lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)(F)c1cccc(-c2ccc(-c3nnc(CCCc4ccc5cccnc5n4)o3)cc2)c1
InChIKey: DWARFXPBXZYWSX-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 460.46, ALogP 6.54, HBA 5, HBD 0, PSA 64.7, QED 0.29
Compound (SMILES): Clc1cccc(-c2ccc(-c3nnc(CCCc4ccc5cccnc5n4)s3)cc2)c1
InChIKey: QYSVUPPSENSKRI-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 442.98, ALogP 6.64, HBA 5, HBD 0, PSA 51.56, QED 0.3
Compound (SMILES): Fc1ccc(-c2ccc(-c3nnc(CCCc4ccc5cccnc5n4)[nH]3)cc2)cc1Cl
InChIKey: LNDNFYQUYLNMEY-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 443.91, ALogP 6.05, HBA 4, HBD 1, PSA 67.35, QED 0.35
Compound (SMILES): FC(F)(F)c1ccc(-c2nnc(CCCCc3ccc4cccnc4n3)o2)cc1
InChIKey: LDCXSUWPCFSDPG-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 398.39, ALogP 5.26, HBA 5, HBD 0, PSA 64.7, QED 0.41
Compound (SMILES): FC(F)(F)Oc1ccc(-c2nnc(CCCCc3ccc4cccnc4n3)o2)cc1
InChIKey: UCRVGGIDZFOMMW-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 414.39, ALogP 5.14, HBA 6, HBD 0, PSA 73.93, QED 0.39
Compound (SMILES): Clc1ccc(-c2nnc(CCCCc3ccc4cccnc4n3)o2)cc1
InChIKey: JCFJKQLQKRHRNS-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 364.84, ALogP 4.9, HBA 5, HBD 0, PSA 64.7, QED 0.46
Compound (SMILES): FC(F)(F)c1ccc(-c2nnc(CCCCc3ccc4cccnc4n3)o2)cc1C(F)(F)F
InChIKey: DESKZLMQYXSDGI-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 466.38, ALogP 6.28, HBA 5, HBD 0, PSA 64.7, QED 0.25
Compound (SMILES): FC(F)(F)Oc1ccc(-c2nnc(CCCCc3ccc4cccnc4n3)o2)cc1Cl
InChIKey: SCIJCWVEPLKBGV-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 448.83, ALogP 5.8, HBA 6, HBD 0, PSA 73.93, QED 0.33
Compound (SMILES): FC(F)(F)c1cc(-c2nnc(CCCCc3ccc4cccnc4n3)o2)ccc1Cl
InChIKey: IEIRGUKKLCLATB-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 432.83, ALogP 5.92, HBA 5, HBD 0, PSA 64.7, QED 0.35
Compound (SMILES): Fc1ccc(-c2nnc(CCCCc3ccc4cccnc4n3)o2)cc1C(F)(F)F
InChIKey: BHPYUJJYTNVKNQ-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 416.38, ALogP 5.4, HBA 5, HBD 0, PSA 64.7, QED 0.31
Compound (SMILES): Fc1ccc(-c2nnc(CCCCc3ccc4cccnc4n3)o2)cc1OC(F)(F)F
InChIKey: UAEWXICMVWVIMK-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.38, ALogP 5.28, HBA 6, HBD 0, PSA 73.93, QED 0.29
Compound (SMILES): FC(F)(F)c1ccccc1OC1CCN(c2nnc(-c3nn[nH]n3)s2)CC1
InChIKey: VQKYSMOEFGIRDT-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD-1 activity in Sprague-Dawley rat microsome assessed as reduction in [I-14C] stearoyl CoA desaturation by scintillation counting
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 397.39, ALogP 2.78, HBA 8, HBD 1, PSA 92.71, QED 0.72
Compound (SMILES): Fc1ccc(Br)c(OC2CCN(c3nnc(-c4nn[nH]n4)s3)CC2)c1
InChIKey: VJYMDTMHJYNRJZ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD-1 activity in Sprague-Dawley rat microsome assessed as reduction in [I-14C] stearoyl CoA desaturation by scintillation counting
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 426.28, ALogP 2.67, HBA 8, HBD 1, PSA 92.71, QED 0.69
Compound (SMILES): O=C(O)Cn1nnc(-c2nnc(N3CCC(Oc4cc(F)ccc4Br)CC3)s2)n1
InChIKey: SVTBUTPWEOUGGT-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD-1 activity in Sprague-Dawley rat microsome assessed as reduction in [I-14C] stearoyl CoA desaturation by scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 484.31, ALogP 2.23, HBA 10, HBD 1, PSA 119.15, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCCN3C2CCCCCCC2)n(C)c1=O
InChIKey: OIWPHFNDHLZVBX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 359.47, ALogP 2.15, HBA 7, HBD 0, PSA 65.06, QED 0.78
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCCN3CCC2=CCCCC2)n(C)c1=O
InChIKey: LKCSNKWGJJWMOM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 357.46, ALogP 1.92, HBA 7, HBD 0, PSA 65.06, QED 0.79
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCCN3CC2CCCCC2)n(C)c1=O
InChIKey: IHTLSQPYGRNVIL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 345.45, ALogP 1.61, HBA 7, HBD 0, PSA 65.06, QED 0.83
Compound (SMILES): CC1CCCCC1N1CCCCn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIKey: PUQSWEUKBZISOF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 345.45, ALogP 1.61, HBA 7, HBD 0, PSA 65.06, QED 0.79
