lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](C)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: SLNHYYDWQUBMFB-JTIPQAPFSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human Somatostatin receptor type 1 (sst1) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 1620.93
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)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: HAZKRENFRTVGPO-IYHFWKIMSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human Somatostatin receptor type 1 (sst1) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1606.9
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)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: DWTUVBZITHQYDR-HKAUCOMESA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human Somatostatin receptor type 1 (sst1) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 1560.83
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(N)=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](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: IMPCJRRYNLCKNP-HKAUCOMESA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human Somatostatin receptor type 1 (sst1) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1560.83
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(N)=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](C)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: QMADDWGLQWSRCU-GAPIIPPYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human Somatostatin receptor type 1 (sst1) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 1593.9
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H]1CSSC[C@@H](C(N)=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: RCJSSLUYWQYBNZ-CPXPFECHSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human Somatostatin receptor type 1 (sst1) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1650.95
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC1=O
InChIKey: SWXOGPJRIDTIRL-DOUNNPEJSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human Somatostatin receptor type 1 (sst1) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1131.4
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)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: HSROYJCEDSDMSO-IYHFWKIMSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human Somatostatin receptor type 1 (sst1) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 1606.9
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(N)=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](C)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: UFEOCKYVLONDOL-UOFLAKNYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human Somatostatin receptor type 1 (sst1) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 1579.83
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@@H](CO[C@@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)N[C@@H](CCC(=O)O)C(=O)NC
InChIKey: AMQIBXWOWKDTLX-LRMCMVEDSA-N
Target: P-selectin (SINGLE PROTEIN), Mus musculus
UniProt: Q01102
Assay: Blocking activity using seletin-IgG chimeras in a Selectin P competitive binding assay.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 828.19, ALogP 7.21, HBA 9, HBD 7, PSA 203.75, QED 0.03
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: DEKUMZCJPNNXOG-IIZANFQQSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Inhibition of eledoisin binding to NK-2 receptor in rat vas deferens
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 705.88, ALogP 1.46, HBA 7, HBD 7, PSA 204.38, QED 0.15
Compound (SMILES): C[C@H](NCCc1ccc(OCC(=O)O)c(Cl)c1)[C@H](O)c1ccc(O)cc1
InChIKey: YNCNZXJRRRALAJ-BUXKBTBVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Agonistic activity for Beta-2 adrenergic receptor was assessed by it's inhibitory effect on spontaneous contractions in isolated rat uterus
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.84, ALogP 2.76, HBA 5, HBD 4, PSA 99.02, QED 0.53
Compound (SMILES): CCC(C)(C)C(=O)O[C@H]1C[C@H](C)C(=O)[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C12
InChIKey: CZHGSNWZXTVGFC-HXRGXFAWSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro ability to inhibit solubilized, partially purified, rat liver HMG-CoA reductase
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 436.59, ALogP 4.07, HBA 6, HBD 1, PSA 89.9, QED 0.63
Compound (SMILES): CCC(C)(C)C(=O)O[C@H]1C[C@H](C)[C@H](O)[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C12
InChIKey: SOAAQDRMUAREJG-QNPKURFGSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro ability to inhibit solubilized, partially purified, rat liver HMG-CoA reductase
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 438.61, ALogP 3.86, HBA 6, HBD 2, PSA 93.06, QED 0.61
Compound (SMILES): CCC(C)(C)C(=O)O[C@H]1CC(C)(C)O[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C12
InChIKey: SCTOXHHZCUZJNZ-BTHWMTGXSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro ability to inhibit solubilized, partially purified, rat liver HMG-CoA reductase
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 438.61, ALogP 4.41, HBA 6, HBD 1, PSA 82.06, QED 0.62
Compound (SMILES): CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)[C@@H](O)[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C12
InChIKey: SOAAQDRMUAREJG-NELSMQHYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro ability to inhibit solubilized, partially purified, rat liver HMG-CoA reductase
Measurement: IC50 = 40.8 nM (pChEMBL 7.389999866485596)
