lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOCCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)OCC4CC(=O)O)c2)c(C)c1
InChIKey: GWJDMRAKYPGSSI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from human GPR40 receptor expressed in CHO cells after 90 mins by scintillation counting in presence of 0.2% BSA
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 476.57, ALogP 5.92, HBA 5, HBD 1, PSA 74.22, QED 0.35
Compound (SMILES): CCOCCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)CC(C(=O)O)C4)c2)c(C)c1
InChIKey: UFZFEACIVPSNQS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from human GPR40 receptor expressed in CHO cells after 90 mins by scintillation counting in presence of 0.2% BSA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.57, ALogP 5.76, HBA 4, HBD 1, PSA 64.99, QED 0.39
Compound (SMILES): CCOCCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)CC(CC(=O)O)C4)c2)c(C)c1
InChIKey: DPCOBZIKVOEADX-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from human GPR40 receptor expressed in CHO cells after 90 mins by scintillation counting in presence of 0.2% BSA
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 474.6, ALogP 6.15, HBA 4, HBD 1, PSA 64.99, QED 0.34
Compound (SMILES): CCOCCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)CCC(C(=O)O)C4)c2)c(C)c1
InChIKey: JQKZHQURTKMBJT-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from human GPR40 receptor expressed in CHO cells after 90 mins by scintillation counting in presence of 0.2% BSA
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 474.6, ALogP 6.15, HBA 4, HBD 1, PSA 64.99, QED 0.36
Compound (SMILES): CCOCCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)CCC(CC(=O)O)C4)c2)c(C)c1
InChIKey: YDLFYCNLENDWDF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from human GPR40 receptor expressed in CHO cells after 90 mins by scintillation counting in presence of 0.2% BSA
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 488.62, ALogP 6.54, HBA 4, HBD 1, PSA 64.99, QED 0.31
Compound (SMILES): CCOCCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)COC4CC(=O)O)c2)c(C)c1
InChIKey: XWVJSWHLEJONGO-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from human GPR40 receptor expressed in CHO cells after 90 mins by scintillation counting in presence of 0.2% BSA
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 476.57, ALogP 6.01, HBA 5, HBD 1, PSA 74.22, QED 0.34
Compound (SMILES): CCOCCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)CC(=O)N4CC(=O)O)c2)c(C)c1
InChIKey: WEOCIHOACUCUTH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO cells after 90 mins by scintillation counting in presence of 0.2% BSA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 489.57, ALogP 4.94, HBA 5, HBD 1, PSA 85.3, QED 0.38
Compound (SMILES): CCOCCOc1cc(C)c(-c2cccc(CNc3ccc4c(c3)OCC4CC(=O)O)c2)c(C)c1.Cl
InChIKey: TZTIVEWRRCMOKN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from human GPR40 receptor expressed in CHO cells after 90 mins by scintillation counting in presence of 0.2% BSA
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 475.59, ALogP 5.95, HBA 5, HBD 2, PSA 77.02, QED 0.33
Compound (SMILES): NC(CCC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: FZRDGJPHAFKQNC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction of MT-stimulated ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 235.4 nM (pChEMBL 6.630000114440918)
Descriptors: MW 345.44, ALogP 4.21, HBA 2, HBD 2, PSA 63.32, QED 0.63
Compound (SMILES): N[C@@H](CCC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: FZRDGJPHAFKQNC-NRFANRHFSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction of MT-stimulated ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 384.4 nM (pChEMBL 6.420000076293945)
Descriptors: MW 345.44, ALogP 4.21, HBA 2, HBD 2, PSA 63.32, QED 0.63
Compound (SMILES): N[C@H](CCC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: FZRDGJPHAFKQNC-OAQYLSRUSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction of MT-stimulated ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 211.3 nM (pChEMBL 6.670000076293945)
