lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1O[C@@H](Cn2nncc2F)CN1c1ccc(C2=CCS(=O)(=O)CC2)c(F)c1
InChIKey: SJAIABNAHLTLCF-CYBMUJFWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Binding affinity for human liver monoamine oxidase A
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 410.4, ALogP 1.78, HBA 7, HBD 0, PSA 94.39, QED 0.76
Compound (SMILES): O=C1O[C@@H](Cn2cc(Cl)nn2)CN1c1ccc(C2=CCS(=O)(=O)CC2)c(F)c1
InChIKey: LSZQPDDKHSKJGH-ZDUSSCGKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Binding affinity for human liver monoamine oxidase A
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 426.86, ALogP 2.3, HBA 7, HBD 0, PSA 94.39, QED 0.74
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)N(C)C(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: XJZZHUHCSZMQGG-PCKPOTSRSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 1510.85
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)N(C)C(=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: OCBPOFXOMWHIND-PCKPOTSRSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1510.85
Compound (SMILES): O=C(NCC(CCN1CCC(N2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1)Nc1ccccc1
InChIKey: VWTADDJLCLNKRO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory constant towards Human melanin-concentrating hormone receptor
Measurement: Ki = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 503.52, ALogP 6.24, HBA 3, HBD 2, PSA 47.61, QED 0.45
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](NC(=O)[C@@H](N)Cc3ccc(O)cc3)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: UKGIKHPFMXOGRF-UXDQVZPXSA-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 1648.97
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]3CCC(=O)NCC[C@@H](NC(=O)[C@@H]([C@@H](C)O)NC2=O)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](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](CCCCN)C(=O)N3)cc1
InChIKey: NISFRCMWTVGAGH-RTDWOTMASA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1565.84
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]3CCC(=O)NCC[C@H](NC(=O)[C@@H]([C@@H](C)O)NC2=O)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](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](CCCCN)C(=O)N3)cc1
InChIKey: NISFRCMWTVGAGH-NLDGUDMYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1565.84
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c3ccccc3c2)cc1O
InChIKey: AABRPNCJHJFCQI-FPLPWBNLSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibitory concentration value against bovine brain tubulin polymerization
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 306.36, ALogP 4.73, HBA 3, HBD 1, PSA 38.69, QED 0.71
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)N(C)C(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: LSNMSNQCPXUTAH-YNBIXHCXSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 5
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1499.83
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)N(C)C(=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: ZLXHFZGOMNAVTA-YNBIXHCXSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1499.83
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]3CCC(=O)NCCCC[C@@H](NC(=O)[C@@H]([C@@H](C)O)NC2=O)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](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](CCCCN)C(=O)N3)cc1
InChIKey: PDZVIERDXPQMGH-GUPKBHNZSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1593.9
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)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)N3)cc1
InChIKey: LRRGFNBETOTPON-MRDAUYEZSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
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)NCC[C@@H](NC(=O)[C@@H]([C@@H](C)O)NC2=O)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](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: VPNQIIMDVOMZBR-PEKFGDLBSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1565.84
Compound (SMILES): O=C1O[C@@H](Cn2cc(Br)nn2)CN1c1ccc(C2=CCS(=O)(=O)CC2)c(F)c1
InChIKey: QZTSWRXQBSKLNX-ZDUSSCGKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Binding affinity for human liver monoamine oxidase A
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 471.31, ALogP 2.41, HBA 7, HBD 0, PSA 94.39, QED 0.68
Compound (SMILES): O=C1O[C@@H](Cn2cc(CO)nn2)CN1c1ccc(C2=CCS(=O)(=O)CC2)c(F)c1
InChIKey: XCZKJPSTHDFBDB-HNNXBMFYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Binding affinity for human liver monoamine oxidase A
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 422.44, ALogP 1.14, HBA 8, HBD 1, PSA 114.62, QED 0.77
