lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: IYPQGGAZCDEUJO-CPRJBALCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 641.6, ALogP 5.69, HBA 4, HBD 3, PSA 122.81, QED 0.26
Compound (SMILES): C=C(CC[C@]12O[C@H](CN(C)C)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: TYKYHYMIINWSBA-IHKCPQNLSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory activity against Squalene synthase from rats
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 703.83, ALogP 3.36, HBA 11, HBD 4, PSA 189.36, QED 0.1
Compound (SMILES): CN(C)c1ccc(-c2cc3ncccc3c(NCc3cccc(CN)c3)n2)cc1
InChIKey: PNVYQIRWJHGHDD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 383.5, ALogP 4.43, HBA 5, HBD 2, PSA 67.07, QED 0.52
Compound (SMILES): CN(C)c1ccc(-c2cc3ncccc3c(NCC3CCCCC3)n2)cc1
InChIKey: QRQBVNPQMPOCDL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 360.51, ALogP 5.36, HBA 4, HBD 1, PSA 41.05, QED 0.67
Compound (SMILES): CNc1nc(-c2ccc(OC)cc2)cc2ncccc12
InChIKey: HXMCZIXCUWAZEK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 265.32, ALogP 3.35, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CCc1ccc2c(c1)OCO2)C(=O)CCN1C(=O)c2ccccc2C1=O
InChIKey: NSQJTRGHLLXOCD-CONSDPRKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity of compound against human Cathepsin D
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 732.62, ALogP 4.95, HBA 8, HBD 2, PSA 134.71, QED 0.16
Compound (SMILES): O=C(CCn1c(=O)oc2ccccc21)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CCc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2C1=O
InChIKey: TYYVZKBQLUAMOX-WEZIJMHWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity of compound against human Cathepsin D
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 743.64, ALogP 5.14, HBA 8, HBD 2, PSA 142.16, QED 0.14
Compound (SMILES): O=C(COc1cc(Cl)c(Cl)cc1Cl)N[C@@H](Cc1ccccc1)[C@H](O)CN(CCc1ccc2c(c1)OCO2)C(=O)CCN1C(=O)c2ccccc2C1=O
InChIKey: HABZUAPTWCYNDV-IOWSJCHKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity of compound against human Cathepsin D
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 767.06, ALogP 5.6, HBA 8, HBD 2, PSA 134.71, QED 0.12
Compound (SMILES): O=C(O)Cc1cccc(NC(=O)CCC(NC(=O)c2cc(Cl)cc(Cl)c2)C(=O)N2CCC3(CCCC3)CC2)c1
InChIKey: KJDYOKAFDJUKGM-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 574.5, ALogP 5.32, HBA 4, HBD 3, PSA 115.81, QED 0.38
Compound (SMILES): C=C(CC[C@]12O[C@H](CNS(=O)(=O)C(F)(F)F)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: WLBPTPLVYUBWNQ-OYIKLAANSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory activity against Squalene synthase from rats
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 655.6, ALogP 0.06, HBA 11, HBD 6, PSA 226.22, QED 0.12
Compound (SMILES): O=C(CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)NC(Cc1ccccc1)C(=O)O
InChIKey: BIFUXSNCFINSQX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 588.53, ALogP 4.87, HBA 4, HBD 3, PSA 115.81, QED 0.37
Compound (SMILES): CN(C(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)c1ccccc1C(=O)O
InChIKey: ZCYXMVBVGDGXKN-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 574.51, ALogP 5.42, HBA 4, HBD 2, PSA 107.02, QED 0.44
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCC(=O)OC)cc1
InChIKey: WRJKULUFWRQKHT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 279.29, ALogP 1.75, HBA 5, HBD 1, PSA 81.7, QED 0.8
Compound (SMILES): CN(C)CCCN(C)c1nc(-c2ccc(N(C)C)cc2)cc2ncccc12
InChIKey: CUBOTXMHIWEQRV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 363.51, ALogP 3.75, HBA 5, HBD 0, PSA 35.5, QED 0.64
Compound (SMILES): COc1cc(Br)c(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN(CCc2ccc(Cl)cc2Cl)C(=O)CCN2C(=O)c3ccccc3C2=O)cc1OC
InChIKey: CPKXBQYNFWLPIG-ACHIHNKUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity of compound against human Cathepsin D
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 797.53, ALogP 6.23, HBA 7, HBD 2, PSA 125.48, QED 0.14
Compound (SMILES): O=C(CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: BIFUXSNCFINSQX-BBMPLOMVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 588.53, ALogP 4.87, HBA 4, HBD 3, PSA 115.81, QED 0.37
Compound (SMILES): O=C(O)CC[C@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)N1CCc2ccccc2C1
InChIKey: IPMHDUBMOPQXIZ-XLTVJXRZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 685.65, ALogP 4.99, HBA 5, HBD 3, PSA 136.12, QED 0.31
Compound (SMILES): O=C(O)CC[C@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)N1CCCc2ccccc21