Descriptors: MW 345.44, ALogP 4.21, HBA 2, HBD 2, PSA 63.32, QED 0.63
Compound (SMILES): NCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: PVCHAKQXNCGVFU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction of MT-stimulated ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 301.43, ALogP 4.76, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): Cc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cc(C(=O)O)ccn2)cc2cn[nH]c12
InChIKey: KDCYNZWBCZEYFR-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 554.61, ALogP 4.9, HBA 6, HBD 3, PSA 140.75, QED 0.31
Compound (SMILES): Cc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cc(C(=O)N3CCCCC3)ccn2)cc2cn[nH]c12
InChIKey: FDTAPLRZIFWVHI-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 0.099 nM (pChEMBL 10)
Descriptors: MW 621.74, ALogP 5.82, HBA 6, HBD 2, PSA 123.76, QED 0.28
Compound (SMILES): Cc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cc(CN3CCCCC3)ccn2)cc2cn[nH]c12
InChIKey: SLKTUVPPNJWTAB-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 607.76, ALogP 6.18, HBA 6, HBD 2, PSA 106.69, QED 0.26
Compound (SMILES): Cc1cc(CC(OC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)c2cc(CN3CCCCC3)ccn2)cc2cn[nH]c12
InChIKey: NPXGBPQLUUMPJK-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 604.75, ALogP 6.39, HBA 6, HBD 2, PSA 107.21, QED 0.22
Compound (SMILES): Cc1cc(CC(OC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)c2cc(CN3CCCCCC3)ccn2)cc2cn[nH]c12
InChIKey: OATCGYGVXJZTCA-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 618.78, ALogP 6.78, HBA 6, HBD 2, PSA 107.21, QED 0.21
Compound (SMILES): C[C@]12Cc3cnn(-c4ccccc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: SINJKCDQGBIVLB-LQHZEQFVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Transactivation activity at glucocorticoid receptor in rat H4II-E cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 3.23 nM (pChEMBL 8.489999771118164)
Descriptors: MW 462.59, ALogP 3.32, HBA 6, HBD 3, PSA 95.58, QED 0.65
Compound (SMILES): C[C@]12Cc3cnn(C4CCCCC4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: UUKYUWSRNQNHRJ-LQHZEQFVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at human glucocorticoid receptor in cells co-expressing GRE by luciferase reporter gene assay
Measurement: IC50 = 5.57 nM (pChEMBL 8.25)
Descriptors: MW 468.64, ALogP 3.83, HBA 6, HBD 3, PSA 95.58, QED 0.63
Compound (SMILES): Cn1c(SCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=Cc6c(cnn6-c6ccccc6)C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)nc2ccccc21
InChIKey: GDPBRHOXHFXBSK-BVNXUOMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Transactivation activity at glucocorticoid receptor in rat H4II-E cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 608.81, ALogP 6, HBA 8, HBD 2, PSA 93.17, QED 0.27
Compound (SMILES): Cn1c(SCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=Cc6c(cnn6C6CCCCC6)C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)nc2ccccc21
InChIKey: FUYBNXUITIXOOO-BVNXUOMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Transactivation activity at glucocorticoid receptor in rat H4II-E cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 614.86, ALogP 6.52, HBA 8, HBD 2, PSA 93.17, QED 0.32
Compound (SMILES): C[C@]12Cc3cnn(C4CCCCC4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2ccccc2o1
InChIKey: TUMWBNHDZBZMKU-NRXNADSASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Transactivation activity at glucocorticoid receptor in rat H4II-E cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 601.81, ALogP 6.77, HBA 8, HBD 2, PSA 101.38, QED 0.31
Compound (SMILES): C[C@]12Cc3cnn(-c4ccccc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2ncccc2o1
InChIKey: AAFYPWXCJRYVKV-ILTCGSTDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Transactivation activity at glucocorticoid receptor in rat H4II-E cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 596.75, ALogP 5.65, HBA 9, HBD 2, PSA 114.27, QED 0.28
