lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]3CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]([C@@H](C)O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc2ccccc2)C(=O)N3)cc1
InChIKey: AZFKTTJVIZFLRY-ASJVOSTASA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1639.97
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]3CCC(=O)NCCCCC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]([C@@H](C)O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc2ccccc2)C(=O)N3)cc1
InChIKey: SKQQWRPUCKYOIL-XZZZABECSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1654
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]3CCC(=O)NCCCCCC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]([C@@H](C)O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc2ccccc2)C(=O)N3)cc1
InChIKey: PWNGKIWHLMJETN-SPQXFIHJSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1668.02
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]3CCC(=O)NCCCCC[C@@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]([C@@H](C)O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc2ccccc2)C(=O)N3)cc1
InChIKey: SKQQWRPUCKYOIL-UDEUPXJUSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1654
Compound (SMILES): CC(C)NCc1ccc(C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)CSSC[C@@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N2C)cc1
InChIKey: UJXURZZWDWWNQY-SKAXSEQXSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1526.85
Compound (SMILES): CC(C)NCc1ccc(C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)CSSC[C@@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N2C)cc1
InChIKey: OATMODBETHSZLY-SKAXSEQXSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1525.86
Compound (SMILES): CC(C)NCc1ccc(C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)CSSC[C@@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N2C)cc1
InChIKey: UTASAEBFJXWNHX-PIBSBZCFSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1662.02
Compound (SMILES): CC(C)NCc1ccc(C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)CSSC[C@@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3I)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N2C)cc1
InChIKey: HKIXDPXJPVAXKF-RYMNBGASSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1787.91
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=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](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC1=O
InChIKey: NIVBKEGMFSFLSD-KGVPGVLISA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 3
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1411.67
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: FJRAPOZDHJLSPN-HXVVHKOFSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1501.8
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)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)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCCCN)NC1=O
InChIKey: GGYTXJNZMFRSLX-OKOIUDDXSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst3 receptor by autoradiography
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 3148.61
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]3CCC(=O)NCC(=O)NCC[C@@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]([C@@H](C)O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc2ccccc2)C(=O)N3)cc1
InChIKey: QKJDZGUFYJTMOP-LSWMUOJJSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1668.97
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]3CCC(=O)NCCC(=O)NCC[C@@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]([C@@H](C)O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc2ccccc2)C(=O)N3)cc1
InChIKey: QSRRQONAYCNCIL-ZGZOBHMWSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1682.99
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: JTMKSCGHKLQEGA-UOSRQNHJSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1555.85
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: JTMKSCGHKLQEGA-AULSRDGRSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 3
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 1555.85
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)cc3I)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: ZHTQHERQPPHQPE-UJGSWJOCSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 3