Compound (SMILES): CC1CCC(N2CCCCn3c2nc2c3c(=O)n(C)c(=O)n2C)CC1
InChIKey: LFXRTFFVHPQKMN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 345.45, ALogP 1.61, HBA 7, HBD 0, PSA 65.06, QED 0.79
Compound (SMILES): CC(=O)OC1CCC(N2CCCCn3c2nc2c3c(=O)n(C)c(=O)n2C)CC1
InChIKey: CSGMEJFYAZKTRL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 389.46, ALogP 0.91, HBA 9, HBD 0, PSA 91.36, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCCN3C2CCC(O)CC2)n(C)c1=O
InChIKey: MZIMPYSWXRNVNK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki >= 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 347.42, ALogP 0.34, HBA 8, HBD 1, PSA 85.29, QED 0.8
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCCN3C2CCCCC2)n(C)c1=O
InChIKey: QOINXGOUPLMRDH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 331.42, ALogP 1.37, HBA 7, HBD 0, PSA 65.06, QED 0.79
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCCN3C2CCCC2)n(C)c1=O
InChIKey: ZGZDEIPGKCRDQM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.39, ALogP 0.98, HBA 7, HBD 0, PSA 65.06, QED 0.79
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3C23CC4CC(CC(C4)C2)C3)n(C)c1=O
InChIKey: NTVDMWAYKWUHOH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 369.47, ALogP 1.61, HBA 7, HBD 0, PSA 65.06, QED 0.77
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3C2CCCCCCC2)n(C)c1=O
InChIKey: YFQITQSJBLXADJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki >= 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 345.45, ALogP 1.76, HBA 7, HBD 0, PSA 65.06, QED 0.79
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3C2CCCCCC2)n(C)c1=O
InChIKey: PBNRQXVUHNAMHL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.42, ALogP 1.37, HBA 7, HBD 0, PSA 65.06, QED 0.74
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCC2=CCCCC2)n(C)c1=O
InChIKey: SWNYYOGHDZUOLU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 343.43, ALogP 1.53, HBA 7, HBD 0, PSA 65.06, QED 0.79
Compound (SMILES): C[C@@H](C1CCCCC1)N1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIKey: WITLLQNHGCJKLG-LBPRGKRZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 345.45, ALogP 1.61, HBA 7, HBD 0, PSA 65.06, QED 0.83
Compound (SMILES): C[C@H](C1CCCCC1)N1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIKey: WITLLQNHGCJKLG-GFCCVEGCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 7890 nM (pChEMBL 5.099999904632568)
Descriptors: MW 345.45, ALogP 1.61, HBA 7, HBD 0, PSA 65.06, QED 0.83
Compound (SMILES): CC(C1CCCCC1)N1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIKey: WITLLQNHGCJKLG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 7580 nM (pChEMBL 5.119999885559082)
Descriptors: MW 345.45, ALogP 1.61, HBA 7, HBD 0, PSA 65.06, QED 0.83
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CC2CCCCC2)n(C)c1=O
InChIKey: MSHJOPFRLCJQND-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 331.42, ALogP 1.22, HBA 7, HBD 0, PSA 65.06, QED 0.83
Compound (SMILES): CC1CCCCC1N1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIKey: KNZXMWRZRFSPAI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 331.42, ALogP 1.22, HBA 7, HBD 0, PSA 65.06, QED 0.79
Compound (SMILES): CC1CCC(N2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)CC1
InChIKey: HXKSIAZEWSOTLE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki >= 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 331.42, ALogP 1.22, HBA 7, HBD 0, PSA 65.06, QED 0.79
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3[C@H]2CC[C@H](O)CC2)n(C)c1=O
InChIKey: OWTYYHRZFHBGMQ-XYPYZODXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.39, ALogP -0.05, HBA 8, HBD 1, PSA 85.29, QED 0.79
Compound (SMILES): CC(=O)O[C@H]1CC[C@H](N2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)CC1
InChIKey: OJYXGJFSGZSAIZ-JOCQHMNTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.43, ALogP 0.52, HBA 9, HBD 0, PSA 91.36, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3C2CCC(O)CC2)n(C)c1=O
InChIKey: OWTYYHRZFHBGMQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 333.39, ALogP -0.05, HBA 8, HBD 1, PSA 85.29, QED 0.79