Descriptors: MW 438.61, ALogP 3.86, HBA 6, HBD 2, PSA 93.06, QED 0.61
Compound (SMILES): CCC(C)(C)C(=O)O[C@@H](C[C@@H](C)CO)C1[C@H](O)CC[C@H](C)[C@@H]1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: BBJHGQSAVYWHGJ-SRDKSFOPSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro ability to inhibit solubilized, partially purified, rat liver HMG-CoA reductase
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 456.62, ALogP 3.22, HBA 7, HBD 3, PSA 113.29, QED 0.43
Compound (SMILES): CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)[C@@H](OC(=O)NCc2ccccc2)[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C12
InChIKey: ZUURLVDIZFDZJT-ZYTWHEERSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro ability to inhibit solubilized, partially purified, rat liver HMG-CoA reductase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 571.76, ALogP 5.79, HBA 7, HBD 2, PSA 111.16, QED 0.28
Compound (SMILES): CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)[C@@H](OC(=O)N(Cc2ccccc2)Cc2ccccc2)[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C12
InChIKey: KDQFSEFEJYDHTG-WOENTMCHSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro ability to inhibit solubilized, partially purified, rat liver HMG-CoA reductase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 661.88, ALogP 7.71, HBA 7, HBD 1, PSA 102.37, QED 0.19
Compound (SMILES): C=C(C)C[C@H](OC(=O)C(C)(C)CC)C1[C@H](O)CC[C@H](C)[C@@H]1CC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1
InChIKey: AMEKTZOFUFOJDQ-SHYUDZTPSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro ability to inhibit solubilized, partially purified, rat liver HMG-CoA reductase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 552.87
Compound (SMILES): CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)[C@@H](OP(=O)(c2ccccc2)c2ccccc2)[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C12
InChIKey: OWEDJIZMZBDWGA-JBCWJUHKSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro ability to inhibit solubilized, partially purified, rat liver HMG-CoA reductase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 638.78, ALogP 6.81, HBA 7, HBD 1, PSA 99.13, QED 0.23
Compound (SMILES): CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)[C@@H](OCCc2ccccc2)[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C12
InChIKey: WNVWCYXHKNNART-QOHMSTJJSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro ability to inhibit solubilized, partially purified, rat liver HMG-CoA reductase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 542.76, ALogP 6.13, HBA 6, HBD 1, PSA 82.06, QED 0.36
Compound (SMILES): CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)CC2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C21
InChIKey: RCXGNJNDQYAWDC-CYNOBLTKSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro ability to inhibit solubilized, partially purified, rat liver HMG-CoA reductase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 422.61, ALogP 4.89, HBA 5, HBD 1, PSA 72.83, QED 0.62
Compound (SMILES): CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C21
InChIKey: RYMZZMVNJRMUDD-OVOOIQHOSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, purified rat liver HMG-CoA reductase.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 418.57, ALogP 4.59, HBA 5, HBD 1, PSA 72.83, QED 0.64
Compound (SMILES): CCOC(=O)[C@H]1CN(CCCCN2C(=O)c3cc(Cl)ccc3S2(=O)=O)CC[C@H]1c1ccccc1
InChIKey: IPBOROXXRHATRV-UNMCSNQZSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against human Alpha-1a adrenergic receptor was evaluated by cloned receptor binding assay
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 505.04, ALogP 3.93, HBA 6, HBD 0, PSA 83.99, QED 0.4
Compound (SMILES): CCC(C)(C)C(=O)O[C@H]1C[C@H](C)[C@@H](O)[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C12
InChIKey: SOAAQDRMUAREJG-FJXUQZJKSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro ability to inhibit solubilized, partially purified, rat liver HMG-CoA reductase
Measurement: IC50 = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 438.61, ALogP 3.86, HBA 6, HBD 2, PSA 93.06, QED 0.61
Compound (SMILES): CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C(=O)[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C12
InChIKey: CZHGSNWZXTVGFC-RKEMALMDSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro ability to inhibit solubilized, partially purified, rat liver HMG-CoA reductase
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 436.59, ALogP 4.07, HBA 6, HBD 1, PSA 89.9, QED 0.63
Compound (SMILES): C[C@]12C=CC(=O)C=C1C[C@@H](Sc1ccc(N)cc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: LJFZXLQZUJKMRI-RGJWXQDMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase cytochrome P450 19A1
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 407.58, ALogP 5.22, HBA 4, HBD 1, PSA 60.16, QED 0.68
Compound (SMILES): C[C@]12CCC(=O)C=C1C[C@@H](CCc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: WFSMLUZTOHJLKX-AYEIPMSGSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by Lineweaver- Burk plots analysis in presence of [1beta-3H]androstenedione
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 390.57, ALogP 5.95, HBA 2, HBD 0, PSA 34.14, QED 0.64
Compound (SMILES): C[C@]12CCC(=O)C=C1C[C@@H](Cc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: HQCZIACCVMWDJB-WVSGMKLRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase cytochrome P450 19A1
