, PSA 86.63, QED 0.58
Compound (SMILES): CCc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)ccc1O
InChIKey: BYTGAALBWBYPIF-GPXNEJASSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 431.6, ALogP 3.18, HBA 5, HBD 3, PSA 86.63, QED 0.63
Compound (SMILES): CC(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(O)c(Br)c3)[C@@H]2O)c1
InChIKey: RWFVYPSAMVBVLR-CBQOVEMMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 482.44, ALogP 3.38, HBA 5, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): CNC(=O)Oc1ccc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)cc1Br
InChIKey: WLKPKWJBEUBAOG-NWSQWKLXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 539.49, ALogP 3.4, HBA 6, HBD 3, PSA 104.73, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(C(C)C)c1
InChIKey: BCHBFHFXBPRLMV-FCHUYYIVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 390.47, ALogP 3.29, HBA 3, HBD 3, PSA 61.36, QED 0.62
Compound (SMILES): N[C@H]1CS(=O)(=O)C[C@@H](Cc2ccc(O)c(Br)c2)[C@@H]1O
InChIKey: CSNNEONDATWXHU-QRTLGDNMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.23, ALogP 0.43, HBA 5, HBD 3, PSA 100.62, QED 0.72
Compound (SMILES): O=S1(=O)C[C@@H](Cc2ccc(O)c(Br)c2)[C@H](O)[C@@H](NCc2ccccc2)C1
InChIKey: VMMOXGOGBPGNOE-AYBZRNKSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 440.36, ALogP 2.26, HBA 5, HBD 3, PSA 86.63, QED 0.66
Compound (SMILES): CC(C)c1ccnc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(O)c(Br)c3)[C@@H]2O)c1
InChIKey: HWUXURZHDGRFJV-PBEJRMEISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 483.43, ALogP 2.78, HBA 6, HBD 3, PSA 99.52, QED 0.58
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(O)c(Br)c3)[C@@H]2O)c1
InChIKey: YHCNHDIDECZSCA-AGHHOFFYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 496.47, ALogP 3.56, HBA 5, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): CC(C)Oc1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(O)c(Br)c3)[C@@H]2O)c1
InChIKey: JCBBGNMACVVSAK-AGHHOFFYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 498.44, ALogP 3.05, HBA 6, HBD 3, PSA 95.86, QED 0.54
Compound (SMILES): O=S1(=O)C[C@@H](Cc2ccc(O)c(Br)c2)[C@H](O)[C@@H](NCc2cc(Cl)cc(Cl)c2)C1
InChIKey: DPPDCMCLHYHXQI-FMEYXAORSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 509.25, ALogP 3.57, HBA 5, HBD 3, PSA 86.63, QED 0.57
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)[C@H]3CC[C@@H](NS(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)sc12
InChIKey: AEALLVSFYNMBHG-MAEOIBBWSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of human adenosine A2B receptor expressed in CHO cells assessed as decrease in cellular cAMP level after 20 to 25 mins
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 598.67, ALogP 5.17, HBA 7, HBD 2, PSA 117.7, QED 0.37
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)[C@@H]3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)C3)sc12
InChIKey: XOUCNJWVWYHRJZ-OAHLLOKOSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of human adenosine A2B receptor expressed in CHO cells assessed as decrease in cellular cAMP level after 20 to 25 mins
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 570.62, ALogP 4.35, HBA 7, HBD 1, PSA 108.91, QED 0.45
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)[C@@H]3CCN(C(=O)c4cccc(C(F)(F)F)c4)C3)sc12
InChIKey: MWHCPHOXOKDGTO-MRXNPFEDSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of human adenosine A2B receptor expressed in CHO cells assessed as decrease in cellular cAMP level after 20 to 25 mins
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 534.56, ALogP 4.8, HBA 6, HBD 1, PSA 91.84, QED 0.49
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)[C@H]3CCN(C(=O)c4cccc(C(F)(F)F)c4)C3)sc12
InChIKey: MWHCPHOXOKDGTO-INIZCTEOSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of human adenosine A2B receptor expressed in CHO cells assessed as decrease in cellular cAMP level after 20 to 25 mins
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 534.56, ALogP 4.8, HBA 6, HBD 1, PSA 91.84, QED 0.49
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)[C@@H]3CC[C@H](NC(=O)c4cccc(C(F)(F)F)c4)C3)sc12
InChIKey: NCWRSHWNMYHJMN-AEFFLSMTSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of human adenosine A2B receptor expressed in CHO cells assessed as decrease in cellular cAMP level after 20 to 25 mins
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 548.59, ALogP 5.23, HBA 6, HBD 2, PSA 100.63, QED 0.42
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)[C@@H]3CC[C@@H](NC(=O)c4cccc(C(F)(F)F)c4)C3)sc12