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3C2CCCCC2)n(C)c1=O
InChIKey: WAYDPNOZWCATPC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki >= 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 317.39, ALogP 0.98, HBA 7, HBD 0, PSA 65.06, QED 0.79
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3C2CCCC2)n(C)c1=O
InChIKey: NARMXGYEFNCBFB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 303.37, ALogP 0.59, HBA 7, HBD 0, PSA 65.06, QED 0.77
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3C2CCC2)n(C)c1=O
InChIKey: JWLHBUXUVJHRRR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 289.34, ALogP 0.2, HBA 7, HBD 0, PSA 65.06, QED 0.75
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CC2CC2)n(C)c1=O
InChIKey: YRBJBKSUFQWHDB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 289.34, ALogP 0.05, HBA 7, HBD 0, PSA 65.06, QED 0.78
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3C2CC2)n(C)c1=O
InChIKey: YJTOUVRAECHGPQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki >= 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 275.31, ALogP -0.19, HBA 7, HBD 0, PSA 65.06, QED 0.72
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN3C2CCCCCCC2)n(C)c1=O
InChIKey: BMVNEXDBQUNWCE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki >= 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 331.42, ALogP 1.37, HBA 7, HBD 0, PSA 65.06, QED 0.79
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN3CCC2=CCCCC2)n(C)c1=O
InChIKey: SFJZNNIZFHXSSG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 329.4, ALogP 1.14, HBA 7, HBD 0, PSA 65.06, QED 0.79
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN3C2CCC(O)CC2)n(C)c1=O
InChIKey: SUGFMEFUDZKJDP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 319.37, ALogP -0.44, HBA 8, HBD 1, PSA 85.29, QED 0.77
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN3C2CCCCC2)n(C)c1=O
InChIKey: HRBBCJVEDBRVEG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.37, ALogP 0.59, HBA 7, HBD 0, PSA 65.06, QED 0.77
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3cccc(NC(=O)c4cccc(C(C)(C)C#N)c4)c3F)cc12
InChIKey: PNVUTGFDRCEABB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 472.48, ALogP 4.41, HBA 6, HBD 3, PSA 132.79, QED 0.38
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3cc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)ccc3F)cc12
InChIKey: DRSZTFBHAXLJSS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 507.83, ALogP 5.28, HBA 5, HBD 3, PSA 109, QED 0.32
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(C)(C)C#N)c4)ccc3Cl)cc12
InChIKey: NZTWLIQBPCBUEI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 488.94, ALogP 4.93, HBA 6, HBD 3, PSA 132.79, QED 0.35
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(C)(C)C#N)c4)ccc3C)cc12
InChIKey: YTCSHERZOZJZKL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 468.52, ALogP 4.58, HBA 6, HBD 3, PSA 132.79, QED 0.38
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3cccc(C(=O)Nc4ccccc4)c3)cc12
InChIKey: JRJWYAILHVLYLF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 387.4, ALogP 3.47, HBA 5, HBD 3, PSA 109, QED 0.49
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)cc12
InChIKey: SLZMPWIWAYZIID-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 469.42, ALogP 4.8, HBA 5, HBD 3, PSA 109, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc(C(=O)Nc2cnc3[nH]ncc3c2)c1
InChIKey: FUBCCLOWKPWWOU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 372.39, ALogP 3.85, HBA 4, HBD 4, PSA 111.8, QED 0.44
Compound (SMILES): CCc1c2c(nc3ccc(OC(=O)N4CCN(C(=O)c5ccc(COC(=O)N[C@@H](CCC(=O)N6CCN(c7cccc(NC8=NCCCN8)c7)CC6)C(=O)O)cc5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.Cl
InChIKey: DXZRTHPAGCKCPT-MKWNYIIPSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to human alphaVbeta3 integrin over expressed in A2780 cells
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1053.14
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC(=O)N4CCN(C(=O)c5ccc(COC(=O)N[C@@H](CCC(=O)N6CCN(c7cccc(NC8=NCCCN8)c7)CC6)C(=O)O)cc5)CC4)ccc3nc2-1
InChIKey: SXPOKSLVUGPVBG-HRROPSLYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to human alphaVbeta3 integrin over expressed in A2780 cells