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](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCCCN)NC1=O
InChIKey: TUTDPAIJDZFFHJ-NLGCSLGGSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1499.83
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(=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](Cc3c[nH]c4ccccc34)C(=O)N2C)cc1
InChIKey: SRQXVUQUEBDWHI-YNBIXHCXSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1499.83
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)N(C)C(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: YZXQZTRDHNBZMS-YNBIXHCXSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1499.83
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](Cc3c[nH]c4ccccc34)C(=O)N2C)cc1
InChIKey: HLFGUCDHVNBZCJ-SQPHWWHVSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 1515.82
Compound (SMILES): CC(C)NCc1ccc(C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccc(O)cc3I)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](Cc3c[nH]c4ccccc34)C(=O)N2C)cc1
InChIKey: VXZIIEYCRXJBHN-XCXNQCPUSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1641.72
Compound (SMILES): O=C(NCC(CCN1CCC(N2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1)Nc1ccccc1C(F)(F)F
InChIKey: JLGKUPJDEGSXJD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory constant towards Human melanin-concentrating hormone receptor
Measurement: Ki = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 571.51, ALogP 7.26, HBA 3, HBD 2, PSA 47.61, QED 0.35
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]([C@@H](C)O)NC2=O)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](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: ARCVJEAAJCWJGB-MOPAUFAESA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1593.9
Compound (SMILES): O=C(NCC(CCN1CCC(N2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)c(Cl)c1
InChIKey: BRXPRAJZVJZRHT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory constant towards Human melanin-concentrating hormone receptor
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 572.41, ALogP 7.55, HBA 3, HBD 2, PSA 47.61, QED 0.34
Compound (SMILES): O=C(NCC(CCN1CCC(N2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1)Nc1cc(Cl)cc(Cl)c1
InChIKey: NLMFMSDGYBOUTF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory constant towards Human melanin-concentrating hormone receptor
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 572.41, ALogP 7.55, HBA 3, HBD 2, PSA 47.61, QED 0.34
Compound (SMILES): O=C(NCC(CCN1CCC(N2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: OYAAORMDJYHTDT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory constant towards Human melanin-concentrating hormone receptor
Measurement: Ki = 1223 nM (pChEMBL 5.909999847412109)
Descriptors: MW 639.51, ALogP 8.28, HBA 3, HBD 2, PSA 47.61, QED 0.29
Compound (SMILES): CC(=O)NC[C@H]1CN(c2ccc(C3=CCS(=O)(=O)CC3)c(F)c2)C(=O)O1
InChIKey: YITQMENCYIRIGK-AWEZNQCLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Binding affinity for human liver monoamine oxidase A
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 382.41, ALogP 1.49, HBA 5, HBD 1, PSA 92.78, QED 0.85
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)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CO)N(C)C(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: VMIZPJBCCSVWLJ-BQUBSITGSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1756.18
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)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)N(C)C(=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: DQJOSLYWZYYEGG-CIVKKCRBSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 1895.37
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)N[C@@H](CCCCN)C(=O)O)N(C)C(=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: CJEKIPJGWKBLBA-VWIBYTEXSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 1639.02
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)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)N(C)C(=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: ZLNJEWMMQVNKDC-NJZHLNJLSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1884.35
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)N[C@@H](CCCCN)C(=O)O)N(C)C(=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: WBIRRITZFLIHJB-BTIUTOFESA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1628
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]3CCC(=O)NCC[C@H](NC(=O)[C@@H]([C@@H](C)O)NC2=O)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](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: VPNQIIMDVOMZBR-PPAHHUBFSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1565.84