InChIKey: NCWRSHWNMYHJMN-SJLPKXTDSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of human adenosine A2B receptor expressed in CHO cells assessed as decrease in cellular cAMP level after 20 to 25 mins
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 548.59, ALogP 5.23, HBA 6, HBD 2, PSA 100.63, QED 0.42
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)[C@@H]3CCN(Cc4cccc(C(F)(F)F)c4)C3)sc12
InChIKey: ATSWPIVOBKHCEA-QGZVFWFLSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of human adenosine A2B receptor expressed in CHO cells assessed as decrease in cellular cAMP level after 20 to 25 mins
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 520.58, ALogP 5.16, HBA 6, HBD 1, PSA 74.77, QED 0.47
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)[C@@H]3CC[C@H](NCc4cccc(C(F)(F)F)c4)C3)sc12.O=C(O)C(F)(F)F
InChIKey: UGAISIGCFAXUGN-ZFNKBKEPSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of human adenosine A2B receptor expressed in CHO cells assessed as decrease in cellular cAMP level after 20 to 25 mins
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 534.6, ALogP 5.59, HBA 6, HBD 2, PSA 83.56, QED 0.39
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)C3CCN(C(=O)c4cccc(C(F)(F)F)c4)CC3)sc12
InChIKey: OIGDRCCZIWXBKD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor after 1 hr
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 548.59, ALogP 5.19, HBA 6, HBD 1, PSA 91.84, QED 0.46
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)C3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)sc12
InChIKey: DSTBNUILTCRZAL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of human adenosine A2B receptor expressed in CHO cells assessed as decrease in cellular cAMP level after 20 to 25 mins
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 584.64, ALogP 4.74, HBA 7, HBD 1, PSA 108.91, QED 0.43
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)C3CCN(Cc4cccc(C(F)(F)F)c4)CC3)sc12
InChIKey: OMVHCFMRXIFNMI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor after 1 hr
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 534.6, ALogP 5.55, HBA 6, HBD 1, PSA 74.77, QED 0.43
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)[C@H]3CC[C@H](NC(=O)c4cccc(C(F)(F)F)c4)CC3)sc12
InChIKey: FWKFATKZZMGGCU-RUCARUNLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor after 1 hr
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 562.61, ALogP 5.62, HBA 6, HBD 2, PSA 100.63, QED 0.39
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)[C@H]3CC[C@H](NS(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)sc12
InChIKey: AEALLVSFYNMBHG-SAABIXHNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor after 1 hr
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 598.67, ALogP 5.17, HBA 7, HBD 2, PSA 117.7, QED 0.37
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)[C@H]3CC[C@H](NCc4cccc(C(F)(F)F)c4)CC3)sc12.O=C(O)C(F)(F)F
InChIKey: IAEWBFRGKYYNAW-FFPCIGOZSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2B receptor expressed in CHO cells after 1 hr
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 548.63, ALogP 5.98, HBA 6, HBD 2, PSA 83.56, QED 0.36
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)[C@H]3CC[C@@H](NC(=O)c4cccc(C(F)(F)F)c4)CC3)sc12
InChIKey: FWKFATKZZMGGCU-UWUNEBHHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor after 1 hr
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 562.61, ALogP 5.62, HBA 6, HBD 2, PSA 100.63, QED 0.39
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)N3CCC(O)(c4cccc(C(F)(F)F)c4)CC3)sc12
InChIKey: SNJRGPSAULQWEJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2B receptor expressed in CHO cells after 1 hr
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 536.58, ALogP 5.21, HBA 6, HBD 2, PSA 95, QED 0.47
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)N3CCC(c4cccc(C(F)(F)F)c4)CC3)sc12
InChIKey: MCOQRPPGECKENM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor after 1 hr
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 520.58, ALogP 6.11, HBA 5, HBD 1, PSA 74.77, QED 0.44
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)N3CCC(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)sc12
InChIKey: RFLPGTYGRYHDNX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of human adenosine A2B receptor expressed in CHO cells assessed as decrease in cellular cAMP level after 20 to 25 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 584.64, ALogP 5.17, HBA 7, HBD 1, PSA 108.91, QED 0.43