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1025.09
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC(=O)N3CCN(C(=O)c4ccc(COC(=O)N[C@@H](CCC(=O)N5CCN(c6cccc(NC7=NCCCN7)c6)CC5)C(=O)O)cc4)CC3)cc1c2/C=N/OC(C)(C)C
InChIKey: MJIZYHGNHUTXIR-WBRXUAKLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to human alphaVbeta3 integrin over expressed in A2780 cells
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 1124.22
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(OC(=O)N4CCN(C(=O)c5ccc(COC(=O)N[C@@H](CCC(=O)N6CCN(c7cccc(NC8=NCCCN8)c7)CC6)C(=O)O)cc5)CC4)ccc3nc2-1
InChIKey: LTHXCHXVFSNDKJ-POOBUDHQSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to human alphaVbeta3 integrin over expressed in A2780 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1082.18
Compound (SMILES): O=C(N[C@@H](CCC(=O)N1CCN(c2cccc(NC3=NCCCN3)c2)CC1)C(=O)O)OCc1ccc(C(=O)O)cc1
InChIKey: MRXQBHPWVQTUKZ-QHCPKHFHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to human alphaVbeta3 integrin over expressed in A2780 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 566.62, ALogP 1.95, HBA 9, HBD 5, PSA 172.9, QED 0.29
Compound (SMILES): CCOC(=O)c1ccc(S(=O)(=O)/N=C(\NC)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIKey: VLKHGUYUHYHUJC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]ligand from recombinant human CB1 receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 525.03, ALogP 4.28, HBA 5, HBD 1, PSA 100.43, QED 0.29
Compound (SMILES): CN/C(=N\S(=O)(=O)c1ccc(C(=O)O)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: MLHWGNKOTOBZKF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]ligand from recombinant human CB1 receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 496.98, ALogP 3.81, HBA 4, HBD 2, PSA 111.43, QED 0.41
Compound (SMILES): CN/C(=N\S(=O)(=O)c1ccc(C(N)=O)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: FSANPBNDBKVUGU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]ligand from recombinant human CB1 receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 495.99, ALogP 3.21, HBA 4, HBD 2, PSA 117.22, QED 0.42
Compound (SMILES): CN/C(=N\S(=O)(=O)c1ccc(C(=O)NO)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: CPIGXCGOUUAVFD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]ligand from recombinant human CB1 receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 511.99, ALogP 3.23, HBA 5, HBD 3, PSA 123.46, QED 0.21
Compound (SMILES): CN/C(=N\S(=O)(=O)c1ccc(OCC(=O)O)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: FPQJLICZRNPCHF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]ligand from recombinant human CB1 receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 527, ALogP 3.57, HBA 5, HBD 2, PSA 120.66, QED 0.36
Compound (SMILES): CN/C(=N\S(=O)(=O)c1ccc(OCC(N)=O)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: UDENLTLNSRYXSD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]ligand from recombinant human CB1 receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 526.02, ALogP 2.97, HBA 5, HBD 2, PSA 126.45, QED 0.36
Compound (SMILES): CN/C(=N\S(=O)(=O)c1ccc(NC(C)=O)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: LDBYYAUYORVLLI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]ligand from recombinant human CB1 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 510.02, ALogP 4.07, HBA 4, HBD 2, PSA 103.23, QED 0.4
Compound (SMILES): CCOC(=O)Nc1ccc(S(=O)(=O)/N=C(\NC)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIKey: AWULXULJLOZHTE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]ligand from recombinant human CB1 receptor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 540.05, ALogP 4.68, HBA 5, HBD 2, PSA 112.46, QED 0.35
Compound (SMILES): O=C(O)CN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: ZLEPXCBJUAFHHE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]ligand from recombinant human CB1 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 531.42, ALogP 4.22, HBA 4, HBD 2, PSA 111.43, QED 0.36
Compound (SMILES): C[C@H](N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(=O)O