Compound (SMILES): C[C@]12Cc3cnn(-c4ccccc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1ccccn1
InChIKey: GOOIASWJYDMUEY-YBWODQSBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Transactivation activity at glucocorticoid receptor in rat H4II-E cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 555.74, ALogP 5.51, HBA 7, HBD 2, PSA 88.24, QED 0.4
Compound (SMILES): C[C@]12Cc3cnn(C4CCCCC4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1ccccn1
InChIKey: TVTGLESUUUVNRY-YBWODQSBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at human glucocorticoid receptor in cells co-expressing GRE by luciferase reporter gene assay
Measurement: IC50 = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 561.79, ALogP 6.03, HBA 7, HBD 2, PSA 88.24, QED 0.43
Compound (SMILES): C[C@]12Cc3cnn(C4CCCCC4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1ncccn1
InChIKey: NRQBSPLXYQJLHB-RQXSESNRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at human glucocorticoid receptor in cells co-expressing GRE by luciferase reporter gene assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 562.78, ALogP 5.42, HBA 8, HBD 2, PSA 101.13, QED 0.37
Compound (SMILES): C[C@]12Cc3cnn(-c4ccccc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1ccc2ccccc2n1
InChIKey: HXOIEXFGROQJTJ-BKRLQIJFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Transactivation activity at glucocorticoid receptor in rat H4II-E cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 605.8, ALogP 6.67, HBA 7, HBD 2, PSA 88.24, QED 0.25
Compound (SMILES): COc1cc(/C=C/C=O)ccc1OCC=C(C)C
InChIKey: GOMATZWZDPFPIR-SNAWJCMRSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of human TRPA1 expressed in HEK293 cells assessed as increase in calcium level by fluo-4 dye based plate reader analysis
Measurement: EC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 246.31, ALogP 3.25, HBA 3, HBD 0, PSA 35.53, QED 0.44
Compound (SMILES): CCCCCCCOc1ccc(NC(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIKey: DQBLUSOCXDUMFU-CONSDPRKSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Inhibition of human pancreatic lipase using p-nitrophenylbutyrate as substrate by Dixon plot analysis
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 600.76, ALogP 4.69, HBA 5, HBD 4, PSA 139.62, QED 0.15
Compound (SMILES): O=C(NC1CCCCC1)c1c(O)c2cccnc2n(CCN2CCOCC2)c1=O
InChIKey: AKWQLJJWHBVVBC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in human HEK293 cell membrane after 90 mins
Measurement: Ki = 64.6 nM (pChEMBL 7.190000057220459)
Descriptors: MW 400.48, ALogP 1.5, HBA 7, HBD 2, PSA 96.69, QED 0.79
Compound (SMILES): O=C(NC1CCCCCC1)c1c(O)c2cccnc2n(CCN2CCOCC2)c1=O
InChIKey: XCYAXEAHVHAWGY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in human HEK293 cell membrane after 90 mins
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 414.51, ALogP 1.89, HBA 7, HBD 2, PSA 96.69, QED 0.73
Compound (SMILES): O=C(NC1CCCCC1)c1cccn(Cc2ccccc2)c1=O
InChIKey: MGUXHEBJHNTCRL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in human HEK293 cell membrane after 90 mins
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 310.4, ALogP 2.96, HBA 3, HBD 1, PSA 51.1, QED 0.94
Compound (SMILES): O=C(NC1CCCCC1)c1cccn(Cc2ccc(F)cc2)c1=O
InChIKey: RGIHXQFNMCMLRS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in human HEK293 cell membrane after 90 mins
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 328.39, ALogP 3.1, HBA 3, HBD 1, PSA 51.1, QED 0.94
Compound (SMILES): O=C(NC1CCCCC1)c1cccn(CCN2CCOCC2)c1=O
InChIKey: QUJUVKLBWROPMP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in human HEK293 cell membrane after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.43, ALogP 1.24, HBA 5, HBD 1, PSA 63.57, QED 0.88
Compound (SMILES): O=C(NC1CCCCCC1)c1cccn(Cc2ccc(F)cc2)c1=O
InChIKey: CTOOWHZBGXSIAP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 342.41, ALogP 3.49, HBA 3, HBD 1, PSA 51.1, QED 0.86
Compound (SMILES): O=C(NC1CCCCCC1)c1cccn(CCN2CCOCC2)c1=O
InChIKey: GGGNHVNLXDRYCH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in human HEK293 cell membrane after 90 mins
