lovingscience/chembl-v37-raw-activities huggingface dataset:
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)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: UTXUNQJCIJXTTP-ZXTFRPFZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards cloned human somatostatin 2 (hsst) receptor
Measurement: IC50 = 797 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1170.81
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](C(N)=O)[C@@H](C)O
InChIKey: BQQAFUIHJKWSBW-MERDQZKQSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards cloned human somatostatin 2 (hsst) receptor
Measurement: IC50 = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 1220.87
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: KTIGNXBRZAWHJO-HVPGKEBDSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards cloned human somatostatin 2 (hsst) receptor
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1194.45
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](C(N)=O)[C@@H](C)O
InChIKey: BQQAFUIHJKWSBW-BQLUMLOISA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards cloned human somatostatin 2 (hsst) receptor
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 1220.87
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](Cc3ccc(O)cc3)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O)C2=O
InChIKey: OZKMIBSHXHXREB-JTZJCOQBSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Tested for antagonist activity toward NK-3 receptor in rat portal vein against the agonist eledoisin
Measurement: Kd = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 820.97, ALogP -0.48, HBA 10, HBD 8, PSA 258.23, QED 0.14
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](C)NC1=O
InChIKey: UOZNHCRYDKDJFS-UOFLAKNYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human Somatostatin receptor type 2 (sst2) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1580.81
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](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: XOOYWFHODVEJSJ-HKAUCOMESA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human Somatostatin receptor type 2 (sst2) 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](C)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: QWCYXACOKNVCPA-AWNVDPIYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human Somatostatin receptor type 2 (sst2) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 1521.79
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human Somatostatin receptor type 2 (sst2) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 0.07943 nM (pChEMBL 10.100000381469727)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human Somatostatin receptor type 2 (sst2) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human Somatostatin receptor type 2 (sst2) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human Somatostatin receptor type 2 (sst2) 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human Somatostatin receptor type 2 (sst2) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human Somatostatin receptor type 2 (sst2) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human Somatostatin receptor type 2 (sst2) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 0.07943 nM (pChEMBL 10.100000381469727)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human Somatostatin receptor type 2 (sst2) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human Somatostatin receptor type 2 (sst2) 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: L-selectin (SINGLE PROTEIN), Mus musculus
UniProt: P18337
Assay: Blocking activity using seletin-IgG chimeras in a Selectin L competitive binding assay.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 828.19, ALogP 7.21, HBA 9, HBD 7, PSA 203.75, QED 0.03
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), Rattus norvegicus
UniProt: P10608
Assay: Inhibition of 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=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: In vitro ability to inhibit solubilized, partially purified, rat liver HMG-CoA reductase
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
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-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against human Alpha-1b adrenergic receptor was evaluated by cloned receptor binding assay
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 505.04, ALogP 3.93, HBA 6, HBD 0, PSA 83.99, QED 0.4
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), Rattus norvegicus
UniProt: P22443
Assay: Inhibition of aromatase in rat mammary tumor
Measurement: Ki = 18 nM (pChEMBL 7.75)
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: Inhibition of aromatase cytochrome P450 19A1
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
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: Competitive inhibition of human aromatase extracted from placental microsomes by Lineweaver- Burk plots analysis in presence of [1beta-3H]androstenedione
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 376.54, ALogP 5.56, HBA 2, HBD 0, PSA 34.14, QED 0.68
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 human plasma renin
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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 human plasma renin
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 689.85, ALogP 3.47, HBA 8, HBD 4, PSA 162.95, QED 0.18
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards cloned human somatostatin 2 (hsst) receptor
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards cloned human somatostatin 2 (hsst) receptor
Measurement: IC50 = 34.7 nM (pChEMBL 7.460000038146973)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human Somatostatin receptor type 2 (sst2) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human Somatostatin receptor type 2 (sst2) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human Somatostatin receptor type 2 (sst2) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human Somatostatin receptor type 2 (sst2) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human Somatostatin receptor type 2 (sst2) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human Somatostatin receptor type 2 (sst2) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human Somatostatin receptor type 2 (sst2) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human Somatostatin receptor type 2 (sst2) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human Somatostatin receptor type 2 (sst2) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards cloned human somatostatin 2 (hsst) receptor
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards cloned human somatostatin 2 (hsst) receptor
Measurement: IC50 = 2546 nM (pChEMBL 5.590000152587891)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards cloned human somatostatin 2 (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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards cloned human somatostatin 2 (hsst) receptor
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards cloned human somatostatin 2 (hsst) receptor
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards cloned human somatostatin 2 (hsst) receptor
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards cloned human somatostatin 2 (hsst) receptor
Measurement: IC50 = 34.8 nM (pChEMBL 7.460000038146973)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards cloned human somatostatin 2 (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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards cloned human somatostatin 2 (hsst) receptor
Measurement: IC50 = 566 nM (pChEMBL 6.25)
Descriptors: MW 1033.25
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-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Tested for antagonist activity toward NK-1 receptor in guinea pig ileum against the agonist eledoisin (mean +/-, n=4)
Measurement: Kd = 1995.26 nM (pChEMBL 5.699999809265137)
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 3 (SINGLE PROTEIN), Mus musculus
UniProt: P70180
Assay: Binding affinity was determined based on the displacement of [125]r-ANF (99-126) from binding sites on mouse fibroblasts (NIH 3T3) cells (Atrionatriuretic peptide receptor C).