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 376.54, ALogP 5.56, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: SLLLAIADHHHUAB-OKMOXQSWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro concentration required to inhibit 50% activity of HIV protease was measured
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 718.89, ALogP 1.15, HBA 10, HBD 6, PSA 218.49, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: SLLLAIADHHHUAB-KNWHVVHCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro concentration required to inhibit 50% activity of HIV protease was measured
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 718.89, ALogP 1.15, HBA 10, HBD 6, PSA 218.49, QED 0.12
Compound (SMILES): O[C@@H]1[C@H](O)[C@H](O)CNC[C@H]1O
InChIKey: MRFFNLOQLBWKPJ-KAZBKCHUSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitory activity against alpha-L-fucosidase of bovine epididymis expressed as Ki
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.26
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: JVHYJYRMDZDSFP-VOHVACSJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 890.09, ALogP 4.05, HBA 10, HBD 9, PSA 253.07, QED 0.05
Compound (SMILES): CCC(C)(C)C(=O)O[C@H]1C[C@@](C)(CSc2ccccc2)O[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C12
InChIKey: JVCPPJZJTBTKEY-MKSATRRFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro ability to inhibit solubilized, partially purified, rat liver HMG-CoA reductase
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 546.77, ALogP 6.18, HBA 7, HBD 1, PSA 82.06, QED 0.29
Compound (SMILES): CCC(C)(C)C(=O)O[C@H]1C[C@](C)(CSc2ccccc2)O[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C12
InChIKey: JVCPPJZJTBTKEY-XZBDOHNXSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro ability to inhibit solubilized, partially purified, rat liver HMG-CoA reductase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 546.77, ALogP 6.18, HBA 7, HBD 1, PSA 82.06, QED 0.29
Compound (SMILES): CC(C)OC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc12
InChIKey: NQXSBCTYTMQGGJ-WYFDDLIVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested for inhibition of renin from human
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 689.85, ALogP 3.47, HBA 8, HBD 4, PSA 162.95, QED 0.18
Compound (SMILES): CC(C)OC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc12
InChIKey: NQXSBCTYTMQGGJ-WNGLXCJBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested for inhibition of renin from human
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 689.85, ALogP 3.47, HBA 8, HBD 4, PSA 162.95, QED 0.18
Compound (SMILES): O=C(O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@H]1O
InChIKey: AADVZSXPNRLYLV-BKYGWAQSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory effect on Bufuralol 1'-hydroxylation by human liver microsomes (Ki = apparent inhibition constant)
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 340.42, ALogP 2.56, HBA 3, HBD 3, PSA 76.56, QED 0.75
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(N)=O
InChIKey: HWNFOPCMZLLGAM-CZIXWVCHSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards cloned human somatostatin 1 (hsst) receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1138.34
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](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: NHXLMOGPVYXJNR-QHODATGBSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards cloned human somatostatin 1 (hsst) receptor
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 1637.91
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O
InChIKey: BMFKYASADOKZMA-FPHBMCSYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human Somatostatin receptor type 1 (sst1) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 975.16, ALogP 3.55, HBA 9, HBD 8, PSA 237.08, QED 0.07
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: ULAGIENCFQYRMU-AHSMBWQCSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human Somatostatin receptor type 1 (sst1) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 822.96, ALogP 0.11, HBA 9, HBD 9, PSA 248.08, QED 0.09
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2C[C@@H](OC(=O)NCCN)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O
InChIKey: MNSYRBDGAPVGIW-BCWGRITKSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human Somatostatin receptor type 1 (sst1) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1051.22
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](OC(=O)NCCN)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O
InChIKey: YNCDBNIRPHKYAI-CSRBYPKVSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human Somatostatin receptor type 1 (sst1) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1061.25
Compound (SMILES): NCCCCCNC(=O)O[C@@H]1C[C@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N2C1
InChIKey: QXFDANJFZYVJAG-DBVBMXGDSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human Somatostatin receptor type 1 (sst1) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 1103.33
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2C[C@@H](OC(=O)NCCN)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O
InChIKey: OOTSWNLCQIKZHR-MESNBAELSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human Somatostatin receptor type 1 (sst1) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 1070.27
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](OC(=O)NCCN)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O
InChIKey: LGVQNGXMYBTPLA-CSRBYPKVSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human Somatostatin receptor type 1 (sst1) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1077.25