InChIKey: MIQCJUOSZDCDIS-CISYCMJJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]ligand from recombinant human CB1 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 545.45, ALogP 4.6, HBA 4, HBD 2, PSA 111.43, QED 0.35
Compound (SMILES): O=C(O)[C@@H](O)CCN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: OSTOSGCVTVIGHA-WCSIJFPASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]ligand from recombinant human CB1 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 575.47, ALogP 3.97, HBA 5, HBD 3, PSA 131.66, QED 0.27
Compound (SMILES): NC(=O)CN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: RARSOSZGLZWADN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]ligand from recombinant human CB1 receptor
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 530.44, ALogP 3.62, HBA 4, HBD 2, PSA 117.22, QED 0.37
Compound (SMILES): NC(=O)CCN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: LPWHHWPRDQHSCO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]ligand from recombinant human CB1 receptor
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 544.46, ALogP 4.01, HBA 4, HBD 2, PSA 117.22, QED 0.34
Compound (SMILES): CC(CN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O
InChIKey: YRXMEDPFPXDCMQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]ligand from recombinant human CB1 receptor
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 558.49, ALogP 4.25, HBA 4, HBD 2, PSA 117.22, QED 0.33
Compound (SMILES): C[C@H](N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O
InChIKey: XLJIOOZLORFWPI-CISYCMJJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]ligand from recombinant human CB1 receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 544.46, ALogP 4.01, HBA 4, HBD 2, PSA 117.22, QED 0.36
Compound (SMILES): CC(C)(N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O
InChIKey: ODZGQDFRWIQWHP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]ligand from recombinant human CB1 receptor
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 558.49, ALogP 4.4, HBA 4, HBD 2, PSA 117.22, QED 0.34
Compound (SMILES): NC(=O)C[C@H](N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O
InChIKey: DIHHKZBFMIBXSG-KEKNWZKVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]ligand from recombinant human CB1 receptor
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 587.49, ALogP 2.86, HBA 5, HBD 3, PSA 160.31, QED 0.27
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: ROYLFSPKCIXLCA-CPRJBALCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]ligand from recombinant human CB2 receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 620.56, ALogP 5.23, HBA 4, HBD 2, PSA 117.22, QED 0.21
Compound (SMILES): CC(C)[C@H](N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O
InChIKey: GTCSIQFTNPTSLO-CGAIIQECSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]ligand from recombinant human CB1 receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 572.52, ALogP 4.64, HBA 4, HBD 2, PSA 117.22, QED 0.32
Compound (SMILES): CC(C)[C@H](N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O
InChIKey: GTCSIQFTNPTSLO-RPWUZVMVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Competition Displacement Assay: Compound binding to CB1R was assessed in competition displacement assays using [3H]CP-55,940 as the radioligand and crude membranes from mouse brain. See Tam, J., Vemuri, V. K., Liu, J., Batkai, S., Mukhopadhyay, B., Godlewski, G., Osei-Hyiaman, D., Ohnuma, S., Ambudkar, S. V., Pickel, J., et al., J. Clin. Invest. 2010, 120, 2953-2966.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 572.52, ALogP 4.64, HBA 4, HBD 2, PSA 117.22, QED 0.32
Compound (SMILES): CC(C)[C@H](N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O
InChIKey: GTCSIQFTNPTSLO-ZEQRLZLVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]ligand from recombinant human CB1 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 572.52, ALogP 4.64, HBA 4, HBD 2, PSA 117.22, QED 0.32
Compound (SMILES): CC(C)(C)[C@H](N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O
InChIKey: BGYCQUQQDAZQFJ-XSWBTSGESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]ligand from recombinant human CB1 receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 586.54, ALogP 5.03, HBA 4, HBD 2, PSA 117.22, QED 0.31