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 1681.74
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)cc3I)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: HRXRBQBXRUWBLT-JLUOHSKXSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 3
Measurement: IC50 = 953 nM (pChEMBL 6.019999980926514)
Descriptors: MW 1680.76
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)O)NC(=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](CC(N)=O)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC1=O
InChIKey: AQDRYTXOCJPYQG-WJYXJFIFSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 3
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1294.53
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)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)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCCCN)NC1=O
InChIKey: ZIHRAPFYJSDXSV-BVGUNDCQSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 3
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 1523.81
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: SYHQUPOPQRNSKD-ZDFJKKNGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 3
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1485.8
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: VQFBJGSUDSOXIC-MKQNODHSSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1496.82
Compound (SMILES): CN[C@@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(CNC(C)C)cc2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCCCN)NC1=O
InChIKey: ZXYYWYGCHOCUCC-TWURSWGVSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1510.85
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]3CCC(=O)NCCC(=O)NCCC[C@@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]([C@@H](C)O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc2ccccc2)C(=O)N3)cc1
InChIKey: VOQCSJWRURFRIS-SFYPIHDGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1697.02
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]3CCC(=O)NCCCC(=O)NCCC[C@@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]([C@@H](C)O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc2ccccc2)C(=O)N3)cc1
InChIKey: AVDUOJCECDGHAO-LMPAMSSKSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1711.05
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]3CCC(=O)NCCC(=O)NCCCC[C@@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]([C@@H](C)O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc2ccccc2)C(=O)N3)cc1
InChIKey: FENJBJWFNUPCDK-LMPAMSSKSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1711.05
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]3CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]([C@@H](C)O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2I)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc2ccccc2)C(=O)N3)cc1
InChIKey: BJZQILMOQDPOKF-DRYBDKRHSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1765.86
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]3CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H]([C@@H](C)O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)CSSC[C@@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc2ccccc2)C(=O)N3)cc1
InChIKey: JPRJODADLHEVFR-PVDHJUCESA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1491.81
Compound (SMILES): CC(C)NCc1ccc(C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H]3CCCCNC(=O)CC[C@@H](NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC3=O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N2C)cc1
InChIKey: XCGUUDGSLCUXPZ-ODFLXRCSSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1505.83
Compound (SMILES): O=c1cc(-c2cccc(F)c2)oc2c1ccc1ccccc12
InChIKey: PJCRQJRMDLDKLR-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 35 mins by fluorometry
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 290.29, ALogP 4.75, HBA 2, HBD 0, PSA 30.21, QED 0.47
Compound (SMILES): O=c1cc(-c2ccc(F)cc2)oc2c1ccc1ccccc12
InChIKey: JAMZATGDOYWHQS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 50 mins by fluorometry
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 290.29, ALogP 4.75, HBA 2, HBD 0, PSA 30.21, QED 0.47
Compound (SMILES): O=c1cc(-c2cccc([N+](=O)[O-])c2)oc2c1ccc1ccccc12
InChIKey: ILQARUHJCJMWHR-UHFFFAOYSA-N
Target: Carboxylic ester hydrolase (SINGLE PROTEIN), Sus scrofa
UniProt: A0A286ZKB1