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 347.46, ALogP 1.63, HBA 5, HBD 1, PSA 63.57, QED 0.82
Compound (SMILES): O=C(NC1CCCCC1)c1cc2ccccc2nc1OCc1ccc(F)cc1
InChIKey: NTNGEMQXAKDQBT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in human HEK293 cell membrane after 90 mins
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 378.45, ALogP 5.02, HBA 3, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): O=C(NC1CCCCC1)c1cccnc1OCc1ccccc1
InChIKey: GVBJNZBVBNANME-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in human HEK293 cell membrane after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 310.4, ALogP 3.72, HBA 3, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): O=C(NC1CCCCC1)c1cccnc1OCc1ccc(F)cc1
InChIKey: KAHMVFRKXUBQSR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in human HEK293 cell membrane after 90 mins
Measurement: Ki = 1811 nM (pChEMBL 5.739999771118164)
Descriptors: MW 328.39, ALogP 3.86, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): O=C(NC1CCCCCC1)c1cccnc1OCc1ccc(F)cc1
InChIKey: YOVWNYALVOUGJO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in human HEK293 cell membrane after 90 mins
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 342.41, ALogP 4.25, HBA 3, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1nnc(-c2ccc(Oc3ccccc3)cc2)o1
InChIKey: NSIPWMJJXMSGCW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 461.54, ALogP 5.34, HBA 7, HBD 1, PSA 88.69, QED 0.38
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1cc(-c2ccc(Oc3ccccc3)cc2)no1
InChIKey: VXGCYBUAHOTOEE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 460.56, ALogP 5.94, HBA 6, HBD 1, PSA 75.8, QED 0.35
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1cc(-c2ccc(Oc3ccccc3)cc2)on1
InChIKey: CHBWQYRDIDCCBW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 460.56, ALogP 5.94, HBA 6, HBD 1, PSA 75.8, QED 0.35
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1nnc(-c2ccc(Oc3ccccc3)cc2)s1
InChIKey: XZEPXEFYWABGTD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 477.61, ALogP 5.8, HBA 7, HBD 1, PSA 75.55, QED 0.35
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1ncc(-c2ccc(Oc3ccccc3)cc2)o1
InChIKey: NPCGGJANGPAUKS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 460.56, ALogP 5.94, HBA 6, HBD 1, PSA 75.8, QED 0.35
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4cc[n+]([O-])cc4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: ZXMSLCHJMUQKLG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 558.67, ALogP 3.61, HBA 11, HBD 2, PSA 132.21, QED 0.22
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4ccncc4O)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: LSVRKVVHCSGSCC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 558.67, ALogP 4.07, HBA 12, HBD 3, PSA 138.39, QED 0.26
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4ccncc4F)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: PBHYAPKEUOBQSL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 560.66, ALogP 4.51, HBA 11, HBD 2, PSA 118.16, QED 0.28
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4cccc(F)n4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: APEKZEQPEXYFDS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 560.66, ALogP 4.51, HBA 11, HBD 2, PSA 118.16, QED 0.27
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4cccnc4F)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: MKPGJKRDMWXJIV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 560.66, ALogP 4.51, HBA 11, HBD 2, PSA 118.16, QED 0.27
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCN3CCN4CCC3CC4)o2)cc1)c1ccccc1F
InChIKey: JYUBNUMVEOHBQB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 464.55, ALogP 3.71, HBA 7, HBD 2, PSA 86.53, QED 0.49
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCCN3CCOCC3)o2)cc1)c1ccccc1F
InChIKey: BOMCEVGSVQMFAA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 439.49, ALogP 3.65, HBA 7, HBD 2, PSA 92.52, QED 0.49
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCCN3CCCOCC3)o2)cc1)c1ccccc1F
