lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2CN(Cc3ccccc3)C(=O)C[C@@H]12
InChIKey: HZERTLNBHOHXEE-PVHODMMVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]pCCK-8 binding to cholecystokinin type B receptor of rat cerebral cortex
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 545.68, ALogP 3.94, HBA 5, HBD 3, PSA 106.77, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=S)C[C@@H]12
InChIKey: OVFVVPNJKQOVDQ-ZNZIZOMTSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]pCCK-8 binding to cholecystokinin type B receptor of rat cerebral cortex
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.74, ALogP 4.91, HBA 5, HBD 3, PSA 106.77, QED 0.35
Compound (SMILES): CO[C@@H]1C[C@H]2[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)CCCN2C(=O)N1Cc1ccccc1
InChIKey: LRFJEKQGCQEJLY-WXIAYYLYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]pCCK-8 binding to cholecystokinin type B receptor of rat cerebral cortex
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.71, ALogP 4.55, HBA 5, HBD 3, PSA 116, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)CC[C@@H]12
InChIKey: IMWMUTIUKLDZRB-PVHODMMVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]pCCK-8 binding to cholecystokinin type B receptor of rat cerebral cortex
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 545.68, ALogP 4.58, HBA 4, HBD 3, PSA 106.77, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=S)N(Cc3ccccc3)C(=O)C[C@@H]12
InChIKey: XCJKSJQOSBEHKV-ZNZIZOMTSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]pCCK-8 binding to cholecystokinin type B receptor of rat cerebral cortex
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.74, ALogP 4.27, HBA 5, HBD 3, PSA 106.77, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=S)N(Cc3ccccc3)C(=O)C[C@H]12
InChIKey: XCJKSJQOSBEHKV-KKUQBAQOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]pCCK-8 binding to cholecystokinin type B receptor of rat cerebral cortex
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.74, ALogP 4.27, HBA 5, HBD 3, PSA 106.77, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@H]12
InChIKey: XMLAYVLIWWLAHY-TZRRMPRUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding affinity by competitive inhibition of the radioligand [3H]pCCK-8 at Cholecystokinin type B receptor from rat cerebral cortex membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.63, ALogP 3.62, HBA 5, HBD 2, PSA 108.05, QED 0.58
Compound (SMILES): CNc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)cc1
InChIKey: CSDUXVHBRBCELM-ZWFUSLOXSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human somatostatin receptor type 2 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 1271.53
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RVVVGJHCYXTVSP-YHNKUTPCSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human somatostatin receptor type 2 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 1095.31
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: AUSJXPHBBAYKTR-HFEZEVQOSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human somatostatin receptor type 2 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1209.42
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]([C@@H](C)c2c[nH]c3ccccc23)NC1=O
InChIKey: NFBDMPAOLWSSQX-CKYWPXPQSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human somatostatin receptor type 2 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 1180.42
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: OKHBWYBPTMVZRR-GXRWHMPXSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human somatostatin receptor type 2 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1166.39
Compound (SMILES): C[C@H](c1c[nH]c2ccccc12)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: YPLMANLAHPOVGA-VGLAWRBQSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human somatostatin receptor type 2 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1093.34
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: VUQNPLGWWWUULY-YHNKUTPCSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human somatostatin receptor type 2 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 1094.33
Compound (SMILES): CNc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)cc1
InChIKey: WYHYHVQLIDRPFA-OFJRXYJISA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human somatostatin receptor type 2 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 1314.56
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: NYSRSUOUMRCIKK-WBRFOHFNSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human somatostatin receptor type 3 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1003.22