Assay: Inhibition of porcine cholesterol esterase using para-nitrophenyl butyrate as substrate after 5 mins in presence of sodium taurocholate by spectrophotometric method
Measurement: IC50 = 25.14 nM (pChEMBL 7.599999904632568)
Descriptors: MW 317.3, ALogP 4.52, HBA 4, HBD 0, PSA 73.35, QED 0.31
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1cccc(O)c1
InChIKey: AAMBYTNNYPRBFK-UVTDQMKNSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 390.51, ALogP 3.68, HBA 6, HBD 2, PSA 69.64, QED 0.6
Compound (SMILES): O=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2c1ccc1ccccc12
InChIKey: CZHZLRYJEQSRDM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 5 mins followed by substrate addition by UV-visible spectrophotometry
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 317.3, ALogP 4.52, HBA 4, HBD 0, PSA 73.35, QED 0.31
Compound (SMILES): O=c1cc(N2CCOCC2)nc2c3ccccc3ccn12
InChIKey: BVRDQVRQVGRNHG-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase using rabbit polyclonal antisera; No inhibition observed at 100 uM
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.31, ALogP 1.68, HBA 5, HBD 0, PSA 46.84, QED 0.64
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2c1ccc1ccccc12
InChIKey: ATYSZLHAEGYNES-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 50 mins by fluorometry
Measurement: IC50 = 113.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 306.75, ALogP 5.27, HBA 2, HBD 0, PSA 30.21, QED 0.45
Compound (SMILES): O=c1cc(-c2cccc(Cl)c2)oc2c1ccc1ccccc12
InChIKey: GTBLQVSIEGDPPV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 50 mins by fluorometry
Measurement: IC50 = 73.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 306.75, ALogP 5.27, HBA 2, HBD 0, PSA 30.21, QED 0.45
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)oc2c1ccc1ccccc12
InChIKey: PRPWNWMQYBSZAV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 50 mins by fluorometry
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 306.75, ALogP 5.27, HBA 2, HBD 0, PSA 30.21, QED 0.45
Compound (SMILES): O=c1cc(-c2ccccc2F)oc2c1ccc1ccccc12
InChIKey: PBCBXDLSTLVGDE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 50 mins by fluorometry
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 290.29, ALogP 4.75, HBA 2, HBD 0, PSA 30.21, QED 0.47
Compound (SMILES): CC1CN(c2cc(=O)c3ccc4ccccc4c3o2)CCO1
InChIKey: RFWCIJWQGHFULK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR kinase using rabbit polyclonal antisera; No inhibition observed at 100 uM
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.34, ALogP 3.17, HBA 4, HBD 0, PSA 42.68, QED 0.65
Compound (SMILES): O=c1cc(-c2cccnc2)oc2c1ccc1ccccc12
InChIKey: RURRJHXFMININK-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 15 mins by fluorometry
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 273.29, ALogP 4.01, HBA 3, HBD 0, PSA 43.1, QED 0.49
Compound (SMILES): O=c1cc(-c2ccncc2)oc2c1ccc1ccccc12
InChIKey: LZCOBWKVDSSOBB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 273.29, ALogP 4.01, HBA 3, HBD 0, PSA 43.1, QED 0.49
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(C(=O)O)c3)C2=O)cc1
InChIKey: KVETYKHCSWJCBQ-PDGQHHTCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 456.55, ALogP 4.01, HBA 6, HBD 2, PSA 95.94, QED 0.46
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: MQFPIRFODWNQIO-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against hepatitis C virus polymerase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 411.48, ALogP 3.31, HBA 6, HBD 2, PSA 100.76, QED 0.69
Compound (SMILES): CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(F)cc3Cl)cc2O1
InChIKey: HRLIFFYSYMIPQF-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPARgamma
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 408.85, ALogP 4.89, HBA 4, HBD 1, PSA 64.99, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)o1
InChIKey: OJNUJVDZJSIQQK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 261.23, ALogP 2.24, HBA 4, HBD 3, PSA 99.77, QED 0.74
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(C(=O)O)c3)C2=O)cc1
InChIKey: MQSLIGKXNJPGNP-BOPFTXTBSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 442.52, ALogP 3.62, HBA 6, HBD 2, PSA 95.94, QED 0.5
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(O)c3)C2=O)cc1OC