InChIKey: BRMHGLGAVALINE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 453.52, ALogP 4.04, HBA 7, HBD 2, PSA 92.52, QED 0.47
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCCN3CCCC3)o2)cc1)c1ccccc1F
InChIKey: FUWJHMHDKQKGCZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 423.49, ALogP 4.42, HBA 6, HBD 2, PSA 83.29, QED 0.5
Compound (SMILES): CCN(CC)CCCCNc1nnc(-c2ccc(NC(=O)c3ccccc3F)cc2)o1
InChIKey: FVJPXTUTNHBLIC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.51, ALogP 4.66, HBA 6, HBD 2, PSA 83.29, QED 0.43
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCCN3CCCCC3)o2)cc1)c1ccccc1F
InChIKey: KYAYMWOIEPKLAS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 437.52, ALogP 4.81, HBA 6, HBD 2, PSA 83.29, QED 0.47
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCCN3CCCCC3)o2)cc1)c1ccccc1
InChIKey: NLNRKGPNHIQIDK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 419.53, ALogP 4.67, HBA 6, HBD 2, PSA 83.29, QED 0.49
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCCN3CCCCC3)o2)cc1)C1CCCCC1
InChIKey: QVAXXVLEPLERFP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.58, ALogP 4.93, HBA 6, HBD 2, PSA 83.29, QED 0.55
Compound (SMILES): COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCCN2CCCCC2)o1
InChIKey: LWZACJZVDHZBCL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 467.55, ALogP 4.81, HBA 7, HBD 2, PSA 92.52, QED 0.41
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCCN3CCCCC3)o2)c(Cl)c1)c1ccccc1F
InChIKey: NSZFUYCPGKECED-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 471.96, ALogP 5.46, HBA 6, HBD 2, PSA 83.29, QED 0.4
Compound (SMILES): COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCCN2CCOCC2)o1
InChIKey: BGFSLZQPGRUXPL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay
Measurement: IC50 > 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 469.52, ALogP 3.66, HBA 8, HBD 2, PSA 101.75, QED 0.43
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCCN3CCOCC3)o2)c(F)c1)c1ccccc1F
InChIKey: JZLFWWQOPQHUPT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 457.48, ALogP 3.79, HBA 7, HBD 2, PSA 92.52, QED 0.47
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCCN3CCOCC3)o2)c(F)c1)c1ccccc1
InChIKey: SAWMYGXCPFQAHP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 439.49, ALogP 3.65, HBA 7, HBD 2, PSA 92.52, QED 0.49
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCCN3CCC(F)CC3)o2)cc1)c1ccccc1F
InChIKey: PEIFUGDCVSOBAT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.51, ALogP 4.75, HBA 6, HBD 2, PSA 83.29, QED 0.45
Compound (SMILES): Cc1nc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(F)c2)n1
InChIKey: FDHSURWKOPVKQI-XZOQPEGZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 543.61, ALogP 5.35, HBA 5, HBD 0, PSA 54.26, QED 0.42
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)c(C)c2)n1
InChIKey: BGCCYGFALRFDOR-IZZNHLLZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 555.11, ALogP 6.64, HBA 4, HBD 0, PSA 41.37, QED 0.36
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)cc2C)n1
InChIKey: YRHPPMMDYQCAKS-IZZNHLLZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 555.11, ALogP 6.64, HBA 4, HBD 0, PSA 41.37, QED 0.36
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(C)c(Cl)c2)n1
InChIKey: ZNXQGTBBKARIEB-IZZNHLLZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 555.11, ALogP 6.64, HBA 4, HBD 0, PSA 41.37, QED 0.36
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2cccc(Cl)c2)n1
InChIKey: RUZFWRMNCUTJGG-IZZNHLLZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 541.09, ALogP 6.33, HBA 4, HBD 0, PSA 41.37, QED 0.39
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)cc2)n1
InChIKey: UBXRKHNWPBAFAR-IZZNHLLZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 541.09, ALogP 6.33, HBA 4, HBD 0, PSA 41.37, QED 0.39
Compound (SMILES): CC(C)(C)N1C[C@@H](C(=O)N2CCC(c3nnnn3-c3ccc(Cl)cc3)CC2)[C@H](c2ccc(F)cc2F)C1
InChIKey: RDAVRUJBMYLHPO-XZOQPEGZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 529.04, ALogP 4.81, HBA 6, HBD 0, PSA 67.15, QED 0.49