Compound (SMILES): NC(=O)[C@@H](N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C1CCC1
InChIKey: AAXPOBDAMCGNNF-JKGBFCRXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]ligand from recombinant human CB1 receptor
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 584.53, ALogP 4.79, HBA 4, HBD 2, PSA 117.22, QED 0.31
Compound (SMILES): C[C@@H](O)[C@H](N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O
InChIKey: DJDOKEGYGRKFBK-MHOZMEHISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]ligand from recombinant human CB1 receptor
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 574.49, ALogP 3.37, HBA 5, HBD 3, PSA 137.45, QED 0.29
Compound (SMILES): C[C@H](O)[C@@H](N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O
InChIKey: DJDOKEGYGRKFBK-PGZSYUIRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]ligand from recombinant human CB1 receptor
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 574.49, ALogP 3.37, HBA 5, HBD 3, PSA 137.45, QED 0.29
Compound (SMILES): Cn1nc(OCc2ccc3ccccc3c2)c2cc([N+](=O)[O-])ccc21
InChIKey: GFPNEWURVLCMTL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1R transfected in HEK293EBNA cell membranes incubated for 90 mins by Microbeta TriLux based luminescence analysis
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 333.35, ALogP 4.21, HBA 5, HBD 0, PSA 70.19, QED 0.41
Compound (SMILES): Cn1nc(OCCc2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIKey: MPUIKYDSLAKMGW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1R transfected in HEK293EBNA cell membranes incubated for 90 mins by Microbeta TriLux based luminescence analysis
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 297.31, ALogP 3.1, HBA 5, HBD 0, PSA 70.19, QED 0.54
Compound (SMILES): C=CCN(CC1CCc2nc(N)nc(N)c2N1CC=C)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: JYTSGRLKDGDPGP-IJHRGXPZSA-N
Target: Methionine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99707
Assay: Inhibition of methionine synthase in human HL60 cells using L-homocysteine as substrate incubated for 3 hrs prior to substrate addition measured after 10 mins spectrophotometric analysis
Measurement: IC50 = 15870 nM (pChEMBL 4.800000190734863)
Descriptors: MW 523.59, ALogP 1.69, HBA 9, HBD 5, PSA 188, QED 0.24
Compound (SMILES): Nc1nc(N)c2c(n1)CCC1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)CN21
InChIKey: HXNSTZLOKVLZTG-WUJWULDRSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR using dihydrofolate as substrate by spectrophotometric analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 455.48, ALogP 0.29, HBA 9, HBD 5, PSA 188, QED 0.39
Compound (SMILES): C=CCN1c2c(N)nc(N)nc2CCC1CN(C)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: RGHLQIAIGIPKNE-DAFXYXGESA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR using dihydrofolate as substrate by spectrophotometric analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 497.56, ALogP 1.13, HBA 9, HBD 5, PSA 188, QED 0.28
Compound (SMILES): C=CCN1c2c(N)nc(N)nc2CCC1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: PFMYSPVFKUTVOH-LWKPJOBUSA-N
Target: Methionine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99707
Assay: Inhibition of methionine synthase in human HL60 cells using L-homocysteine as substrate incubated for 3 hrs prior to substrate addition measured after 10 mins spectrophotometric analysis
Measurement: IC50 = 27830 nM (pChEMBL 4.550000190734863)
Descriptors: MW 483.53, ALogP 1.11, HBA 9, HBD 6, PSA 196.79, QED 0.25
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: FFNKBHOXODTCMK-AWEZNQCLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR using dihydrofolate as substrate by spectrophotometric analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 439.43, ALogP 0.85, HBA 9, HBD 6, PSA 206.44, QED 0.28
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2
InChIKey: NJZPEYYRVZHUEO-PYMCNQPYSA-N
Target: Methionine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99707