InChIKey: KIKOMYCCRMDKJS-CPRJBALCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 685.65, ALogP 5.38, HBA 5, HBD 3, PSA 136.12, QED 0.29
Compound (SMILES): O=C(O)CC[C@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)Nc1ccc2c(c1)CCC2
InChIKey: DTJLPMZMBHNVNY-XLTVJXRZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 685.65, ALogP 5.53, HBA 5, HBD 4, PSA 144.91, QED 0.23
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CCc1ccc(Cl)cc1)CC(=O)O
InChIKey: LZZPPPZINPSHEI-YQRDHOFASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Capacity to inhibit [3H]-p CCK 8 binding to membrane preparations of CHO cells transfected with the rat CCK-B receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 592.14, ALogP 5.83, HBA 4, HBD 3, PSA 111.73, QED 0.27
Compound (SMILES): CN(C)c1ccc(-c2cc3ncccc3c(NCc3cccnc3)n2)cc1
InChIKey: LVNVVXZYJCSUOM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 355.45, ALogP 4.37, HBA 5, HBD 1, PSA 53.94, QED 0.58
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: OXPFQDPMHQMMAD-BHVANESWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against gastrin receptor
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 658.8, ALogP 5.83, HBA 6, HBD 3, PSA 115.37, QED 0.18
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: PMGJGWUEROWQJW-LHEWISCISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against gastrin receptor
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 672.83, ALogP 5.76, HBA 6, HBD 3, PSA 115.37, QED 0.17
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCCCOc3cccc(CN4CCCCC4)c3)C2=O)c1
InChIKey: TWFDBVKIWAXYPQ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against gastrin receptor
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 672.83, ALogP 5.9, HBA 6, HBD 3, PSA 115.37, QED 0.16
Compound (SMILES): C=CCOC(=O)NC(CC(=O)O)C(=O)COc1cc2ccccc2cc1C#N
InChIKey: JXJHJWANYCJDHZ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as Ki
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 382.37, ALogP 2.41, HBA 6, HBD 2, PSA 125.72, QED 0.64
Compound (SMILES): CN(C(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: IYPQGGAZCDEUJO-PLYLYKGUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 641.6, ALogP 5.69, HBA 4, HBD 3, PSA 122.81, QED 0.26
Compound (SMILES): O=C(CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ZSXUVEXBPOPHIR-GEVKEYJPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 627.57, ALogP 5.35, HBA 4, HBD 4, PSA 131.6, QED 0.24
Compound (SMILES): O=C(O)CC[C@@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1
InChIKey: FJCZHMXAGBYXHJ-QGZVFWFLSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I](BH)-CCK-8 to Cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 441.36, ALogP 4.14, HBA 3, HBD 2, PSA 86.71, QED 0.69
Compound (SMILES): O=C(O)CC[C@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)N1CCc2ccccc21
InChIKey: BVZIFGVXDOEXHU-GEVKEYJPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 671.62, ALogP 4.99, HBA 5, HBD 3, PSA 136.12, QED 0.31
Compound (SMILES): O=C(O)C[C@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)Nc1cccc2ccccc12
InChIKey: AHQATBOIVCZNNN-XIJSCUBXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 681.62, ALogP 5.81, HBA 5, HBD 4, PSA 144.91, QED 0.2
Compound (SMILES): CN(C)c1ccc(-c2cc3ncccc3c(NCC(C)(C)CN)n2)cc1
InChIKey: FPFIPHRGRQVPSC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 349.48, ALogP 3.76, HBA 5, HBD 2, PSA 67.07, QED 0.71
Compound (SMILES): CN(C)c1ccc(-c2cc3ncccc3c(NCC(O)CN)n2)cc1
InChIKey: XLZKRUWEKNKABO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 337.43, ALogP 2.09, HBA 6, HBD 3, PSA 87.3, QED 0.64
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: LQIBGFAXEBHGIC-JBJZNJHGSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst1)
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 1046.29
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: XQOMHPQXEDJCGI-JDBXKHNRSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst1)
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1046.29
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: HMXVKJKGTQRUOL-JDBXKHNRSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst1)
Measurement: Kd = 867 nM (pChEMBL 6.059999942779541)
Descriptors: MW 1046.29
Compound (SMILES): CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1[N+](=O)[O-].Cc1[nH]cnc1CSCC/N=C(\N)NCCCc1cn(C)cn1
InChIKey: KKYPDVCUYHQTSC-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Antagonistic activity against H2 receptor in guinea pig.