Compound (SMILES): CN(C)CCNC(=O)O[C@@H]1C[C@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N2C1
InChIKey: GHKLZOPUCYNDCD-SJSJVHPDSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human Somatostatin receptor type 1 (sst1) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1089.31
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2C[C@@H](OC(=O)NCCN)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O
InChIKey: VMZMNAABQBOLAK-DBILLSOUSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human Somatostatin receptor type 1 (sst1) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 1047.23
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](Cc2cccnc2)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: UNAWBWKMKCINLS-SKBYNKKQSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards cloned human somatostatin 1 (hsst) receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1033.25
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(C)(C)SSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC1=O
InChIKey: AZWRXXBRHTVTIO-BILPEMFQSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards cloned human somatostatin 1 (hsst) receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1074.34
Compound (SMILES): CC(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: FJNBXXULMYFNBZ-VLPHIQKWSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards cloned human somatostatin 1 (hsst) receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 941.15, ALogP -0.88, HBA 13, HBD 12, PSA 329.06, QED 0.07
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC1=O
InChIKey: MIUXMABDESTPBG-WGDCJJTQSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards cloned human somatostatin 1 (hsst) receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1046.29
Compound (SMILES): CC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC1=O
InChIKey: JEDSJNJJPRACAZ-DBZGCQKLSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards cloned human somatostatin 1 (hsst) receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1032.26
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC1=O
InChIKey: PUDHBTGHUJUUFI-CHCYPAMJSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards cloned human somatostatin 1 (hsst) receptor
Measurement: IC50 = 2163 nM (pChEMBL 5.670000076293945)
Descriptors: MW 1096.35
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: JNMPZUZCPFIJGJ-XQLDPLCWSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards cloned human somatostatin 1 (hsst) receptor
Measurement: IC50 = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1078.33
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](Cc2cccnc2)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: DOGBGARZKYJWBW-QCVMXTKJSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards cloned human somatostatin 1 (hsst) receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1049.25
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](Cc2cccnc2)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: UNAWBWKMKCINLS-AILJGODESA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards cloned human somatostatin 1 (hsst) receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1033.25
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: GSJQRVOGSIPXIA-CVUOCSEZSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Inhibition of eledoisin binding to NK-2 receptor in rat vas deferens
Measurement: Kd = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 803, ALogP 1.45, HBA 8, HBD 7, PSA 224.69, QED 0.14
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HOUZPIDCIQWWLS-QKUYTOGTSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Inhibition of eledoisin binding to NK-2 receptor in rat vas deferens
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 762.93, ALogP 0.57, HBA 8, HBD 8, PSA 233.48, QED 0.13
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CCSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC1=O
InChIKey: AHVQZEHMMJUEJS-GPMVARAYSA-N
Target: Atrial natriuretic peptide receptor 2 (SINGLE PROTEIN), Bos taurus
UniProt: P46197
Assay: Binding affinity was determined based on the displacement of [125]r-ANF (99-126) from binding sites on bovine adrenal zona glomerulosa cell membranes (Atrionatriuretic peptide receptor B)
Measurement: IC50 = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 2360.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@@H](CC(=O)OC)C(=O)O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: OUNSCTDXFHGEAR-RYCUOSIHSA-N
Target: Atrial natriuretic peptide receptor 2 (SINGLE PROTEIN), Bos taurus
UniProt: P46197
Assay: Binding affinity was determined based on the displacement of [125]r-ANF (99-126) from binding sites on bovine adrenal zona glomerulosa cell membranes (Atrionatriuretic peptide receptor B)
Measurement: IC50 = 8.67 nM (pChEMBL 8.0600004196167)
Descriptors: MW 2447.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CS)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NC(=O)N[C@@H](CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)O
InChIKey: IQVLEFRMMNCKAU-OXEZFZSSSA-N
Target: Atrial natriuretic peptide receptor 2 (SINGLE PROTEIN), Bos taurus
UniProt: P46197
Assay: Binding affinity was determined based on the displacement of [125]r-ANF (99-126) from binding sites on bovine adrenal zona glomerulosa cell membranes (Atrionatriuretic peptide receptor B)