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: FVBOMFGKCNJCQX-BJKOFHAPSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 575.53, ALogP 6.99, HBA 4, HBD 0, PSA 41.37, QED 0.34
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)cc2Cl)n1
InChIKey: AHPRRLHNTJTUJE-BJKOFHAPSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 575.53, ALogP 6.99, HBA 4, HBD 0, PSA 41.37, QED 0.34
Compound (SMILES): O=C(N[C@@H](CCCCCCSSc1ccccn1)C(=O)Nc1cccc2ccccc12)OCc1ccccc1
InChIKey: YUDMNBGWEUOHDH-NDEPHWFRSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cell nuclear extracts in presence of dithiothreitol by HDAC fluorescent assay
Measurement: IC50 = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 559.76, ALogP 7.86, HBA 6, HBD 2, PSA 80.32, QED 0.12
Compound (SMILES): O=C(N[C@@H](CCCCCCSSc1ccccn1)C(=O)NC1CCCCC1)OCc1ccccc1
InChIKey: KFMLRAIAFITFPN-DEOSSOPVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cell nuclear extracts in presence of dithiothreitol by HDAC fluorescent assay
Measurement: IC50 = 44.1 nM (pChEMBL 7.360000133514404)
Descriptors: MW 515.75, ALogP 6.52, HBA 6, HBD 2, PSA 80.32, QED 0.22
Compound (SMILES): O=C(N[C@@H](CCCCCCSSc1ccccn1)C(=O)Nc1nc(-c2ccccc2)cs1)OCc1ccccc1
InChIKey: SYFAJGRALIQLIN-VWLOTQADSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cell nuclear extracts in presence of dithiothreitol by HDAC fluorescent assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 592.81, ALogP 7.83, HBA 8, HBD 2, PSA 93.21, QED 0.11
Compound (SMILES): O=C(N[C@@H](CCCCCCSSc1ccccn1)C(=O)Nc1ccccc1-c1ccccc1)OCc1ccccc1
InChIKey: ACUWVRCSFNITIR-PMERELPUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cell nuclear extracts in presence of dithiothreitol by HDAC fluorescent assay
Measurement: IC50 = 45.2 nM (pChEMBL 7.340000152587891)
Descriptors: MW 585.8, ALogP 8.37, HBA 6, HBD 2, PSA 80.32, QED 0.11
Compound (SMILES): O=C(N[C@@H](CCCCCCSSc1ccccn1)C(=O)Nc1ccc(-c2ccccc2)cc1)OCc1ccccc1
InChIKey: SXVZONWVMNOAAL-PMERELPUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cell nuclear extracts in presence of dithiothreitol by HDAC fluorescent assay
Measurement: IC50 = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 585.8, ALogP 8.37, HBA 6, HBD 2, PSA 80.32, QED 0.11
Compound (SMILES): O=C(N[C@@H](CCCCCCSSc1ccccn1)C(=O)OCc1ccc(-c2ccccc2)cc1)OCc1ccccc1
InChIKey: UZYVYQVCEJPZIL-HKBQPEDESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cell nuclear extracts in presence of dithiothreitol by HDAC fluorescent assay
Measurement: IC50 = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 600.81, ALogP 8.48, HBA 7, HBD 1, PSA 77.52, QED 0.08
Compound (SMILES): O=C(N[C@@H](CCCCCCSSc1ccccn1)C(=O)NC1c2ccccc2-c2ccccc21)OCc1ccccc1
InChIKey: GWXHXSXBGRTVBY-PMERELPUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cell nuclear extracts in presence of dithiothreitol by HDAC fluorescent assay
Measurement: IC50 = 48.1 nM (pChEMBL 7.320000171661377)
Descriptors: MW 597.81, ALogP 7.95, HBA 6, HBD 2, PSA 80.32, QED 0.11
Compound (SMILES): O=C(N[C@@H](CCCCCCSSc1ccccn1)C(=O)OCC1c2ccccc2-c2ccccc21)OCc1ccccc1
InChIKey: LESWZIUDNUOCCQ-YTTGMZPUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cell nuclear extracts in presence of dithiothreitol by HDAC fluorescent assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 612.82, ALogP 8.42, HBA 7, HBD 1, PSA 77.52, QED 0.08
Compound (SMILES): O=C(N[C@@H](CCCCCCSSc1ccccn1)C(=O)OCc1ccc([N+](=O)[O-])cc1)OCc1ccccc1
InChIKey: LPZMLMHRLOMORI-VWLOTQADSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cell nuclear extracts in presence of dithiothreitol by HDAC fluorescent assay
Measurement: IC50 = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 569.71, ALogP 6.72, HBA 9, HBD 1, PSA 120.66, QED 0.07
Compound (SMILES): O=C(N[C@@H](CCCCCCSSc1ccccn1)C(=O)OCc1cccc([N+](=O)[O-])c1)OCc1ccccc1
InChIKey: XOOMCDHIQORXDU-VWLOTQADSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cell nuclear extracts in presence of dithiothreitol by HDAC fluorescent assay
Measurement: IC50 = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 569.71, ALogP 6.72, HBA 9, HBD 1, PSA 120.66, QED 0.07