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 599.68
Compound (SMILES): C=C(CC[C@]12O[C@H](CNC(N)=O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: MFYCSJQZEILTHR-HJCGNFHPSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory activity against Squalene synthase from rats
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 566.56, ALogP -0.71, HBA 10, HBD 7, PSA 235.17, QED 0.12
Compound (SMILES): COc1cc(OC)c(SC)cc1CC(C)N
InChIKey: BEMIKIUJWHLJTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Affinity against 5-hydroxytryptamine 2B receptor in the isolated rat stomach fundus
Measurement: Kd = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 241.36, ALogP 2.32, HBA 4, HBD 1, PSA 44.48, QED 0.8
Compound (SMILES): CNCCCN(C)c1nc(-c2ccc(N(C)C)cc2)cc2ncccc12
InChIKey: LXPMHXBLTCVBRT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 349.48, ALogP 3.41, HBA 5, HBD 1, PSA 44.29, QED 0.66
Compound (SMILES): O=C(O)Cc1cccc(CC2C3CCC(O3)C2c2nc(C(=O)NCCCCC3CCCCC3)co2)c1
InChIKey: CIHKKQBANYTYGW-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory binding activity against TXA2 receptor in human platelet membrane, using [3H]-SQ 29548 as the radioligand
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 494.63, ALogP 5.29, HBA 5, HBD 2, PSA 101.66, QED 0.41
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@H]1OC(=O)c1ccccc1)OCc1ccccc1
InChIKey: HFXHAUDVMVAJNA-FBLLAGFSSA-N
Target: Cathepsin B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00787
Assay: Inhibition of recombinant rat Cathepsin B
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 487.51, ALogP 2.32, HBA 6, HBD 3, PSA 122.83, QED 0.31
Compound (SMILES): Nc1nc(N)c2c3c(oc2n1)CN(Cc1ccccc1)CC3
InChIKey: LBCNVSANQLBTPU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 295.35, ALogP 1.95, HBA 6, HBD 2, PSA 94.2, QED 0.75
Compound (SMILES): CC(C)NCC(O)c1ccc(Cl)c(Cl)c1
InChIKey: VKMGSWIFEHZQRS-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Binding affinity against beta-1-adrenergic receptor in rat brain
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 248.15, ALogP 3.02, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N1CC[C@@H](Oc2ccc(Cl)cc2Cl)C[C@@H]1C(=O)O
InChIKey: IDKSGHOHJZZRDZ-QAFXRHATSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Capacity to inhibit [3H]-p CCK 8 binding to membrane preparations of CHO cells transfected with the rat CCK-B receptor
Measurement: Ki = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 668.62, ALogP 6.85, HBA 5, HBD 3, PSA 120.96, QED 0.24
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N1CC[C@@H](Oc2ccc(Cl)cc2Cl)C[C@H]1C(=O)O
InChIKey: IDKSGHOHJZZRDZ-LEJWATJISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Capacity to inhibit [3H]-p CCK 8 binding to membrane preparations of CHO cells transfected with the rat CCK-B receptor
Measurement: Ki = 896 nM (pChEMBL 6.050000190734863)
Descriptors: MW 668.62, ALogP 6.85, HBA 5, HBD 3, PSA 120.96, QED 0.24
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N1CC[C@H](Oc2ccc(Cl)cc2Cl)C[C@H]1C(=O)O
InChIKey: IDKSGHOHJZZRDZ-JJKGTWHISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Capacity to inhibit [3H]-p CCK 8 binding to membrane preparations of CHO cells transfected with the rat CCK-B receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 668.62, ALogP 6.85, HBA 5, HBD 3, PSA 120.96, QED 0.24
Compound (SMILES): Cc1[nH]cnc1CSCC/N=C(\NC#N)NCCCc1c[nH]cn1
InChIKey: PQUQRZNCELUSMN-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Antagonistic activity against H2 receptor in guinea pig.