Compound (SMILES): CNc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC2=O)cc1
InChIKey: WYHYHVQLIDRPFA-YQXKLVSASA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human somatostatin receptor type 2 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1314.56
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: VKVSHCPBUUOPOM-LNSUGITLSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human somatostatin receptor type 2 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 1252.49
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: INIDHAIJIOSPRG-OPAIHCLNSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human somatostatin receptor type 2 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1300.53
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RFXLLPADCZHIPV-WAUBENIFSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human somatostatin receptor type 2 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1137.36
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: CGKCQZCBEXFSFW-UWQWSZFXSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human somatostatin receptor type 2 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 1257.51
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: CGKCQZCBEXFSFW-UGSZBLCHSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human somatostatin receptor type 2 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1257.51
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LWKOEELVPGZRCE-YQARFWONSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human somatostatin receptor type 2 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 1242.49
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: NYSRSUOUMRCIKK-KANKLUHSSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity towards human Somatostatin receptor type 4 using 125I-[Leu8,DTrp22,Tyr25]SRIF-28 as radioligand
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 1003.22
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)c2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: YPLMANLAHPOVGA-YHFOCHPGSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human somatostatin receptor type 2 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1093.34
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RVVVGJHCYXTVSP-UCZSTRFDSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human somatostatin receptor type 2 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1095.31
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: VUQNPLGWWWUULY-UCZSTRFDSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human somatostatin receptor type 2 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1094.33
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RFXLLPADCZHIPV-AXYQAXQOSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human somatostatin receptor type 2 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1137.36
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)N(C)[C@H](C(=O)c2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: XZKUZAYGGPSGDH-KMPAIWONSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human Somatostatin receptor type 2 using 125I-[Leu8,DTrp22,Tyr25]SRIF-28 as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1122.34
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)N(C)[C@H](C(=O)c2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: XZKUZAYGGPSGDH-METRNWSESA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human Somatostatin receptor type 2 using 125I-[Leu8,DTrp22,Tyr25]SRIF-28 as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1122.34
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: AIPNJSQOAXBDQI-CCSMFSCPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human somatostatin receptor type 2 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1153.35
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: AIPNJSQOAXBDQI-DRIVTIDUSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human somatostatin receptor type 2 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1153.35
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: SULRHXPTGZFSNS-PWVYSUFZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human somatostatin receptor type 2 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1110.33
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: NMRRBNKBWQUUMO-GQTCWKNHSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human Somatostatin receptor type 2 using 125I-[Leu8,DTrp22,Tyr25]SRIF-28 as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 927.12, ALogP -1.3, HBA 13, HBD 12, PSA 329.06, QED 0.08