Compound (SMILES): O=C(N[C@@H](CCCCCCSSc1ccccn1)C(=O)OCc1ccc2ccccc2c1)OCc1ccccc1
InChIKey: NCISJBWLFTVHAQ-LJAQVGFWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cell nuclear extracts in presence of dithiothreitol by HDAC fluorescent assay
Measurement: IC50 = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 574.77, ALogP 7.96, HBA 7, HBD 1, PSA 77.52, QED 0.09
Compound (SMILES): O=C(N[C@@H](CCCCCCSSc1ccccn1)C(=O)OCc1cccc2ccccc12)OCc1ccccc1
InChIKey: TZAABCIWJURFOM-LJAQVGFWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cell nuclear extracts in presence of dithiothreitol by HDAC fluorescent assay
Measurement: IC50 = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 574.77, ALogP 7.96, HBA 7, HBD 1, PSA 77.52, QED 0.09
Compound (SMILES): O=C(N[C@@H](CCCCCCSSc1ccccn1)C(=O)OCc1c2ccccc2cc2ccccc12)OCc1ccccc1
InChIKey: IRTOMYGXXONMNA-XIFFEERXSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cell nuclear extracts in presence of dithiothreitol by HDAC fluorescent assay
Measurement: IC50 = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 624.83, ALogP 9.12, HBA 7, HBD 1, PSA 77.52, QED 0.05
Compound (SMILES): Cn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(C(N)=O)c5)cc4)csc23)cn1
InChIKey: MJMJYGWCNKSGSI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B using 1 mM ATP by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 483.56, ALogP 4.69, HBA 7, HBD 4, PSA 140.95, QED 0.29
Compound (SMILES): CC(C)Cn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)csc23)cn1
InChIKey: IAMWPQBDRXGGEF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B using 1 mM ATP by HTRF assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 500.6, ALogP 6.85, HBA 6, HBD 3, PSA 97.86, QED 0.24
Compound (SMILES): CC(C)CCn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)csc23)cn1
InChIKey: CAQMYVREIKAKFV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B using 1 mM ATP by HTRF assay
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 514.63, ALogP 7.24, HBA 6, HBD 3, PSA 97.86, QED 0.21
Compound (SMILES): CS(=O)(=O)CCn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)csc23)cn1
InChIKey: DYBGLIINTRJUKT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B using 1 mM ATP by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 550.64, ALogP 5.24, HBA 8, HBD 3, PSA 132, QED 0.25
Compound (SMILES): Nc1ncc(-c2cnn(CCN3CCCCC3)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
InChIKey: RQYYSAWYJHRJJK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B using 1 mM ATP by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 555.68, ALogP 6.68, HBA 7, HBD 3, PSA 101.1, QED 0.21
Compound (SMILES): CN1CCC(n2cc(-c3cnc(N)c4c(-c5ccc(NC(=O)Nc6cccc(F)c6)cc5)csc34)cn2)C1=O
InChIKey: QVKHNBHYHIHMIH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B using 1 mM ATP by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 541.61, ALogP 5.6, HBA 7, HBD 3, PSA 118.17, QED 0.27
Compound (SMILES): C[C@@H](O)Cn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)csc23)cn1
InChIKey: XHORJSJFHVABEA-OAHLLOKOSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B using 1 mM ATP by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 502.58, ALogP 5.57, HBA 7, HBD 4, PSA 118.09, QED 0.24
Compound (SMILES): Nc1ncc(-c2cnn(CCCN3CC[C@@H](O)C3)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
InChIKey: OASNOJDJXITQNB-XMMPIXPASA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B using 1 mM ATP by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 571.68, ALogP 5.65, HBA 8, HBD 4, PSA 121.33, QED 0.19
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: PGCWTDKPSMHVRB-LQHZEQFVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Transactivation activity at glucocorticoid receptor in rat H4II-E cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 480.58, ALogP 3.46, HBA 6, HBD 3, PSA 95.58, QED 0.63
Compound (SMILES): C[C@]12Cc3cnn(-c4ccccc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2ccccc2s1