Measurement: Kd = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 346.46, ALogP 1.32, HBA 5, HBD 4, PSA 117.57, QED 0.18
Compound (SMILES): CNCCc1ccc(O)c(O)c1
InChIKey: NGKZFDYBISXGGS-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 167.21, ALogP 0.86, HBA 3, HBD 3, PSA 52.49, QED 0.59
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N1CC[C@H](Oc2ccc(Cl)cc2Cl)C[C@@H]1C(=O)O
InChIKey: IDKSGHOHJZZRDZ-MYJMFBNBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Capacity to inhibit [3H]-p CCK 8 binding to membrane preparations of CHO cells transfected with the rat CCK-B receptor
Measurement: Ki = 175.2 nM (pChEMBL 6.760000228881836)
Descriptors: MW 668.62, ALogP 6.85, HBA 5, HBD 3, PSA 120.96, QED 0.24
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](CC(=O)O)NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1
InChIKey: GCKJLORRSPKGPL-GEVKEYJPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 659.61, ALogP 4.67, HBA 5, HBD 3, PSA 136.12, QED 0.3
Compound (SMILES): O=C(CCc1ccccc1)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: YYTYMENWZQHVGX-CKOJHNACSA-N
Target: Cathepsin B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00787
Assay: Inhibition of recombinant rat Cathepsin B
Measurement: IC50 = 9710 nM (pChEMBL 5.010000228881836)
Descriptors: MW 515.57, ALogP 2.64, HBA 6, HBD 3, PSA 122.83, QED 0.27
Compound (SMILES): Cc1[nH]cnc1CSCCNC(=O)NCCCc1c[nH]cn1
InChIKey: ODOGJOLRXWISFI-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Antagonistic activity against H2 receptor in guinea pig.
Measurement: Kd = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 322.44, ALogP 1.61, HBA 4, HBD 4, PSA 98.49, QED 0.53
Compound (SMILES): C#CCCCC(O)CCCCCCCCCCC(=O)O
InChIKey: HBFCVDJQUPEEIC-UHFFFAOYSA-N
Target: Cytochrome P450 4A4 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P10611
Assay: Inactivation of prostaglandin E1 omega-hydroxylase (Cytochrome P450 4A4) in rabbit lung
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 282.42, ALogP 4.14, HBA 2, HBD 2, PSA 57.53, QED 0.37
Compound (SMILES): O=C(O)CCC(Cc1ccccc1)NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1
InChIKey: PJONSQNKGZRMKM-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 616.59, ALogP 5.65, HBA 4, HBD 3, PSA 115.81, QED 0.29
Compound (SMILES): O=C(O)C[C@H](Cc1ccccc1)NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1
InChIKey: DFVJFZOOMUFFGW-PMCHYTPCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 602.56, ALogP 5.26, HBA 4, HBD 3, PSA 115.81, QED 0.32
Compound (SMILES): O=C(O)C[C@@H](Cc1ccccc1)NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1
InChIKey: DFVJFZOOMUFFGW-DCWQJPKNSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 602.56, ALogP 5.26, HBA 4, HBD 3, PSA 115.81, QED 0.32
Compound (SMILES): O=C(CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)NC(CCc1ccccc1)C(=O)O
InChIKey: DUAIOZPFMYOJPV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 602.56, ALogP 5.26, HBA 4, HBD 3, PSA 115.81, QED 0.32
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CC(=O)NCCSCc3csc(N=C(N)N)n3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: IXKLVQSHOHLDCH-NDEPHWFRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against gastrin receptor
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 655.81, ALogP 3.6, HBA 8, HBD 5, PSA 180.19, QED 0.09
Compound (SMILES): CC(C)NCC(O)c1ccc(O)c(NS(C)(=O)=O)c1
InChIKey: HHRNQOGXBRYCHF-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity against CHO cells transfected with human beta-3 adrenergic receptor in the presence of [125I]iodocyanopindolol
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 288.37, ALogP 0.8, HBA 5, HBD 4, PSA 98.66, QED 0.58
Compound (SMILES): CN(C)CCCNc1nc(-c2ccc(N(C)C)cc2)cc2ncccc12
InChIKey: RIFJEHHZVBQMIR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 349.48, ALogP 3.73, HBA 5, HBD 1, PSA 44.29, QED 0.66