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
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 3 (SINGLE PROTEIN), Mus musculus
UniProt: P70180
Assay: Binding affinity was determined based on the displacement of [125]r-ANF (99-126) from binding sites on mouse fibroblasts (NIH 3T3) cells (Atrionatriuretic peptide receptor C).
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
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 3 (SINGLE PROTEIN), Mus musculus
UniProt: P70180
Assay: Binding affinity was determined based on the displacement of [125]r-ANF (99-126) from binding sites on mouse fibroblasts (NIH 3T3) cells (Atrionatriuretic peptide receptor C).
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
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 3 (SINGLE PROTEIN), Mus musculus
UniProt: P70180
Assay: Binding affinity was determined based on the displacement of [125]r-ANF (99-126) from binding sites on mouse fibroblasts (NIH 3T3) cells (Atrionatriuretic peptide receptor C).
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
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 3 (SINGLE PROTEIN), Mus musculus
UniProt: P70180
Assay: Binding affinity was determined based on the displacement of [125]r-ANF (99-126) from binding sites on mouse fibroblasts (NIH 3T3) cells (Atrionatriuretic peptide receptor C).
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
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 3 (SINGLE PROTEIN), Mus musculus
UniProt: P70180
Assay: Binding affinity was determined based on the displacement of [125]r-ANF (99-126) from binding sites on mouse fibroblasts (NIH 3T3) cells (Atrionatriuretic peptide receptor C).
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
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: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 40.18 nM (pChEMBL 7.400000095367432)
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: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 44.46 nM (pChEMBL 7.349999904632568)
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: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 207.97 nM (pChEMBL 6.679999828338623)
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: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 39.54 nM (pChEMBL 7.400000095367432)
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: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 35.97 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]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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards cloned human somatostatin 2 (hsst) receptor
Measurement: IC50 = 1812 nM (pChEMBL 5.739999771118164)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards cloned human somatostatin 2 (hsst) receptor
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards cloned human somatostatin 2 (hsst) receptor
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards cloned human somatostatin 2 (hsst) receptor
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards cloned human somatostatin 2 (hsst) receptor
Measurement: IC50 = 824 nM (pChEMBL 6.079999923706055)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards cloned human somatostatin 2 (hsst) receptor
Measurement: IC50 = 669 nM (pChEMBL 6.170000076293945)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards cloned human somatostatin 2 (hsst) receptor
Measurement: IC50 = 35.3 nM (pChEMBL 7.449999809265137)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards cloned human somatostatin 2 (hsst) receptor
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards cloned human somatostatin 2 (hsst) receptor
Measurement: IC50 = 793 nM (pChEMBL 6.099999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards cloned human somatostatin 2 (hsst) receptor
Measurement: IC50 = 77.2 nM (pChEMBL 7.110000133514404)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards cloned human somatostatin 2 (hsst) receptor
Measurement: IC50 = 46.1 nM (pChEMBL 7.340000152587891)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards cloned human somatostatin 2 (hsst) receptor
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards cloned human somatostatin 2 (hsst) receptor
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards cloned human somatostatin 2 (hsst) receptor
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards cloned human somatostatin 2 (hsst) receptor
Measurement: IC50 = 75.9 nM (pChEMBL 7.119999885559082)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards cloned human somatostatin 2 (hsst) receptor
Measurement: IC50 = 82.5 nM (pChEMBL 7.079999923706055)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards cloned human somatostatin 2 (hsst) receptor
Measurement: IC50 = 48.2 nM (pChEMBL 7.320000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards cloned human somatostatin 2 (hsst) receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1317
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: Binding affinity towards thrombin
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 448.61, ALogP 2.77, HBA 4, HBD 3, PSA 101.45, QED 0.61
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-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Tested for antagonist activity toward NK-1 receptor in guinea pig ileum against the agonist eledoisin
Measurement: Kd = 100 nM (pChEMBL 7)