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)N(C)[C@@H](C(=O)c2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: XZKUZAYGGPSGDH-FLTYYBIWSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human Somatostatin receptor type 2 using 125I-[Leu8,DTrp22,Tyr25]SRIF-28 as radioligand
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 1122.34
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)c2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: JBYIEFFUTRVYHS-WYIRAHRFSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human somatostatin receptor type 2 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 1256.52
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: OKHBWYBPTMVZRR-UVRUNXMHSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human somatostatin receptor type 2 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1166.39
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: PINPTEGBOBLHFX-WAUBENIFSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human somatostatin receptor type 2 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1138.34
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: UCNKQLMKTJDSDK-YHNKUTPCSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human somatostatin receptor type 2 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 1095.31
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: UCNKQLMKTJDSDK-UCZSTRFDSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human somatostatin receptor type 2 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 1095.31
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: NMRRBNKBWQUUMO-KZGZDLGCSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human Somatostatin receptor type 2 using 125I-[Leu8,DTrp22,Tyr25]SRIF-28 as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 927.12, ALogP -1.3, HBA 13, HBD 12, PSA 329.06, QED 0.08
Compound (SMILES): N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(C3)C1)C2
InChIKey: CNEBXOWFQASQAR-FTDXYOEWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory concentration against Cytochrome 450 3A4
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 299.42, ALogP 2.04, HBA 3, HBD 1, PSA 70.12, QED 0.85
Compound (SMILES): N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(O)(CC(O)(C3)C1)C2
InChIKey: GAWUJFVQGSLSSZ-SZRCHTAPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition constant against human Dipeptidyl peptidase IV
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 331.42, ALogP 0.27, HBA 5, HBD 3, PSA 110.58, QED 0.67
Compound (SMILES): C[C@H](/C=C/C[C@H](O)C12CC3CC(CC(C3)C1)C2)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIKey: KBVMGHAMQVTDRZ-JSWOFTHJSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of transactivation of human VDR in COS7 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 508.79, ALogP 7.12, HBA 3, HBD 3, PSA 60.69, QED 0.33
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2nc(N)nc(O)c21
InChIKey: FHHZHGZBHYYWTG-INFSMZHSSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eukaryotic initiation factor 4E in micrococcal nuclease-pretreated rabbit reticulocyte lysate assessed as inhibition of m7,3'-O-GpppG-capped 5'UTRbetaglob-LUC mRNA translation by luciferase-based luminometry
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 802.44, ALogP -4.77, HBA 24, HBD 10, PSA 421.46, QED 0.05
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](CO[P@@](=O)(S)OP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2nc(N)nc(O)c21
InChIKey: ZOGKCMJMDRGRLC-HXIQMPFTSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eukaryotic initiation factor 4E in micrococcal nuclease-pretreated rabbit reticulocyte lysate assessed as inhibition of m7,3'-O-GpppG-capped 5'UTRbetaglob-LUC mRNA translation treated 60 mins before mRNA addition by luciferase-based luminometry
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 818.51, ALogP -3.83, HBA 24, HBD 10, PSA 401.23, QED 0.04
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](CO[P@](=O)(S)OP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2nc(N)nc(O)c21
InChIKey: ZOGKCMJMDRGRLC-MDWXPYCMSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eukaryotic initiation factor 4E in micrococcal nuclease-pretreated rabbit reticulocyte lysate assessed as inhibition of m7,3'-O-GpppG-capped 5'UTRbetaglob-LUC mRNA translation treated 60 mins before mRNA addition by luciferase-based luminometry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 818.51, ALogP -3.83, HBA 24, HBD 10, PSA 401.23, QED 0.04
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](CO[P@](=O)(S)OP(=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)nc(O)c21