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](CCC(=O)O)NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1
InChIKey: QQNDAJPOISGIAK-MBMZGMDYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 673.64, ALogP 5.06, HBA 5, HBD 3, PSA 136.12, QED 0.27
Compound (SMILES): Cc1[nH]cnc1CSCC/N=C(\S)NCCCc1c[nH]cn1
InChIKey: KDAQPCDOAYSBGG-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Antagonistic activity against H2 receptor in guinea pig.
Measurement: Kd = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 338.51, ALogP 2.18, HBA 4, HBD 4, PSA 81.75, QED 0.24
Compound (SMILES): NCCCNc1nc(-c2ccc(Cl)cc2)cc2ncccc12
InChIKey: DXEHNIYDJMSTON-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 312.8, ALogP 3.71, HBA 4, HBD 2, PSA 63.83, QED 0.7
Compound (SMILES): NCCCNc1nc(-c2ccc(F)cc2)cc2ncccc12
InChIKey: XGQZTQKRKCAQQR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 296.35, ALogP 3.2, HBA 4, HBD 2, PSA 63.83, QED 0.71
Compound (SMILES): Cc1ccc(-c2cccc(-c3cc4ncccc4c(NCCCN)n3)c2)cc1
InChIKey: YBDXTCXQWHYRAK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 368.48, ALogP 5.03, HBA 4, HBD 2, PSA 63.83, QED 0.47
Compound (SMILES): COC(=O)[C@H]1C[C@@H](Oc2ccc(Cl)cc2Cl)CCN1C(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3
InChIKey: LGUZUQRRDPFPLR-DUYFKMEFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Capacity to inhibit [3H]-p CCK 8 binding to membrane preparations of CHO cells transfected with the rat CCK-B receptor
Measurement: Ki = 1538 nM (pChEMBL 5.809999942779541)
Descriptors: MW 682.65, ALogP 6.94, HBA 6, HBD 2, PSA 109.96, QED 0.25
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCCCCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)C2=O)c1
InChIKey: KABZRBRZZFAAPS-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against gastrin receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 785.99, ALogP 6.57, HBA 7, HBD 4, PSA 144.47, QED 0.08
Compound (SMILES): Nc1c2c(nc3ccccc13)N(c1ccccc1)CC2
InChIKey: IBYGZZKGKLQRQF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 261.33, ALogP 3.51, HBA 3, HBD 1, PSA 42.15, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3cccc(OCC(=O)NCCSCc4csc(N=C(N)N)n4)c3)c3ccccc3N(C)C2=O)c1
InChIKey: PUMVZQPDPMFSFN-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against gastrin receptor
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 685.84, ALogP 3.75, HBA 9, HBD 5, PSA 189.42, QED 0.08
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3cccc(OCC(=O)NCCCC(=O)NCCSCc4csc(N=C(N)N)n4)c3)c3ccccc3N(C)C2=O)c1
InChIKey: YHFQPSCSFUPBHC-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against gastrin receptor
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 770.94, ALogP 3.64, HBA 10, HBD 6, PSA 218.52, QED 0.06
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3cccc(OCC(=O)NCCC(=O)NCCSCc4csc(N=C(N)N)n4)c3)c3ccccc3N(C)C2=O)c1
InChIKey: ZDIJKBDHDJOKNO-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against gastrin receptor
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 756.92, ALogP 3.25, HBA 10, HBD 6, PSA 218.52, QED 0.06
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3cccc(OCC(=O)NCC(=O)NCCSCc4csc(N=C(N)N)n4)c3)c3ccccc3N(C)C2=O)c1
InChIKey: SQOFWEYFVZRPBW-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against gastrin receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 742.89, ALogP 2.86, HBA 10, HBD 6, PSA 218.52, QED 0.06
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N1C[C@H](Oc2ccc([N+](=O)[O-])cc2)C[C@@H]1C(=O)O
InChIKey: JBOZISILCXWMLQ-MBYKYYSPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Capacity to inhibit [3H]-p CCK 8 binding to membrane preparations of CHO cells transfected with the rat CCK-B receptor