InChIKey: OCMSFQVPDKBEHT-WQRHYEAKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 444.53, ALogP 3.64, HBA 7, HBD 2, PSA 88.1, QED 0.5
Compound (SMILES): O=C(O)c1cc(-c2ccc(C=C3C(=O)c4ccccc4C3=O)o2)ccc1O
InChIKey: MIMODCWGTPVIBH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.32, ALogP 3.81, HBA 5, HBD 2, PSA 104.81, QED 0.54
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(N)=O
InChIKey: BXSSCSKCOFKPOK-ARGVQFGUSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Inhibition of bombesin subtype 3 receptor expressed in human lung carcinoids
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1133.32
Compound (SMILES): COc1cc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc(OC)c1OC
InChIKey: QFFNDHIYOFNZKI-LDADJPATSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 6909 nM (pChEMBL 5.159999847412109)
Descriptors: MW 502.57, ALogP 3.64, HBA 8, HBD 2, PSA 114.4, QED 0.39
Compound (SMILES): CCCC(=O)c1cc2c(c(O)c1C)C(=O)C(=O)c1c(O)cccc1-2
InChIKey: YJQYHFMKGAVKDP-UHFFFAOYSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P15884
Assay: Inhibition of human GST tagged Tcf4/beta catenin interaction after 2 hrs using fluorescent AP Attophos substrate by ELISA analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 324.33, ALogP 3.44, HBA 5, HBD 2, PSA 91.67, QED 0.67
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)COCC(=O)Nc1ccc(CC(CNCCN)CNCCN)cc1)C(C)C)C(N)=O
InChIKey: IKKYIPCELZIPRY-RNXDXMLZSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Inhibition of bombesin subtype 3 receptor expressed in human lung carcinoids
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 1303.6
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)COCC(=O)Nc1ccc(CC(CNCCN)CNCCN)cc1)C(C)C)C(N)=O
InChIKey: XDFRCEDKCPCBTG-KGOWMPLXSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Inhibition of bombesin subtype 3 receptor expressed in human lung carcinoids
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1285.56
Compound (SMILES): O=C(NCc1ccccc1Cl)Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1
InChIKey: COWNEZLXLGOWIV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of replication of HCV 1b BK RNA in Huh7 cells
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 420.83, ALogP 3.29, HBA 7, HBD 5, PSA 144.67, QED 0.43
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1cccc(C(=O)O)c1
InChIKey: IITYTQXOHMKKQJ-UVTDQMKNSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 418.52, ALogP 3.68, HBA 6, HBD 2, PSA 86.71, QED 0.55
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(C(=O)N4CCC(O)CC4)ccc3-c3ccc(Cl)cc3)cc1F)n2C1CCCCC1
InChIKey: GVEQGAVYRVXEKL-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 682.19, ALogP 8.54, HBA 6, HBD 2, PSA 104.89, QED 0.17
Compound (SMILES): O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)CNC(CO)C2
InChIKey: YTBGBMPLINFTBQ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of human PNMT K57A mutant
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 352.84, ALogP 2.15, HBA 4, HBD 3, PSA 78.43, QED 0.79
Compound (SMILES): Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1ccc(O)c(C(=O)O)c1
InChIKey: ITNJMCQEWMWZLB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.35, ALogP 2.92, HBA 5, HBD 2, PSA 92.42, QED 0.77
Compound (SMILES): CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C(F)(F)F)cc3Cl)cc2O1
InChIKey: CLJITGDKQYRMGK-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPARgamma
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 458.86, ALogP 5.77, HBA 4, HBD 1, PSA 64.99, QED 0.51
Compound (SMILES): CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(Cl)cc3Cl)cc2O1
InChIKey: XQGNTLIKFAMDPP-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPARgamma
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 425.31, ALogP 5.4, HBA 4, HBD 1, PSA 64.99, QED 0.57
Compound (SMILES): Brc1c(Br)c(Br)c2[nH]nnc2c1Br
InChIKey: OMZYUVOATZSGJY-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibitory constant against Zea mays CK2alpha
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 434.71, ALogP 4.01, HBA 2, HBD 1, PSA 41.57, QED 0.5
Compound (SMILES): N[C@@H](CC(=O)N1CCNC[C@H]1Cc1ccccc1)Cc1ccccc1F