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-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Tested for antagonist activity toward NK-1 receptor in guinea pig ileum against the agonist eledoisin
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
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](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1O
InChIKey: CIPFCGZLFXVXBG-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 = 39400 nM (pChEMBL 4.409999847412109)
Descriptors: MW 500.07, ALogP -3.37, HBA 10, HBD 10, PSA 307.5, QED 0.15
Compound (SMILES): O=P(O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H]1O
InChIKey: RURWIJNHQMXJDV-GBKPYZKPSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of acid sphingomyelinase in human HuH7 cell lysate using NBD-sphingomyelin as substrate after 30 mins by TLC based fluorescence assay
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 420.09, ALogP -3.48, HBA 9, HBD 9, PSA 260.97, QED 0.19
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-QXDHOACBSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Tested for antagonist activity toward NK-3 receptor in rat portal vein against the agonist eledoisin
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): 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-JJOFHSMJSA-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 828.19, ALogP 7.21, HBA 9, HBD 7, PSA 203.75, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@H](CO[C@@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)N[C@H](CCC(=O)O)C(=O)NC
InChIKey: AMQIBXWOWKDTLX-KXBKCHCASA-N
Target: L-selectin (SINGLE PROTEIN), Mus musculus
UniProt: P18337
Assay: Blocking activity using selectin-IgG chimeras in a Selectin L competitive binding assay.
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 828.19, ALogP 7.21, HBA 9, HBD 7, PSA 203.75, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@@H](CO[C@@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)N[C@H](CCC(=O)O)C(=O)NC
InChIKey: AMQIBXWOWKDTLX-XCENQMLDSA-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 828.19, ALogP 7.21, HBA 9, HBD 7, PSA 203.75, QED 0.03
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: XCVUOCMQYKSJJR-IGRGDXOOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV Protease enzyme.(by Dixon analysis)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 595.7, ALogP 1.15, HBA 7, HBD 5, PSA 180.16, QED 0.24
Compound (SMILES): C[C@]12CCC[C@@H](O)C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: UTCSOFZAESZNST-DQXCSHPPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant for aromatase inhibition, was obtained by Dixon plot
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): C[C@]12CCC[C@H](O)C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: UTCSOFZAESZNST-BMSLSITRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant for aromatase inhibition, was obtained by Dixon plot
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(-c2ccccc2)cc1
InChIKey: HJCJROZGITWYJY-RTBURBONSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE uptake by Norepinephrine transporter of rat occipital cortex synaptosomes
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 309.41, ALogP 3.56, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): C#Cc1ccc([C@H]2CCN(C)C[C@H]2C(=O)OC)cc1
InChIKey: WDZZOOWETOTPBN-HUUCEWRRSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE uptake by Norepinephrine transporter of rat occipital cortex synaptosomes
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 257.33, ALogP 1.88, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): C=CCc1ccc([C@H]2CCN(C)C[C@H]2C(=O)OC)cc1
InChIKey: DGCNABOMMDHQQW-HZPDHXFCSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE uptake by Norepinephrine transporter of rat occipital cortex synaptosomes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 273.38, ALogP 2.62, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1cccc2ccccc12
InChIKey: XSRSKEDPEQKTOJ-IAGOWNOFSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE uptake by Norepinephrine transporter of rat occipital cortex synaptosomes
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 283.37, ALogP 3.05, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): C=Cc1ccc([C@H]2CCN(C)C[C@H]2C(=O)OC)cc1
InChIKey: YMHAJNFBGPQDLD-HUUCEWRRSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE uptake by Norepinephrine transporter of rat occipital cortex synaptosomes
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 259.35, ALogP 2.54, HBA 3, HBD 0, PSA 29.54, QED 0.78
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)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)CSSC[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: HEZIQDLPGIHFDN-CSTIFMARSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P70180
Assay: Binding affinity was determined based on the displacement of [125]r-ANF (99-126) from binding sites on mouse fibroblasts (NIH 3T3) cells (Atrionatriuretic peptide receptor C).
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 2906.27
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)[C@@H](N)CSSC[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: KRQONCIVYDQIBQ-MZEVGAHSSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P70180
Assay: Binding affinity was determined based on the displacement of [125]r-ANF (99-126) from binding sites on mouse fibroblasts (NIH 3T3) cells (Atrionatriuretic peptide receptor C).
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 2375.69