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]3CC(=O)NC[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: QUYMLKGMWRQNND-KCOLNPTDSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1583.86
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]3CC(=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: ZZWFCCAUEQGIFD-GJNAVIRJSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1611.91
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(N)=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: CLYXKNIFFVWQGI-HXVVHKOFSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1500.81
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]([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](Cc3c[nH]c4ccccc34)C(=O)N2C)cc1
InChIKey: NBAVJBRNJUQNDP-SQPHWWHVSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 1514.84
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(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: LLJHRJNXPMGDKL-JFAFYCKWSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1626.71
Compound (SMILES): CC(C)NCc1ccc(C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccc(O)cc3I)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](Cc3c[nH]c4ccccc34)C(=O)N2C)cc1
InChIKey: LURNPSLHCPCRAL-XCXNQCPUSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 1640.74
Compound (SMILES): Cc1cccc(NC(=O)NCC(CCN2CCC(N3CCCCC3)CC2)c2ccc(Cl)c(Cl)c2)c1
InChIKey: KIGNGGYJNXGYFO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory constant towards Human melanin-concentrating hormone receptor
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 517.55, ALogP 6.55, HBA 3, HBD 2, PSA 47.61, QED 0.42
Compound (SMILES): O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(C2=CCS(=O)(=O)CC2)c(F)c1
InChIKey: SEHNNLNZBWRWKZ-AWEZNQCLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Binding affinity for human liver monoamine oxidase A
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 392.41, ALogP 1.64, HBA 7, HBD 0, PSA 94.39, QED 0.79
Compound (SMILES): O=C(NCC(CCNC1CCCC1)c1ccc(-c2ccccc2)cc1)Nc1cc(Cl)cc(Cl)c1
InChIKey: FALDQSPWCQAMAR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 496.48, ALogP 7.49, HBA 2, HBD 3, PSA 53.16, QED 0.29
Compound (SMILES): Cc1cn(C[C@H]2CN(c3ccc(C4=CCS(=O)(=O)CC4)c(F)c3)C(=O)O2)nn1
InChIKey: KQDNKVSRWSOHEA-HNNXBMFYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Binding affinity for human liver monoamine oxidase A
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.44, ALogP 1.95, HBA 7, HBD 0, PSA 94.39, QED 0.77
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(=O)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: MGQOSJMBSMGOOM-DNKCOYOSSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1663
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](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(N)=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: GIGRDXKZXVSPEN-OFTQGXSVSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1647.99
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]3CCC(=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: KOANPESHQIWDOU-MTHOKFQJSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1611.91
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]3CCC(=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: JPVWLNRDWYDWKT-VKEJCMHBSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1625.94
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 782 nM (pChEMBL 6.110000133514404)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1525.86
Compound (SMILES): COc1cc(/C=C\c2ccc(N(C)C)c(N)c2)cc(OC)c1OC
InChIKey: UURRKVFXCHETCL-SREVYHEPSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibitory concentration value against bovine brain tubulin polymerization
Measurement: IC50 >> 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.41, ALogP 3.53, HBA 5, HBD 1, PSA 56.95, QED 0.65
Compound (SMILES): Cc1cnnn1C[C@H]1CN(c2ccc(C3=CCS(=O)(=O)CC3)c(F)c2)C(=O)O1
InChIKey: UUBUXQVAONBTKJ-OAHLLOKOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Binding affinity for human liver monoamine oxidase A
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 406.44, ALogP 1.95, HBA 7, HBD 0, PSA 94.39, QED 0.77
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 10 nM (pChEMBL 8)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst1 receptor by autoradiography
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 1
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)cc3I)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: ZHTQHERQPPHQPE-UJGSWJOCSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 1294.53