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 2432.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NC(=O)N[C@@H](CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)O
InChIKey: QCOMFBULFCHDLM-XJYKPDFSSA-N
Target: Atrial natriuretic peptide receptor 2 (SINGLE PROTEIN), Bos taurus
UniProt: P46197
Assay: Binding affinity was determined based on the displacement of [125]r-ANF (99-126) from binding sites on bovine adrenal zona glomerulosa cell membranes (Atrionatriuretic peptide receptor B)
Measurement: IC50 = 28.77 nM (pChEMBL 7.539999961853027)
Descriptors: MW 2488.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: GFWHYODEHYQJQC-OXEZFZSSSA-N
Target: Atrial natriuretic peptide receptor 2 (SINGLE PROTEIN), Bos taurus
UniProt: P46197
Assay: Binding affinity was determined based on the displacement of [125]r-ANF (99-126) from binding sites on bovine adrenal zona glomerulosa cell membranes (Atrionatriuretic peptide receptor B)
Measurement: IC50 = 6.17 nM (pChEMBL 8.210000038146973)
Descriptors: MW 2433.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)(C)S
InChIKey: QVTKGYKEYRBLMY-ARRFXYIJSA-N
Target: Atrial natriuretic peptide receptor 2 (SINGLE PROTEIN), Bos taurus
UniProt: P46197
Assay: Binding affinity was determined based on the displacement of [125]r-ANF (99-126) from binding sites on bovine adrenal zona glomerulosa cell membranes (Atrionatriuretic peptide receptor B)
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 2461.71
Compound (SMILES): C[C@]12CCC(=O)C=C1C[C@H](CCc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: WFSMLUZTOHJLKX-HXTWUXIJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by Lineweaver- Burk plots analysis in presence of [1beta-3H]androstenedione
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 390.57, ALogP 5.95, HBA 2, HBD 0, PSA 34.14, QED 0.64
Compound (SMILES): C[C@]12CCC(=O)C=C1C[C@H](Cc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: HQCZIACCVMWDJB-QUIBULTISA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by Lineweaver- Burk plots analysis in presence of [1beta-3H]androstenedione
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 376.54, ALogP 5.56, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): C[C@]12CCC(=O)C=C1C[C@@H](CCCc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: YGTKDYTYEJUJDJ-UELGWYSCSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent binding affinity for human placental Cytochrome P450 19A1
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 404.59, ALogP 6.34, HBA 2, HBD 0, PSA 34.14, QED 0.59
Compound (SMILES): C[C@]12CC[C@H]3[C@@H]([C@H](Cc4ccccc4)CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: HMEDDHFFBWFEGG-XGPYINPKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by Lineweaver- Burk plots analysis in presence of [1beta-3H]androstenedione
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 378.56, ALogP 5.35, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): C[C@]12CC[C@H]3[C@@H]([C@H](CCc4ccccc4)CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: PFTHDRWWQWGYOW-RQYVQDPVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent binding affinity for human placental Cytochrome P450 19A1
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 392.58, ALogP 5.74, HBA 2, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C
InChIKey: VKJFDINBGLGOFB-FWEHEUNISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of the Compound was tested against HIV protease enzyme.
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 580.73, ALogP 2.93, HBA 6, HBD 4, PSA 137.07, QED 0.32
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2cccc(-c3ccccc3)c2)CSSC[C@@H](C(=O)N[C@@H](Cc2cccc(-c3ccccc3)c2)C(N)=O)NC1=O
InChIKey: WSIDMKYDPMGKFR-RPJSUCKCSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards cloned human somatostatin 1 (hsst) receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1229.54
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC1=O
InChIKey: ZOMSBDGROUKRPM-CJFIQRKLSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards cloned human somatostatin 1 (hsst) receptor
Measurement: IC50 = 3219 nM (pChEMBL 5.489999771118164)
Descriptors: MW 1158.42
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](Cc2cccc(-c3ccccc3)c2)C(N)=O)NC1=O
InChIKey: KPCJEVXRLXFFET-AMAQRKRHSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards cloned human somatostatin 1 (hsst) receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1203.51
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](Cc2cccc(-c3ccccc3)c2)C(N)=O)NC1=O
InChIKey: YMTIQEBOOSGDTN-NQBOEVRASA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards cloned human somatostatin 1 (hsst) receptor
Measurement: IC50 = 1086 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1192.48
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2cccc(-c3ccccc3)c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: SOIZLKKYYDTKOS-NQBOEVRASA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards cloned human somatostatin 1 (hsst) receptor
Measurement: IC50 = 1008 nM (pChEMBL 6)
Descriptors: MW 1192.48
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2cccc(-c3ccccc3)c2)CSSC[C@@H](C(=O)N[C@@H](Cc2cccc(-c3ccccc3)c2)C(N)=O)NC1=O
InChIKey: VQXYUOQZXRTULA-NEZYABMDSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards cloned human somatostatin 1 (hsst) receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1218.52
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC1=O