Measurement: Ki = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 630.7, ALogP 5.06, HBA 7, HBD 3, PSA 164.1, QED 0.22
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)O
InChIKey: GHHGZGMQAUFGKV-FQHGAJMASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Capacity to inhibit [3H]-p CCK 8 binding to membrane preparations of CHO cells transfected with the rat CCK-B receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 599.73, ALogP 5.29, HBA 5, HBD 3, PSA 120.96, QED 0.31
Compound (SMILES): N[C@H](C(=O)O)c1cc(O)no1
InChIKey: IRJCBFDCFXCWGO-BYPYZUCNSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Effective concentration for half maximal stimulation of PI hydrolysis (mGluR1a)
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 158.11, ALogP -0.54, HBA 5, HBD 3, PSA 109.58, QED 0.53
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)C2=O)c1
InChIKey: OSTNHMODDQIWKV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against gastrin receptor
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 757.94, ALogP 5.79, HBA 7, HBD 4, PSA 144.47, QED 0.11
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)C2=O)c1
InChIKey: OXSCWQUFMCTAJL-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against gastrin receptor
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 743.91, ALogP 5.4, HBA 7, HBD 4, PSA 144.47, QED 0.12
Compound (SMILES): N[C@H](C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: GZOVEPYOCJWRFC-HZLVTQRSSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Agonist potency against cloned human metabotropic glutamate receptor 1
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 159.14, ALogP -0.88, HBA 3, HBD 3, PSA 100.62, QED 0.5
Compound (SMILES): N[C@H](C(=O)O)C1[C@@H](C(=O)O)[C@@H]1C(=O)O
InChIKey: MATPZHBYOVDBLI-JJYYJPOSSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of binding to rat mGluR1a (metabotropic glutamate receptor) expressed in HEK-293 cells
Measurement: Ki = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 203.15, ALogP -1.57, HBA 4, HBD 4, PSA 137.92, QED 0.43
Compound (SMILES): O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12
InChIKey: ZZIALNLLNHEQPJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor Alpha
Measurement: IC50 = 75.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 268.22, ALogP 3.1, HBA 5, HBD 2, PSA 83.81, QED 0.48
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](CCC(=O)O)NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1
InChIKey: QQNDAJPOISGIAK-QXPUDEPPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 673.64, ALogP 5.06, HBA 5, HBD 3, PSA 136.12, QED 0.27
Compound (SMILES): O=C(O)CC[C@@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)NCc1ccccc1
InChIKey: GOPLWRKNGPQCBK-AVJYQCBHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 659.61, ALogP 4.72, HBA 5, HBD 4, PSA 144.91, QED 0.25
Compound (SMILES): O=C(CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ZSXUVEXBPOPHIR-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 627.57, ALogP 5.35, HBA 4, HBD 4, PSA 131.6, QED 0.24
Compound (SMILES): CCNCCCNCCCNCCCNCC1CC1
InChIKey: KSVHRPDYWHUWNQ-UHFFFAOYSA-N
Target: Diamine acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21673
Assay: Inhibitory activity of compound against SSAT extracted from superinduced H157 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 270.46, ALogP 0.95, HBA 4, HBD 4, PSA 48.12, QED 0.33
Compound (SMILES): N[C@@H](COP(=O)(O)O)C(=O)O
InChIKey: BZQFBWGGLXLEPQ-REOHCLBHSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Concentration for half maximal activation of metabotropic glutamate mGluR4a in rat
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 185.07, ALogP -1.49, HBA 4, HBD 4, PSA 130.08, QED 0.39
Compound (SMILES): Nc1c2c(nc3ccccc13)N(C1CCCCC1)CC2
InChIKey: IVZOSCLDRXLTLK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 267.38, ALogP 3.51, HBA 3, HBD 1, PSA 42.15, QED 0.86