InChIKey: OTIKKVINVWNBOQ-FGPCVGTKSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eukaryotic initiation factor 4E in micrococcal nuclease-pretreated rabbit reticulocyte lysate assessed as inhibition of m7,3'-O-GpppG-capped 5'UTRbetaglob-LUC mRNA translation treated 60 mins before mRNA addition by luciferase-based luminometry
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 553.28, ALogP -2.19, HBA 15, HBD 7, PSA 272.95, QED 0.1
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)[n+](Cc4ccccc4[N+](=O)[O-])cnc32)[C@H](O)[C@@H]1[O-]
InChIKey: QXVSMOKQJWZCHJ-QCUYGVNKSA-O
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for recombinant rat A3-adenosine receptor by the displacement of specific [125I]APNEA or [125I]-N6-(4-amino-3-iodobenzyl)-adenosine-5'-N-methyluronamide
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 443.42, ALogP -1.62, HBA 10, HBD 3, PSA 185.37, QED 0.23
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)[n+](Cc4ccc([N+](=O)[O-])cc4)cnc32)[C@H]([O-])[C@@H]1O
InChIKey: VVGNVEMXPYZOKP-QCUYGVNKSA-O
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for recombinant rat A3-adenosine receptor by the displacement of specific [125I]APNEA or [125I]-N6-(4-amino-3-iodobenzyl)-adenosine-5'-N-methyluronamide
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 443.42, ALogP -1.62, HBA 10, HBD 3, PSA 185.37, QED 0.23
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NN(C(=O)N(C)C(=O)c2ccccc2)[C@@H](O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SQPLVZLTUHGUDH-SMKJQIFISA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human Somatostatin receptor type 2 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1153.35
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C
InChIKey: PGDGNBSJKAXWJD-MCEBTLFFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Affinity of compound on binding of [3H]pCCK-8 to the cholecystokinin type A receptor in guinea pig pancreatic membrane
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 683.81, ALogP 3.14, HBA 7, HBD 5, PSA 183.92, QED 0.12
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccccc1)[C@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C
InChIKey: PGDGNBSJKAXWJD-BNAYGLTLSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Affinity of compound on binding of [3H]pCCK-8 to the cholecystokinin type A receptor in guinea pig pancreatic membrane
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 683.81, ALogP 3.14, HBA 7, HBD 5, PSA 183.92, QED 0.12
Compound (SMILES): CC(C)(C)OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1cccc2ccccc12
InChIKey: CUHNWXRRMCOEJY-OZFLXDGESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [3H]-pCCK-8 from cholecystokinin-A receptor in guinea pig pancreatic membrane
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 719.84, ALogP 3.95, HBA 7, HBD 6, PSA 192.71, QED 0.09
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cccc2ccccc12)NC)C(=O)N(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C
InChIKey: KWOCCDVTVNQPQV-CUPIEXAXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [3H]-pCCK-8 from cholecystokinin-A receptor in guinea pig pancreatic membrane
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 713.88, ALogP 4.5, HBA 7, HBD 5, PSA 169.93, QED 0.1
Compound (SMILES): CN(C(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1cccc2ccccc12)C1CCCCC1)[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C
InChIKey: ICBSLRBDLBJZIM-OMPCMIHXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Affinity of compound on binding of [3H]pCCK-8 to the cholecystokinin type A receptor in guinea pig pancreatic membrane
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 725.89, ALogP 4.63, HBA 7, HBD 5, PSA 183.92, QED 0.12
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1cccc2ccccc12)C(=O)N(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C
InChIKey: AKMAQRSSWLEOTI-BBXFGWPUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [3H]-pCCK-8 from cholecystokinin-A receptor in guinea pig pancreatic membrane
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 699.85, ALogP 4.24, HBA 7, HBD 5, PSA 183.92, QED 0.11
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)C(=O)N(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C
InChIKey: YZUCLCUYWDVLAW-BBXFGWPUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [3H]-pCCK-8 from cholecystokinin-A receptor in guinea pig pancreatic membrane
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 699.85, ALogP 4.24, HBA 7, HBD 5, PSA 183.92, QED 0.11
Compound (SMILES): CC(C)(C)OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1cccc2ccccc12)c1ccccc1
InChIKey: PYIPDZOZLYKKNB-GCWKJIDRSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [3H]-pCCK-8 from cholecystokinin-A receptor in guinea pig pancreatic membrane