Compound (SMILES): COc1cccc(/C=C\c2ccc3ccccc3c2)c1
InChIKey: TUMXHCSZEOKCNP-KTKRTIGZSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibitory concentration value against bovine brain tubulin polymerization
Measurement: IC50 >> 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 260.34, ALogP 5.02, HBA 1, HBD 0, PSA 9.23, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)c1cn(C[C@H]2CN(c3ccc(C4=CCS(=O)(=O)CC4)c(F)c3)C(=O)O2)nn1
InChIKey: YOKHGUKBISMGLV-INIZCTEOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Binding affinity for human liver monoamine oxidase A
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 492.53, ALogP 2.6, HBA 9, HBD 0, PSA 120.69, QED 0.58
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1505.83
Compound (SMILES): COc1cc(S(=O)(=O)Nc2ccc(C(=O)O)c(O)c2)cc(/C=C/C(=O)O)c1OC
InChIKey: DDADCKODBROBHB-ZZXKWVIFSA-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 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 423.4, ALogP 2.01, HBA 7, HBD 4, PSA 159.46, QED 0.47
Compound (SMILES): O=C(/C=C(\O)c1ccc(Cc2ccc(F)cc2)o1)c1nc[nH]n1
InChIKey: CDYHELXJYXKKRC-JYRVWZFOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Strand transfer inhibitory activity against HIV-1 integrase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 313.29, ALogP 2.91, HBA 5, HBD 2, PSA 92.01, QED 0.43
Compound (SMILES): O=C(NCC(CCNC1CCCC1)c1ccc(-c2ccncc2)cc1)Nc1cc(Cl)cc(Cl)c1
InChIKey: DSLNFLKDENEFBK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory constant towards Human melanin-concentrating hormone receptor
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 497.47, ALogP 6.88, HBA 3, HBD 3, PSA 66.05, QED 0.3
Compound (SMILES): CCNCCC(CNC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1
InChIKey: RGPYRTFABJHKSB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory constant towards Human melanin-concentrating hormone receptor
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 481.43, ALogP 6.44, HBA 3, HBD 3, PSA 76.95, QED 0.31
Compound (SMILES): OCCOCC/N=c1\cc(O)c2ccc3ccccc3c2o1
InChIKey: QWPFXCGQSBCSMK-FBMGVBCBSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.33, ALogP 2.2, HBA 5, HBD 2, PSA 75.19, QED 0.56
Compound (SMILES): O=c1cc(-c2cccc(F)c2)oc2c1ccc1ccccc12
InChIKey: PJCRQJRMDLDKLR-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 = 5710 nM (pChEMBL 5.239999771118164)
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 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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 290.29, ALogP 4.75, HBA 2, HBD 0, PSA 30.21, QED 0.47
Compound (SMILES): O=c1cc(N2CCSCC2)c2cc3ccccc3cc2o1
InChIKey: UYBNTAODFKOXIU-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 297.38, ALogP 3.5, HBA 4, HBD 0, PSA 33.45, QED 0.51
Compound (SMILES): O=c1cc(N2CCOCC2)c2ccc3ccccc3c2o1
InChIKey: QPPKEHFJUVBRAD-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 = 6660 nM (pChEMBL 5.179999828338623)
Descriptors: MW 281.31, ALogP 2.78, HBA 4, HBD 0, PSA 42.68, QED 0.51
Compound (SMILES): O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccc(O)c(C(=O)O)c1
InChIKey: DALIZPZLGJRGJJ-XNTDXEJSSA-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 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 448.55, ALogP 3.77, HBA 7, HBD 3, PSA 106.94, QED 0.34
Compound (SMILES): Cc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3cccc(C(=O)O)c3)C2=O)cc1
InChIKey: BVFSFYVLCKRKLT-CXUHLZMHSA-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 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 412.49, ALogP 3.53, HBA 5, HBD 2, PSA 86.71, QED 0.58
Compound (SMILES): O=c1cc(N2CCOCC2)oc2ccc(-c3ccccc3)cc12
InChIKey: FGDAUGYDQLYAKT-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCCCC2)oc2c(-c3ccccc3)cccc12
InChIKey: OSJZAQVQDRSBPT-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 305.38, ALogP 4.45, HBA 3, HBD 0, PSA 33.45, QED 0.7
Compound (SMILES): COc1cccc2c(N3CCOCC3)cc(=O)oc12
InChIKey: QMOLGKOGXTXVPG-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 = 10940 nM (pChEMBL 4.960000038146973)
Descriptors: MW 261.28, ALogP 1.64, HBA 5, HBD 0, PSA 51.91, QED 0.77
Compound (SMILES): COc1cc(/C=C\c2ccc3[nH]ccc3c2)cc(OC)c1OC
InChIKey: KUANTWUIPDQMRA-PLNGDYQASA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibitory concentration value against bovine brain tubulin polymerization
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.37, ALogP 4.36, HBA 3, HBD 1, PSA 43.48, QED 0.71
Compound (SMILES): O=c1cc(N2CCOCC2)c2ccccc2o1
InChIKey: YJXJQEJDZPLPTQ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 231.25, ALogP 1.63, HBA 4, HBD 0, PSA 42.68, QED 0.7