InChIKey: JCRFZKKDIWRAQQ-RTBURBONSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of amino peptidase P
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.46, ALogP 2.13, HBA 3, HBD 2, PSA 58.36, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)NCCCC(=O)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: WPRTUYQAOVQLSK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 530.59, ALogP 4.22, HBA 10, HBD 2, PSA 141.47, QED 0.27
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)CCCNC(=O)OC(C)(C)C)n3nc(-c4ccco4)nc23)n1
InChIKey: KPOHELAVENUFLP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 496.57, ALogP 4.02, HBA 10, HBD 2, PSA 141.47, QED 0.33
Compound (SMILES): Ic1cncc(C2CC3CCC2N3)c1
InChIKey: IVUVTGPUTWVVQB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 in rat cerebral cortex
Measurement: Ki = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 300.14, ALogP 2.29, HBA 2, HBD 1, PSA 24.92, QED 0.81
Compound (SMILES): COc1cc(/C=C/c2cccc(O)c2)cc(OC)c1
InChIKey: KEOJBLYDMOASAY-VOTSOKGWSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Antiproliferative activity against human K562 cell line expressing Bcr-Abl
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 256.3, ALogP 3.58, HBA 3, HBD 1, PSA 38.69, QED 0.85
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N[C@@H](Cc3ccc(OS(=O)(=O)c4cccc5c(N(C)C)cccc45)cc3)C(=O)O)cccc12
InChIKey: LUBOPDUYHWABFG-NDEPHWFRSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory constant against human thymidylate synthase
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 647.77, ALogP 4.87, HBA 8, HBD 2, PSA 133.32, QED 0.19
Compound (SMILES): CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)cc2O1
InChIKey: IBAKQHNUVPCAOH-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPARgamma
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 474.86, ALogP 5.64, HBA 5, HBD 1, PSA 74.22, QED 0.47
Compound (SMILES): [O-][n+]1c2ccccc2[n+]([O-])c2cc(O)ccc21
InChIKey: BMYLMFASUBJXBU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 228.21, ALogP 0.97, HBA 3, HBD 1, PSA 74.11, QED 0.35
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4ccc(OCC=O)c(OCC=O)c4)nc2-3)cc1OC1CCCC1
InChIKey: KBXMDPUEKMYINB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4DE (PDE4DE) in baculovirus expression system
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 603.68, ALogP 4.25, HBA 12, HBD 1, PSA 149.91, QED 0.19
Compound (SMILES): CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)cc2O1
InChIKey: ZTPOSLAKJGFXNG-JOCHJYFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPARgamma
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 488.89, ALogP 5.69, HBA 5, HBD 1, PSA 74.22, QED 0.43
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)c4ccc(NC(=O)OCc5ccccc5)c5ccccc45)C(=O)O)cc3)cccc12
InChIKey: JFHSRPQQWWQYFB-UMSFTDKQSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory constant against human thymidylate synthase
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 753.86, ALogP 6.55, HBA 9, HBD 3, PSA 168.41, QED 0.11
Compound (SMILES): CCNc1ncn(Cc2ccc(OC)c(OC3CCCC3)c2)c2nc(C(C)C)nc1-2
InChIKey: CGFRGBQJWVFTRF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4DE (PDE4DE) in baculovirus expression system
Measurement: Ki = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 409.53, ALogP 4.71, HBA 7, HBD 1, PSA 74.09, QED 0.58
Compound (SMILES): O=C(O)[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2NC(=O)[C@@H]1c1ccc(Cl)cc1
InChIKey: HQEQUYKKMMKSSX-PMACEKPBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity between MDM2 and p53 protein in fluorescence peptide assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 581.19, ALogP 5.56, HBA 3, HBD 2, PSA 86.71, QED 0.4
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)c4cccc5cc([N+](=O)[O-])ccc45)C(=O)O)cc3)cccc12
InChIKey: ICKYKEQZWPNRNE-MHZLTWQESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory constant against human thymidylate synthase
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 649.7, ALogP 4.71, HBA 9, HBD 2, PSA 173.22, QED 0.12
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)c4cccc5cc(N)ccc45)C(=O)O)cc3)cccc12
InChIKey: HTRZWDVKKNWTFT-MHZLTWQESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory constant against human thymidylate synthase