Assay: Inhibition of methionine synthase in human HL60 cells using L-homocysteine as substrate incubated for 3 hrs prior to substrate addition measured after 10 mins spectrophotometric analysis
Measurement: IC50 = 87910 nM (pChEMBL 4.059999942779541)
Descriptors: MW 443.46, ALogP 0.53, HBA 9, HBD 7, PSA 205.58, QED 0.28
Compound (SMILES): CN(CC1CCc2nc(N)nc(N)c2N1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: UHSYJCZNRYUOHY-CVRLYYSRSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR using dihydrofolate as substrate by spectrophotometric analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 457.49, ALogP 0.55, HBA 9, HBD 6, PSA 196.79, QED 0.31
Compound (SMILES): CC(=O)N(CC1CCc2nc(N)nc(N)c2N1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FYVOZPIQKLURTG-VYIIXAMBSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR using dihydrofolate as substrate by spectrophotometric analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 485.5, ALogP 0.47, HBA 9, HBD 6, PSA 213.86, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)N2c3c(N)nc(N)nc3CCC2CN(C)c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)cc1
InChIKey: JMOWMSBWWOKCKJ-BPARTEKVSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR using dihydrofolate as substrate by spectrophotometric analysis
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 611.68, ALogP 1.64, HBA 10, HBD 5, PSA 222.14, QED 0.21
Compound (SMILES): CN(CC1CCc2nc(N)nc(N)c2N1C=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: HENVGZUATRRKJR-WMCAAGNKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR using dihydrofolate as substrate by spectrophotometric analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 485.5, ALogP 0.1, HBA 9, HBD 5, PSA 205.07, QED 0.29
Compound (SMILES): CC(=O)N(CC1CCc2nc(N)nc(N)c2N1C=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: RLSFCZKHGJOKFZ-LWKPJOBUSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR using dihydrofolate as substrate by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 513.51, ALogP 0.02, HBA 9, HBD 5, PSA 222.14, QED 0.27
Compound (SMILES): C=CCN1c2c(N)nc(N)nc2CCC1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1Br
InChIKey: WDHACPDURGLUTQ-RUINGEJQSA-N
Target: Methionine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99707
Assay: Inhibition of methionine synthase in human HL60 cells using L-homocysteine as substrate incubated for 3 hrs prior to substrate addition measured after 10 mins spectrophotometric analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 562.43, ALogP 1.87, HBA 9, HBD 6, PSA 196.79, QED 0.22
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1Br)N2CC(Br)CBr
InChIKey: VKLXJLRUYHRCLE-FVKWTLKZSA-N
Target: Methionine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99707
Assay: Inhibition of methionine synthase in human HL60 cells using L-homocysteine as substrate incubated for 3 hrs prior to substrate addition measured after 10 mins spectrophotometric analysis
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 722.23, ALogP 2.84, HBA 9, HBD 6, PSA 196.79, QED 0.18
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN3CC2CCCCC2)n(C)c1=O
InChIKey: YIUMZULLBAXKJG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki >= 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 317.39, ALogP 0.83, HBA 7, HBD 0, PSA 65.06, QED 0.82
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN3C2CCCC2)n(C)c1=O
InChIKey: WQIYVRUXKGKSNU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.34, ALogP 0.2, HBA 7, HBD 0, PSA 65.06, QED 0.75
Compound (SMILES): CCCn1c(=O)c2[nH]c(C3C4CC5OC(=O)C3C5C4)nc2n(CCC)c1=O
InChIKey: NLHWPLSOXWSZEM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CPX from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 372.43, ALogP 1.37, HBA 7, HBD 1, PSA 98.98, QED 0.8
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: ALUCMQJOGUZADG-ZKRJLDCNSA-N
Target: T-cell surface antigen CD2 (SINGLE PROTEIN), Homo sapiens
UniProt: P06729
Assay: Inhibition of CD2 assessed as inhibition of CD2-CD58 protein-protein interaction mediated cell adhesion between CD58 expressing sheep red blood cells and CD2 expressing human Jurkat cells by E-rosettes assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 1144.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CCc2cccc3c2oc2c(cccc23)CCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: BGEODEFTZLGQFL-GITVPZJDSA-N