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 705.81, ALogP 4.08, HBA 7, HBD 6, PSA 192.71, QED 0.09
Compound (SMILES): CN(C)[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C)C1CCCCC1
InChIKey: NFRHCOHBCJBNDS-SZHYKVQFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [3H]-pCCK-8 from cholecystokinin-A receptor in guinea pig pancreatic membrane
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 739.91, ALogP 4.89, HBA 7, HBD 5, PSA 169.93, QED 0.11
Compound (SMILES): CN(C)[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C)c1ccccc1
InChIKey: HQWFKIKZWCAFFU-SZHYKVQFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [3H]-pCCK-8 from cholecystokinin-A receptor in guinea pig pancreatic membrane
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 733.87, ALogP 4.68, HBA 7, HBD 5, PSA 169.93, QED 0.1
Compound (SMILES): CC(C)(C)OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1cccc2ccccc12)C1CCCCC1
InChIKey: MKFBVLVDUXJZLK-GCWKJIDRSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [3H]-pCCK-8 from cholecystokinin-A receptor in guinea pig pancreatic membrane
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 711.86, ALogP 4.28, HBA 7, HBD 6, PSA 192.71, QED 0.1
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cccc2ccccc12)N(C)C)C(=O)N(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C
InChIKey: JXEXTQCXQJHWAX-BBACVFHCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [3H]-pCCK-8 from cholecystokinin-A receptor in guinea pig pancreatic membrane
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 727.9, ALogP 4.84, HBA 7, HBD 4, PSA 161.14, QED 0.11
Compound (SMILES): CN(C(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1cccc2ccccc12)c1ccccc1)[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C
InChIKey: VCCUXXJETKGDOG-OMPCMIHXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [3H]-pCCK-8 from cholecystokinin-A receptor in guinea pig pancreatic membrane
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 719.84, ALogP 4.42, HBA 7, HBD 5, PSA 183.92, QED 0.1
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1cccc2ccccc12)[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C
InChIKey: KGDWORXKGDLQGS-ZYXDSXQBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [3H]-pCCK-8 from cholecystokinin-A receptor in guinea pig pancreatic membrane
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 733.87, ALogP 4.29, HBA 7, HBD 5, PSA 183.92, QED 0.1
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1cccc2ccccc12)C(=O)N(C)[C@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C
InChIKey: AKMAQRSSWLEOTI-DMBLRCPMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [3H]-pCCK-8 from cholecystokinin-A receptor in guinea pig pancreatic membrane
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 699.85, ALogP 4.24, HBA 7, HBD 5, PSA 183.92, QED 0.11
Compound (SMILES): CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)cc1
InChIKey: QEFJYMFUMVHTBR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 554.65, ALogP 3.4, HBA 7, HBD 2, PSA 138.05, QED 0.36
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])c3[nH]o[n+](=O)c23)CC1
InChIKey: FBQUXOFULXCNLB-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 280.26, ALogP 0.34, HBA 6, HBD 1, PSA 101.52, QED 0.63
Compound (SMILES): CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccc(N(CC)Cc3cccc(S(=O)(=O)[O-])c3)cc2)cc1
InChIKey: BTWMAWYAYFSBNC-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 739.96, ALogP 7.31, HBA 7, HBD 1, PSA 121.06, QED 0.11
Compound (SMILES): NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@@H](c4ccccc4)S(=O)(=O)O)[C@H]3SC2)cc1
InChIKey: SYLKGLMBLAAGSC-QLVMHMETSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of phosphatase activity of SHP2 (unknown origin) using pNPP as a substrate after 10 mins by spectrophotometer analysis
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 532.56, ALogP -1.89, HBA 8, HBD 3, PSA 190.88, QED 0.2
Compound (SMILES): O=C(c1[nH]o[n+](=O)c1C(=O)c1csc2ccccc12)c1csc2ccccc12
InChIKey: VGVCAZDGILAXDP-UHFFFAOYSA-O
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 407.45, ALogP 4.41, HBA 6, HBD 1, PSA 86.04, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@@H](CO[C@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)N[C@@H](CCC(=O)O)C(=O)NC
InChIKey: AMQIBXWOWKDTLX-FFHMELRBSA-N
Target: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibition of Selectin L binding
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 828.19, ALogP 7.21, HBA 9, HBD 7, PSA 203.75, QED 0.03