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 619.72, ALogP 4.38, HBA 8, HBD 3, PSA 156.1, QED 0.15
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)c4cc5nnoc5c5ccccc45)C(=O)O)cc3)cccc12
InChIKey: VPWDSJXYLFJZOZ-SANMLTNESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory constant against human thymidylate synthase
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 646.7, ALogP 4.34, HBA 10, HBD 2, PSA 169, QED 0.2
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1
InChIKey: WECKJONDRAUFDD-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at alpha7 nAChR (unknown origin)
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 264.76, ALogP 2.16, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CN([C@@H]1CCc2c(c3ccccc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: CANCTKXGRVNXFP-OAHLLOKOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to thromboxane receptor
Measurement: Ki = 6852 nM (pChEMBL 5.159999847412109)
Descriptors: MW 416.47, ALogP 3.04, HBA 4, HBD 1, PSA 79.61, QED 0.69
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)c4cccc5c(NC(=O)OCc6ccccc6)cccc45)C(=O)O)cc3)cccc12
InChIKey: HUEGPYLGWYYQEQ-UMSFTDKQSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory constant against human thymidylate synthase
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 753.86, ALogP 6.55, HBA 9, HBD 3, PSA 168.41, QED 0.11
Compound (SMILES): COc1ccccc1OCC(C)(C)c1nc2c(N)ncn(Cc3ccc(OC)c(OC4CCCC4)c3)c-2n1
InChIKey: JZEAUROSINLLHT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4DE (PDE4DE) in baculovirus expression system
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 517.63, ALogP 5.1, HBA 9, HBD 1, PSA 106.54, QED 0.31
Compound (SMILES): CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C(C)C)cc3Cl)cc2O1
InChIKey: KXLMPYRISGTYPQ-XMMPIXPASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPARgamma
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 432.94, ALogP 5.87, HBA 4, HBD 1, PSA 64.99, QED 0.5
Compound (SMILES): COC(=O)c1ccc(OCC(C)(C)c2nc3c(N)ncn(Cc4ccc(OC)c(OC5CCCC5)c4)c-3n2)cc1
InChIKey: KGVHJHCDZZCOPP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4DE (PDE4DE) in baculovirus expression system
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 545.64, ALogP 4.88, HBA 10, HBD 1, PSA 123.61, QED 0.28
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4cccc(F)c4)nc2-3)cc1OC1CCCC1
InChIKey: AHZYSVGQXRJFMW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4DE (PDE4DE) in baculovirus expression system
Measurement: Ki = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 505.59, ALogP 5.23, HBA 8, HBD 1, PSA 97.31, QED 0.33
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(C)cc1
InChIKey: ASIGZZOVSCNZDW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 54500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 337.38, ALogP 3.58, HBA 4, HBD 1, PSA 68.53, QED 0.79
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc([C@@H](C)COc4ccccc4)nc2-3)cc1OC1CCCC1
InChIKey: VPOFCSWPOLRVTI-SFHVURJKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4DE (PDE4DE) in baculovirus expression system
Measurement: Ki = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 473.58, ALogP 4.92, HBA 8, HBD 1, PSA 97.31, QED 0.37
Compound (SMILES): O=C(O)CCn1ccc2cc(OCCCNc3ccccn3)ccc21
InChIKey: AJDOOWNOWOSWPT-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: In vitro inhibition of human alphaV-beta3 integrin binding in ELISA
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 339.4, ALogP 3.39, HBA 5, HBD 2, PSA 76.38, QED 0.58
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4ccc(C(N)=O)cc4)nc2-3)cc1OC1CCCC1
InChIKey: QKAIAGAOMVVSCM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4DE (PDE4DE) in baculovirus expression system
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 530.63, ALogP 4.19, HBA 9, HBD 2, PSA 140.4, QED 0.31
Compound (SMILES): COc1ccc(OCC(C)(C)c2nc3c(N)ncn(Cc4ccc(OC)c(OC5CCCC5)c4)c-3n2)cc1OC
InChIKey: MMQKMLRIZHMIAU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4DE (PDE4DE) in baculovirus expression system
Measurement: Ki = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 547.66, ALogP 5.11, HBA 10, HBD 1, PSA 115.77, QED 0.27