Target: T-cell surface antigen CD2 (SINGLE PROTEIN), Homo sapiens
UniProt: P06729
Assay: Inhibition of CD2 assessed as inhibition of CD2-CD58 protein-protein interaction mediated cell adhesion between CD58 expressing sheep red blood cells and CD2 expressing human Jurkat cells by E-rosettes assay
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 1015.09
Compound (SMILES): CC(C)CC(N)P(=O)(O)O[C@@H](CC(C)C)C(=O)O
InChIKey: OHHQZQQOEBJJAY-RGURZIINSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Inhibition of LAP
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 281.29, ALogP 2.02, HBA 4, HBD 3, PSA 109.85, QED 0.59
Compound (SMILES): CC(C)CC(CP(=O)(O)[C@@H](N)CC(C)C)C(=O)O
InChIKey: GUROYFQDMNQKKP-RRKGBCIJSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Inhibition of LAP
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 279.32, ALogP 2.33, HBA 3, HBD 3, PSA 100.62, QED 0.59
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: LHVGXRIIQBVWQU-JHOVWCEZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 680.74, ALogP 5.7, HBA 5, HBD 5, PSA 163.61, QED 0.08
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)Sc1ccccc1OC(F)(F)F
InChIKey: CGPJRIXIBMANTN-PHCUSUGSSA-N
Target: Stromelysin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P24347
Assay: Inhibition of MMP-11
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 768.75, ALogP 6.51, HBA 7, HBD 5, PSA 172.84, QED 0.06
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)c1cc(-c2cccc(Oc3ccccc3)c2)no1
InChIKey: SGHHKDAEMQQYOU-CEURZZNXSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP-14
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 811.83, ALogP 7.68, HBA 8, HBD 5, PSA 198.87, QED 0.06
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)C1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
InChIKey: IMPJIKIXNAGRCR-HVWCXUFESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE C-terminal domain expressed in CHO cells after 90 mins by fluorescence assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 617.64, ALogP 5.21, HBA 5, HBD 5, PSA 157.82, QED 0.14
Compound (SMILES): CC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(C)=O)cc2)C2CCCN2C(=O)[C@@H]2CCCN2)cc1
InChIKey: ZZFRSAFCNPHDAO-UXMRNZNESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 514.52, ALogP 3.95, HBA 7, HBD 3, PSA 126.07, QED 0.46
Compound (SMILES): COC(=O)c1ccc(OP(=O)(Oc2ccc(C(=O)OC)cc2)C2CCCN2C(=O)[C@@H]2CCCN2)cc1
InChIKey: CZVZUMPGITZXJL-HMTLIYDFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 516.49, ALogP 3.61, HBA 9, HBD 1, PSA 120.47, QED 0.41
Compound (SMILES): CCOC(=O)CNC(=O)c1ccc(OP(=O)(Oc2ccc(C(=O)NCC(=O)OCC)cc2)C2CCCN2C(=O)[C@@H]2CCCN2)cc1
InChIKey: JFLWTONGCRBODS-PMCHYTPCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 658.65, ALogP 2.62, HBA 11, HBD 3, PSA 178.67, QED 0.2
Compound (SMILES): O=C(N[C@@H](CCc1ccccc1)CP(=O)(O)CC(=O)N1CCC[C@H]1C(=O)O)c1ccccc1
InChIKey: UNKHTRKJYVPDRF-SFTDATJTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 472.48, ALogP 2.76, HBA 4, HBD 3, PSA 124.01, QED 0.46
Compound (SMILES): CN1CCN(c2cc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIKey: HFPUIOYUZROFHG-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha by scintillation proximity assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 437.5, ALogP 3.04, HBA 5, HBD 2, PSA 81.33, QED 0.48
Compound (SMILES): CN1CCN(c2cc3ccccc3c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)n2)CC1
InChIKey: KMFOKKGKNMQAAN-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha by scintillation proximity assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 437.5, ALogP 3.04, HBA 5, HBD 2, PSA 81.33, QED 0.48
Compound (SMILES): Cc1cccc2nc(N3CCN(C)CC3)nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c12
InChIKey: UYBWOWHCXDBQRO-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha by scintillation proximity assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 452.52, ALogP 2.74, HBA 6, HBD 2, PSA 94.22, QED 0.46