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: WASLGBPOQJKRMS-VKYFEGHPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards cloned human somatostatin 2 (hsst) receptor
Measurement: IC50 = 82.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 1192.48
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@H](CO[C@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)N[C@@H](CCC(=O)O)C(=O)NC
InChIKey: AMQIBXWOWKDTLX-RIZGBDIVSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of Selectin P binding
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 828.19, ALogP 7.21, HBA 9, HBD 7, PSA 203.75, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@H](CO[C@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)N[C@H](CCC(=O)O)C(=O)NC
InChIKey: AMQIBXWOWKDTLX-KVDXQVJDSA-N
Target: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibition of Selectin L binding
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 828.19, ALogP 7.21, HBA 9, HBD 7, PSA 203.75, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@@H](CO[C@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)N[C@H](CCC(=O)O)C(=O)NC
InChIKey: AMQIBXWOWKDTLX-DAYNMPNUSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of Selectin P binding
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 828.19, ALogP 7.21, HBA 9, HBD 7, PSA 203.75, QED 0.03
Compound (SMILES): C[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIKey: AHYHTSYNOHNUSH-UJCHZGTJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as synthetic substrate.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 402.49, ALogP 2.29, HBA 4, HBD 3, PSA 106.94, QED 0.62
Compound (SMILES): CCCC[C@H]1N[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: ZSNFEMNRWFDMNU-JDDHQFAOSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal maltase using disaccharide
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 219.28, ALogP -1.41, HBA 5, HBD 5, PSA 92.95, QED 0.4
Compound (SMILES): C[C@@H]1O[C@H]([C@H]2CCCN2C)C[S@+]1[O-]
InChIKey: FXAMBWMILDAFOW-SKNMHBRKSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to cloned human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 203.31, ALogP 0.57, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): C[C@H]1O[C@@H]([C@H]2CCCN2C)C[S@@+]1[O-]
InChIKey: FXAMBWMILDAFOW-XHGVETGHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to cloned human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 203.31, ALogP 0.57, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): C[C@@H]1O[C@H]([C@@H]2CCCN2C)C[S@+]1[O-]
InChIKey: FXAMBWMILDAFOW-LWIGBJQBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to cloned human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 203.31, ALogP 0.57, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): O=C(CCl)N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: KYUJZNBOUYNSAF-VDUCJHRSSA-N
Target: Glycogen phosphorylase, brain form (SINGLE PROTEIN), Homo sapiens
UniProt: P11216
Assay: Inhibitory activity against Pig Skeletal Glycogen Phosphorylase b
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 255.65, ALogP -2.86, HBA 6, HBD 5, PSA 119.25, QED 0.35
Compound (SMILES): CCCC(=O)N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XOHMAPSXUCVOKP-HOQQJHGQSA-N
Target: Glycogen phosphorylase, brain form (SINGLE PROTEIN), Homo sapiens
UniProt: P11216
Assay: Inhibitory activity against Pig Skeletal Glycogen Phosphorylase b
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 249.26, ALogP -2.3, HBA 6, HBD 5, PSA 119.25, QED 0.38
Compound (SMILES): O=C(N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1
InChIKey: SPYSOSUFGSNSMY-HMUNZLOLSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 283.28, ALogP -1.78, HBA 6, HBD 5, PSA 119.25, QED 0.45
Compound (SMILES): CCC(=O)N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: VZKGVACXVPMLDD-GXHGQEQLSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 235.24, ALogP -2.69, HBA 6, HBD 5, PSA 119.25, QED 0.36
Compound (SMILES): CC(=O)N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: IBONACLSSOLHFU-CBQIKETKSA-N
Target: Glycogen phosphorylase, brain form (SINGLE PROTEIN), Homo sapiens
UniProt: P11216
Assay: Inhibition of rabbit glycogen phosphorylase B enzyme
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 221.21, ALogP -3.08, HBA 6, HBD 5, PSA 119.25, QED 0.34
Compound (SMILES): O=C1NC(=O)[C@@]2(N1)O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O
InChIKey: QRXBDPYWCAAAAI-AZDHXYLBSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09811
Assay: Inhibitor constant was measured against Liver phosphorylase a in rat
Measurement: Ki = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 248.19, ALogP -4, HBA 7, HBD 6, PSA 148.35, QED 0.26