Compound (SMILES): O=C(c1cccc(Cl)c1Cl)c1nc(CN2CCOCC2)c2ccccn12
InChIKey: HDQPMGYDNBFKSZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 390.27, ALogP 3.7, HBA 5, HBD 0, PSA 46.84, QED 0.64
Compound (SMILES): O=C(c1cccc(F)c1C(F)(F)F)c1nc(CN2CCOCC2)c2ccccn12
InChIKey: ZQYMYNTXESIPRE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 407.37, ALogP 3.56, HBA 5, HBD 0, PSA 46.84, QED 0.49
Compound (SMILES): O=C(c1cccc(Cl)c1Cl)c1nc(CN2CCC(F)(F)CC2)c2ccccn12
InChIKey: SCAJGFRGQJAWBD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 424.28, ALogP 5.1, HBA 4, HBD 0, PSA 37.61, QED 0.55
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)n1)c1nc(CN2CCC(F)(F)CC2)c2ccccn12
InChIKey: JOMBGLWLVGEFQD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 439.39, ALogP 4.23, HBA 5, HBD 1, PSA 62.53, QED 0.62
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)n1)c1nc(CN2CCS(=O)(=O)CC2)c2ccccn12
InChIKey: NWVLGEXYMRKIMF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 453.45, ALogP 2.23, HBA 7, HBD 1, PSA 96.67, QED 0.65
Compound (SMILES): O=C(NCC1(CO)CCCC1)c1nc(CN2CCC(F)(F)CC2)n2ccccc12
InChIKey: NAIUQZFQDFINIL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 406.48, ALogP 2.85, HBA 5, HBD 2, PSA 69.87, QED 0.77
Compound (SMILES): O=C(NC(C1CC1)C1CC1)c1nc(C2CC2)n2ccccc12
InChIKey: PNUGNNRMKKJQGI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 295.39, ALogP 3.13, HBA 3, HBD 1, PSA 46.4, QED 0.92
Compound (SMILES): CC(C)(C)CNC(=O)c1nc(C2CC2)n2ccccc12
InChIKey: STSBEGKZMMPSMP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 271.36, ALogP 2.99, HBA 3, HBD 1, PSA 46.4, QED 0.93
Compound (SMILES): O=C(N[C@H](c1ccccn1)C(F)(F)F)c1nc(N2CCOCC2)n2ccccc12
InChIKey: FKNCVLQSUDOQES-MRXNPFEDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 405.38, ALogP 2.6, HBA 6, HBD 1, PSA 71.76, QED 0.72
Compound (SMILES): O=C(NCC1(CO)CCCC1)c1nc(N2CCOCC2)n2ccccc12
InChIKey: XRNVQLCWOMNTOJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 358.44, ALogP 1.45, HBA 6, HBD 2, PSA 79.1, QED 0.85
Compound (SMILES): O=C(NC(c1ccncc1)c1ccc(F)cc1)c1nc(N2CCC(F)(F)C2)c2cnccn12
InChIKey: MMHGPBDLBAEOQP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 452.44, ALogP 3.63, HBA 6, HBD 1, PSA 75.42, QED 0.5
Compound (SMILES): C[C@@H](NC(=O)c1nc(N2CCC(F)(F)CC2)c2cnccn12)C(C)(C)C
InChIKey: IFNYGHXKMOTXNI-GFCCVEGCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 365.43, ALogP 3.13, HBA 5, HBD 1, PSA 62.53, QED 0.91
Compound (SMILES): O=C(N[C@H](c1ccccn1)C(F)(F)F)c1nc(N2CCOCC2)c2cnccn12
InChIKey: QHPGFWKRMZAINM-CQSZACIVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 406.37, ALogP 1.99, HBA 7, HBD 1, PSA 84.65, QED 0.71
Compound (SMILES): O=C(NC(c1cccnc1)C(F)(F)F)c1nc(N2CCOCC2)c2cnccn12
InChIKey: QDXFKAFGRSGQKQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 406.37, ALogP 1.99, HBA 7, HBD 1, PSA 84.65, QED 0.71
Compound (SMILES): COc1ccc2[nH]cc(CCNC(C)=O)c2n1
InChIKey: SYJPZJMBCLGQFR-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 233.27, ALogP 1.25, HBA 3, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): COc1ccc2ccn(CCNC(C)=O)c2n1
InChIKey: GPYJQMJXDIABBK-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human MT2 receptor expressed in HEK293 cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 233.27, ALogP 1.18, HBA 4, HBD 1, PSA 56.15, QED 0.86
Compound (SMILES): CCC(=O)NCCn1ccc2ccc(OC)nc21
InChIKey: RQDRQFOSIGORHM-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human MT2 receptor expressed in HEK293 cells
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 247.3, ALogP 1.57, HBA 4, HBD 1, PSA 56.15, QED 0.87
Compound (SMILES): CCCC(=O)NCCn1ccc2ccc(OC)nc21
InChIKey: SRFKFUXRQNAXPP-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human MT2 receptor expressed in HEK293 cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 261.32, ALogP 1.96, HBA 4, HBD 1, PSA 56.15, QED 0.86
Compound (SMILES): COc1ccc2c(CN(C)C)cn(CCNC(C)=O)c2n1
InChIKey: FTXCRBLIKHPLLW-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 290.37, ALogP 1.24, HBA 5, HBD 1, PSA 59.39, QED 0.87
Compound (SMILES): COc1ccc2c(CN(C)Cc3ccccc3)cn(CCNC(C)=O)c2n1
InChIKey: JLLJYJFJCQEJJV-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human MT2 receptor expressed in HEK293 cells
Measurement: Ki = 4007 nM (pChEMBL 5.400000095367432)
Descriptors: MW 366.46, ALogP 2.81, HBA 5, HBD 1, PSA 59.39, QED 0.67
Compound (SMILES): COc1ccc2c(CN3CCCCC3)cn(CCNC(C)=O)c2n1
InChIKey: DFNVWYIFMXUJRF-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 330.43, ALogP 2.17, HBA 5, HBD 1, PSA 59.39, QED 0.88