InChIKey: VZJZIOZPNFVHDL-NRXNADSASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Transactivation activity at glucocorticoid receptor in rat H4II-E cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 57.3 nM (pChEMBL 7.239999771118164)
Descriptors: MW 611.83, ALogP 6.73, HBA 8, HBD 2, PSA 88.24, QED 0.24
Compound (SMILES): C[C@]12Cc3cnn(C4CCCCC4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1ccc2ccccc2n1
InChIKey: ZFBSLYPINNXDRW-BKRLQIJFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at human glucocorticoid receptor in cells co-expressing GRE by luciferase reporter gene assay
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 611.85, ALogP 7.18, HBA 7, HBD 2, PSA 88.24, QED 0.3
Compound (SMILES): C[C@]12Cc3cnn(-c4ccccc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1cnc2ccccc2n1
InChIKey: KASJPGYSYMYJSW-ZSXXSPPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Transactivation activity at glucocorticoid receptor in rat H4II-E cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 606.79, ALogP 6.06, HBA 8, HBD 2, PSA 101.13, QED 0.27
Compound (SMILES): C[C@]12Cc3cnn(C4CCCCC4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1cnc2ccccc2n1
InChIKey: SZJYHPOTLGTTKL-ZSXXSPPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at human glucocorticoid receptor in cells co-expressing GRE by luciferase reporter gene assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 612.84, ALogP 6.58, HBA 8, HBD 2, PSA 101.13, QED 0.31
Compound (SMILES): C[C@]12Cc3cnn(-c4ccccc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COc1cnc2ccccc2n1
InChIKey: ZWEGMHMBDONGHD-ZSXXSPPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at human glucocorticoid receptor in cells co-expressing GRE by luciferase reporter gene assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 590.72, ALogP 5.35, HBA 8, HBD 2, PSA 110.36, QED 0.32
Compound (SMILES): Cc1nc(SCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=Cc6c(cnn6C6CCCCC6)C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)sc1C
InChIKey: XOVPRYUTQXRIKG-FVCHITHGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Transactivation activity at glucocorticoid receptor in rat H4II-E cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 595.88, ALogP 6.71, HBA 8, HBD 2, PSA 88.24, QED 0.37
Compound (SMILES): C=CCn1c(SCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=Cc6c(cnn6-c6ccccc6)C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)nc2ccccc21
InChIKey: HFOSVWGMDAANMO-KTZZAVQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Transactivation activity at glucocorticoid receptor in rat H4II-E cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 634.85, ALogP 6.65, HBA 8, HBD 2, PSA 93.17, QED 0.17
Compound (SMILES): c1ccc(-n2cc(-c3ccnc4ccccc34)cn2)cc1
InChIKey: GLJRDKAYQYOCDN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 271.32, ALogP 4.09, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1cnc(-c2ccc(Oc3ccccc3)cc2)o1
InChIKey: KZPIYAKKXGNBLF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 460.56, ALogP 5.94, HBA 6, HBD 1, PSA 75.8, QED 0.35
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1ncc(-c2ccc(Oc3ccccc3)cc2)s1
InChIKey: BYNSUKLYDXXPMP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 476.62, ALogP 6.41, HBA 6, HBD 1, PSA 62.66, QED 0.32
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1cnc(-c2ccc(Oc3ccccc3)cc2)s1
InChIKey: DQVODWYBMLOUOV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 476.62, ALogP 6.41, HBA 6, HBD 1, PSA 62.66, QED 0.32
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1ncc(-c2ccc(OC(C)C)cc2)s1
InChIKey: ISWMRJKYFBBRCA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 442.61, ALogP 5.4, HBA 6, HBD 1, PSA 62.66, QED 0.51
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1ncc(-c2ccc(OC(C)C)c(C)c2)s1
InChIKey: KNHKZZXNDFIVNF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 456.63, ALogP 5.71, HBA 6, HBD 1, PSA 62.66, QED 0.47
Compound (SMILES): CCc1cc(-c2cnc(-c3sc(CN4CC(C(=O)O)C4)cc3CC)s2)ccc1OC(C)C
InChIKey: QXLQHWYZLGVWIT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 470.66, ALogP 5.97, HBA 6, HBD 1, PSA 62.66, QED 0.42