Compound (SMILES): O=C1CNC(=O)[C@@]2(N1)O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O
InChIKey: BUENWPZCHAHNFK-UGPPFEIVSA-N
Target: Glycogen phosphorylase, brain form (SINGLE PROTEIN), Homo sapiens
UniProt: P11216
Assay: Inhibitory activity against Pig Skeletal Glycogen Phosphorylase b
Measurement: Ki = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 262.22, ALogP -4.6, HBA 7, HBD 6, PSA 148.35, QED 0.28
Compound (SMILES): CC1(C)CCc2cc(CCC(=O)c3c(O)cc4c(c3O)CCC(C)(C)O4)ccc2O1
InChIKey: ROJMZFPQONDKBB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-AMC as substrate by spectrofluorimetry
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 410.51, ALogP 5.12, HBA 5, HBD 2, PSA 75.99, QED 0.68
Compound (SMILES): CC(C)=CCc1cc(CCC(=O)c2c(O)cc3c(c2O)CCC(C)(C)O3)ccc1O
InChIKey: TWJXTJFWKWMZRY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-AMC as substrate by spectrofluorimetry
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 410.51, ALogP 5.23, HBA 5, HBD 3, PSA 86.99, QED 0.45
Compound (SMILES): CC1(C)CCc2c(cc(O)c(C(=O)CCc3ccc4c(c3)CC3C(C)(C)CCCC3(C)O4)c2O)O1
InChIKey: LXENIAJSEGRGSH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-AMC as substrate by spectrofluorimetry
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 478.63, ALogP 6.54, HBA 5, HBD 2, PSA 75.99, QED 0.49
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N3CCc4cc(OC)c(OC)cc4C3)o2)cc1
InChIKey: KXTAZAIAWNTXFO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human MCF7/ADR cells assessed as reversal fold by measuring reduction in doxorubicin IC50 at 5 uM incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 393.44, ALogP 4.17, HBA 5, HBD 0, PSA 61.14, QED 0.65
Compound (SMILES): COc1ccc(-c2ccc(CC(=O)N3CCc4cc(OC)c(OC)cc4C3)cc2)cc1
InChIKey: ODESZRGYPOLTSA-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) over-expressed in MDCK cells assessed as calcein accumulation incubated for 30 mins prior to Calcein-AM addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 417.51, ALogP 4.51, HBA 4, HBD 0, PSA 48, QED 0.59
Compound (SMILES): COc1cccc(-c2ccccc2CCN2CCc3cc(OC)c(OC)cc3C2)c1
InChIKey: PTJBFESVNARXKM-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) over-expressed in MDCK cells assessed as calcein accumulation incubated for 30 mins prior to Calcein-AM addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 403.52, ALogP 4.98, HBA 4, HBD 0, PSA 30.93, QED 0.56
Compound (SMILES): CC(C)[C@H]1NC(=O)C[C@@H](/C=C/CCCC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O
InChIKey: KWLVGJYXNSCHHF-AWCGJXPCSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using [Ac-Leu-Gly-Lys(Ac)-AMC substrate incubated for 15 to 30 mins
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 500.6, ALogP 1.06, HBA 5, HBD 5, PSA 153.7, QED 0.27
Compound (SMILES): CC(C)[C@H]1NC(=O)C[C@@H](/C=C/CCCC(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O
InChIKey: DRLMPIHCCUWIRH-FFUPDSBSSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using [Ac-Leu-Gly-Lys(Ac)-AMC substrate incubated for 15 to 30 mins
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 516.6, ALogP 0.76, HBA 6, HBD 6, PSA 173.93, QED 0.22
Compound (SMILES): CC(C)[C@H]1NC(=O)C[C@@H](/C=C/CCCC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC1=O
InChIKey: VFDNTTKLINPKEY-DDUFZYCJSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using [Ac-Leu-Gly-Lys(Ac)-AMC substrate incubated for 15 to 30 mins
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 539.63, ALogP 1.54, HBA 5, HBD 6, PSA 169.49, QED 0.22
Compound (SMILES): CC(C)[C@H]1NC(=O)C[C@@H](CCCCCC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O
InChIKey: FAKSCBRSXMZOTN-ZDXOVATRSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using [Ac-Leu-Gly-Lys(Ac)-AMC substrate incubated for 15 to 30 mins
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 502.61, ALogP 1.28, HBA 5, HBD 5, PSA 153.7, QED 0.32
Compound (SMILES): CC(C)[C@H]1NC(=O)C[C@@H](CCCCCC(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O
InChIKey: RCRSEKSQGVVJRH-VPTAFFCTSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using [Ac-Leu-Gly-Lys(Ac)-AMC substrate incubated for 15 to 30 mins
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 518.61, ALogP 0.99, HBA 6, HBD 6, PSA 173.93, QED 0.26
Compound (SMILES): CC(C)[C@H]1NC(=O)C[C@@H](CCCCCC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC1=O
InChIKey: FGWZXBSDSMPSEI-VNRYTLISSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using [Ac-Leu-Gly-Lys(Ac)-AMC substrate incubated for 15 to 30 mins
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 541.65, ALogP 1.76, HBA 5, HBD 6, PSA 169.49, QED 0.26