Compound (SMILES): CC(C)c1ccc(-c2cc3ncccc3c(NCCCN)n2)cc1
InChIKey: MBNQBABVJFXFRV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 320.44, ALogP 4.18, HBA 4, HBD 2, PSA 63.83, QED 0.67
Compound (SMILES): CN(C(=O)[C@H](CCC(=O)O)NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)c1cccc2ccccc12
InChIKey: FLNLFYXXUZEJAA-UFXYQILXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 709.67, ALogP 6.22, HBA 5, HBD 3, PSA 136.12, QED 0.2
Compound (SMILES): O=C(O)CC[C@@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)Nc1ccc2ccccc2c1
InChIKey: NWWZTXLKVDCJHV-IDCGIGBZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 657 nM (pChEMBL 6.179999828338623)
Descriptors: MW 695.64, ALogP 6.2, HBA 5, HBD 4, PSA 144.91, QED 0.18
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCCSCc3csc(N=C(N)N)n3)C2=O)c1
InChIKey: TYYIQPKNUREZGD-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against gastrin receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 655.81, ALogP 3.74, HBA 8, HBD 5, PSA 180.19, QED 0.09
Compound (SMILES): CCCc1cc(O)cc2c1C(=O)[C@@H](c1ccc(O)cc1)[C@@H](c1ccc(OCCN3CCCCC3)cc1)O2
InChIKey: WKOXDPCSUWAONV-BVRKHOPBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity against human estrogen receptor alpha in competitive binding assay
Measurement: IC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 501.62, ALogP 6.02, HBA 6, HBD 2, PSA 79.23, QED 0.39
Compound (SMILES): NCCCNc1nc(-c2cccc(F)c2)cc2ncccc12
InChIKey: JFJNDADYWGCNGU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 296.35, ALogP 3.2, HBA 4, HBD 2, PSA 63.83, QED 0.71
Compound (SMILES): COc1cccc(-c2cc3ncccc3c(NCCCN)n2)c1
InChIKey: WAWQOZCSROOCQK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 308.39, ALogP 3.07, HBA 5, HBD 2, PSA 73.06, QED 0.68
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)C2=O)c1
InChIKey: DNEJEXULMUZLAR-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against gastrin receptor
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 729.88, ALogP 5.01, HBA 7, HBD 4, PSA 144.47, QED 0.13
Compound (SMILES): O=C(CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ZSXUVEXBPOPHIR-SSYAZFEXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 627.57, ALogP 5.35, HBA 4, HBD 4, PSA 131.6, QED 0.24
Compound (SMILES): CN(C(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)[C@H](Cc1ccccc1)C(=O)O
InChIKey: VSFBBOFLBYHSKG-FXDYGKIASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 602.56, ALogP 5.21, HBA 4, HBD 2, PSA 107.02, QED 0.39
Compound (SMILES): CN(C)c1ccc(-c2cc3ncccc3c(OCCCO)n2)cc1
InChIKey: SRIMUSIXGQNFAF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 323.4, ALogP 3.12, HBA 5, HBD 1, PSA 58.48, QED 0.71
Compound (SMILES): CN(C)c1ccc(-c2cc3ncccc3c(NCCCCCN)n2)cc1
InChIKey: YILVJKOGTCCHOC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 349.48, ALogP 3.9, HBA 5, HBD 2, PSA 67.07, QED 0.6
Compound (SMILES): CN(C)c1ccc(-c2cc3ncccc3c(NCCCCN)n2)cc1
InChIKey: SBGMPUIVPOGTGN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 335.46, ALogP 3.51, HBA 5, HBD 2, PSA 67.07, QED 0.65
Compound (SMILES): C=C(CC[C@]12O[C@H](CN)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: HOBLRYONHCKQLD-OYIKLAANSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory activity against Squalene synthase from rats
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 523.54, ALogP -0.42, HBA 10, HBD 6, PSA 206.07, QED 0.16
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: DFKDOZMCHOGOBR-NCSQYGPNSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of Farnesyltransferase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 690.74, ALogP 2.88, HBA 11, HBD 5, PSA 223.42, QED 0.09
Compound (SMILES): CN(C)c1ccc(-c2cc3ncccc3c(N(C)C)n2)cc1
InChIKey: IZRYRGHIPJCNDF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 292.39, ALogP 3.43, HBA 4, HBD 0, PSA 32.26, QED 0.74