InChIKey: BMLPGCYZXNMZMO-WUIGHQTRSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards cloned human somatostatin 1 (hsst) receptor
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 1143.41
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)NC(C)(C)C)NC1=O
InChIKey: TUPWCVWVVXSIMI-QQCZIGDVSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards cloned human somatostatin 1 (hsst) receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1051.35
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(-c3ccccc3)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: YTZVGVXWQDGVOY-DQXQZFOJSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards cloned human somatostatin 1 (hsst) receptor
Measurement: IC50 = 1439 nM (pChEMBL 5.840000152587891)
Descriptors: MW 1218.52
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: IIPVGTZFCTXYKD-DKTJNCSGSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards cloned human somatostatin 1 (hsst) receptor
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 1158.42
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: WASLGBPOQJKRMS-UIKDDGOGSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards cloned human somatostatin 1 (hsst) receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1192.48
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](N)Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O
InChIKey: LRAMNPPCADSQNL-RXIIPPPASA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards cloned human somatostatin 1 (hsst) receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1317
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: NPJIOCBFOAHEDO-OMXLYACXSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards cloned human somatostatin 1 (hsst) receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 808.98, ALogP 1.97, HBA 8, HBD 8, PSA 227.85, QED 0.1
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: AXVKTGVAIQSFOE-WUIGHQTRSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards cloned human somatostatin 1 (hsst) receptor
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 1127.41
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: UNNCSLBEGAGSLK-VBZKRKQUSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards cloned human somatostatin 1 (hsst) receptor
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1177.47
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: DBZHWOVQFPSFOG-SWSMWNIISA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards cloned human somatostatin 1 (hsst) receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1166.44
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: JSIMFWAQUQEZTL-XUZKLCGWSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards cloned human somatostatin 1 (hsst) receptor
Measurement: IC50 = 1025 nM (pChEMBL 5.989999771118164)
Descriptors: MW 1234.52
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O
InChIKey: LRAMNPPCADSQNL-VNUJUEPFSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards cloned human somatostatin 1 (hsst) receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1317
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(C)C)N2C=C[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@](C)(c3cccc4ccccc34)NC(=O)[C@H](CCC(N)=O)NC1=O)C2=O
InChIKey: GDQSRKJCPHKNRU-FOXAOFGYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Inhibition of eledoisin binding to NK-2 receptor in rat vas deferens
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 797.98, ALogP 2.16, HBA 8, HBD 6, PSA 208.9, QED 0.17
Compound (SMILES): N[C@@H](C(=O)N1CCC[C@H]1C(=O)NC[C@H]1CC[C@H](N)CC1)C(c1ccccc1)c1ccccc1
InChIKey: SEBIKUOIXHBWMY-ZVEUQFOJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 448.61, ALogP 2.77, HBA 4, HBD 3, PSA 101.45, QED 0.61
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(C)C)N2C=C[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCC(N)=O)NC1=O)C2=O
InChIKey: SMJMIHPLRYWRMV-KNIJDKHRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Inhibition of eledoisin binding to NK-2 receptor in rat vas deferens
Measurement: Kd = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 786.96, ALogP 1.18, HBA 8, HBD 7, PSA 224.69, QED 0.14
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@@H](CCSCCSCC[C@@H]2NC(=O)[C@H](CC(C)C)N3C=C[C@@H](NC(=O)[C@H](Cc4ccccc4)N(C)C(=O)[C@@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCC(N)=O)NC2=O)C3=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]2C=CN1C2=O
InChIKey: LMCOMIDLRGMFCZ-WGYBZKGQSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Inhibition of eledoisin binding to NK-2 receptor in rat vas deferens
Measurement: Kd = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 1599.95
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(C)C)N2C=C[C@@H](NC(=O)[C@H](Cc3ccccc3)N(C)C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCC(N)=O)NC1=O)C2=O
InChIKey: BSLJSMNNFQAERZ-XQBMAHTHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Inhibition of eledoisin binding to NK-2 receptor in rat vas deferens
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 800.98, ALogP 1.52, HBA 8, HBD 6, PSA 215.9, QED 0.16
Compound (SMILES): O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OP(=O)(O)O
InChIKey: GKDKOMAJZATYAY-XCMZKKERSA-N
Target: Inositol-trisphosphate 3-kinase A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17105
Assay: Binding affinity against recombinant plasmid rat brain IP3K by overexpressing in Escherichia coli
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 420.09, ALogP -3.48, HBA 9, HBD 9, PSA 260.97, QED 0.19