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCOC1N2C
InChIKey: LXTKNVLLWOLCOV-PYMCNQPYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 262.31, ALogP 1.86, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): COc1cccc(OC[C@H](C)c2nc3c(N)ncn(Cc4ccc(OC)c(OC5CCCC5)c4)c-3n2)c1
InChIKey: RQNJMAWETIYQFB-SFHVURJKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4DE (PDE4DE) in baculovirus expression system
Measurement: Ki = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 503.6, ALogP 4.93, HBA 9, HBD 1, PSA 106.54, QED 0.32
Compound (SMILES): CNc1cccc(CCOc2ccc3c(ccn3CCC(=O)O)c2)n1
InChIKey: NNZBVLNVFSQLGP-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: In vitro inhibition of human alphaV-beta3 integrin binding in ELISA
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 339.4, ALogP 3.17, HBA 5, HBD 2, PSA 76.38, QED 0.66
Compound (SMILES): COc1cccc(OCC(C)(C)c2nc3c(N)ncn(Cc4ccc(OC)c(OC5CCCC5)c4)c-3n2)c1
InChIKey: QMKYQHDOILEPNO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4DE (PDE4DE) in baculovirus expression system
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 517.63, ALogP 5.1, HBA 9, HBD 1, PSA 106.54, QED 0.31
Compound (SMILES): CNc1cccc(CCOc2ccc3c(CCC(=O)O)csc3c2)n1
InChIKey: YJJAVNJAKKVPJI-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: In vitro inhibition of human alpha5-beta1 integrin binding in ELISA
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 356.45, ALogP 3.98, HBA 5, HBD 2, PSA 71.45, QED 0.64
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4ccc(C(=O)O)cc4)nc2-3)cc1OC1CCCC1
InChIKey: CNEQRVGMNVJECM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4DE (PDE4DE) in baculovirus expression system
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 531.61, ALogP 4.79, HBA 9, HBD 2, PSA 134.61, QED 0.3
Compound (SMILES): COc1cc(OC)cc(OCC(C)(C)c2nc3c(N)ncn(Cc4ccc(OC)c(OC5CCCC5)c4)c-3n2)c1
InChIKey: DDKQRPGJIVXWMQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4DE (PDE4DE) in baculovirus expression system
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 547.66, ALogP 5.11, HBA 10, HBD 1, PSA 115.77, QED 0.27
Compound (SMILES): Cc1cc(Nc2nc(-c3ccccc3)nc3ccccc23)n[nH]1
InChIKey: JYCUVOXSZBECAY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 301.35, ALogP 4.07, HBA 4, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc([C@@H](C)COc4cccc(F)c4)nc2-3)cc1OC1CCCC1
InChIKey: CNUGPCOZBJLIPA-KRWDZBQOSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4DE (PDE4DE) in baculovirus expression system
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 491.57, ALogP 5.06, HBA 8, HBD 1, PSA 97.31, QED 0.35
Compound (SMILES): CNc1cccc(CCOc2ccc3c(CCC(=O)O)coc3c2)n1
InChIKey: XXGGOJFTDMPZAG-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: In vitro inhibition of human alpha5-beta1 integrin binding in ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 340.38, ALogP 3.51, HBA 5, HBD 2, PSA 84.59, QED 0.65
Compound (SMILES): C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@@H]21
InChIKey: PTQMMNYJKCSPET-OMHQDGTGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]-MIB from rat prostate cytosolic androgen receptor by liquid scintillation counting method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 302.46, ALogP 4.13, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): COc1ccc(OCC(C)(C)c2nc3c(N)ncn(Cc4ccc(OC)c(OC5CCCC5)c4)c-3n2)cc1
InChIKey: ZKPQLHMITFDDQQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4DE (PDE4DE) in baculovirus expression system
Measurement: Ki = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 517.63, ALogP 5.1, HBA 9, HBD 1, PSA 106.54, QED 0.31
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4ccc(C(F)(F)F)cc4)nc2-3)cc1OC1CCCC1
InChIKey: CHXCBEJGWFGXHC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4DE (PDE4DE) in baculovirus expression system
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 555.6, ALogP 6.11, HBA 8, HBD 1, PSA 97.31, QED 0.27
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4ccc(C)cc4)nc2-3)cc1OC1CCCC1
InChIKey: QHBUBTMCZYKOAQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4D3 (PDE4D3) in baculovirus expression system
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 501.63, ALogP 5.4, HBA 8, HBD 1, PSA 97.31, QED 0.33