Compound (SMILES): Cc1cc(O)cc2c1C(=O)[C@@H](c1ccc(O)cc1)[C@@H](c1ccc(OCCN3CCCCC3)cc1)O2
InChIKey: AHXXHWFYNAUTSS-XRKRLSELSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity against human estrogen receptor alpha in competitive binding assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 473.57, ALogP 5.37, HBA 6, HBD 2, PSA 79.23, QED 0.5
Compound (SMILES): CCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CP(=O)(O)CSc1ccc2ccccc2n1
InChIKey: WATNMHGSJFUVDX-JOMNFKBKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase, matrix metalloprotease-1
Measurement: Ki = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 636.8, ALogP 7.12, HBA 5, HBD 4, PSA 124.18, QED 0.06
Compound (SMILES): NCCCNc1nc(-c2ccc(-c3ccsc3)cc2)cc2ncccc12
InChIKey: MVCGOFVBSSIGJA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 360.49, ALogP 4.79, HBA 5, HBD 2, PSA 63.83, QED 0.49
Compound (SMILES): CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](N(O)C(=O)Oc3ccccc3)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O
InChIKey: LPUXUEZZRYZNHD-CWSLLCKASA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: The compound was tested for binding affinity to FK506 binding protein 12 using Rapamycin as control, with an ascomycin conjugate of alkaline phosphatase in a competition binding assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 1035.28
Compound (SMILES): COC(=O)[C@@H](CNC(=O)/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1)NC(=O)/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1
InChIKey: USVRHAGCOAUNPO-IWFCCWKRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound was evaluated for the inhibitory concentration against HIV-1 integrase by radiolabeled oligonucleotide-based assay 3''-processing
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 610.57, ALogP 1.89, HBA 12, HBD 2, PSA 189.7, QED 0.2
Compound (SMILES): COC(=O)[C@@H](COC(=O)/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1)NC(=O)/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1
InChIKey: DYNBPLCSQQIQFD-IWFCCWKRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound was evaluated for the inhibitory concentration against HIV-1 integrase by radiolabeled oligonucleotide-based assay 3''-processing
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 611.56, ALogP 2.32, HBA 13, HBD 1, PSA 186.9, QED 0.21
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: YYARFNQRUXJMEB-ICTGKNHMSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst1)
Measurement: Kd = 956 nM (pChEMBL 6.019999980926514)
Descriptors: MW 1062.29
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: LJUHWXKBOZQLDN-ICTGKNHMSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst1)
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 1062.29
Compound (SMILES): N[C@@]1(C(=O)O)CC[C@@H](C(=O)O)C1
InChIKey: YFYNOWXBIBKGHB-FBCQKBJTSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonistic activity evaluated in CHO(Chinese hamster ovary) cells expressing mGluR2 receptor
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 173.17, ALogP -0.35, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): O=C1c2ccc(O)cc2O[C@H](c2ccc(O)cc2)[C@@H]1c1ccc(O)cc1
InChIKey: JZKZMHQMKLJMGG-TZIWHRDSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity against human estrogen receptor alpha in competitive binding assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 348.35, ALogP 3.9, HBA 5, HBD 3, PSA 86.99, QED 0.65
Compound (SMILES): CC(C)[C@@H]1C(=O)c2ccc(O)cc2O[C@@H]1c1ccc(OCCN2CCCCC2)cc1
InChIKey: OOVBKUSHJKIKBY-ILBGXUMGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity against human estrogen receptor alpha in competitive binding assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 409.53, ALogP 4.85, HBA 5, HBD 1, PSA 59, QED 0.74