lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIKey: MHBUIIAEHBZHRZ-LMBBXFTPSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor
Measurement: IC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 886.11, ALogP 1.45, HBA 9, HBD 10, PSA 306.24, QED 0.03
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCCCCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: MZPZCMDHKGWGOG-SIYVBAGBSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor
Measurement: IC50 > 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 2311.82
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(=O)O)C(C)C
InChIKey: FDJKPZZLRICSTB-IUBBOYHGSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor
Measurement: IC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 2083.61
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCNC(=O)CCCCCN4/C(=C/C=C/C=C/C5=[N+](CC)c6ccc(S(=O)(=O)O)cc6C5(C)C)C(C)(C)c5cc(S(=O)(=O)[O-])ccc54)cc3)nc2n(CCC)c1=O
InChIKey: NBSRJJANZVWSHX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 1067.3
Compound (SMILES): CC1(C)C(/C=C/C2=C(N3CCC(C(=O)NO)(S(=O)(=O)c4ccc(Oc5ccc(OC(F)(F)F)cc5)cc4)CC3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21
InChIKey: OLQSPMWFVKDWRQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1151.36
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)N[C@H](CCCN=C(N)N)C(=O)O)C1=O
InChIKey: CPACMRSWYNTECZ-AEEJWFFFSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human cloned Bradykinin receptor B2 expressed in CHO cells by [3H]bradykinin displacement.
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 1285.46
Compound (SMILES): C[N+]1=C2CCCN2CCC1.[I-]
InChIKey: PSSWYOSOAHMCJL-UHFFFAOYSA-M
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 139.22, ALogP 0.53, HBA 1, HBD 0, PSA 6.25, QED 0.44
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCCCCCCCCNC(=O)NCCCC[C@H](NC(=O)Cc4csc(=N)n4C)C(=O)N[C@@H](Cc4cn(Cc5ccccc5)c[n+]4C)C(=O)NC4CCN(C)CC4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: KUDFPXVGQHWSJN-NTGUUYCISA-O
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-pE13F from human apelin receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1405.89
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCCCCCCCCNC(=O)NCCCC[C@H](NC(=O)Cc4csc(=N)n4C)C(=O)N[C@@H](Cc4cn(Cc5ccccc5)cn4)C(=O)NC4CC[N+](C)(C)CC4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: WBBOIFYOAYRKBH-NTGUUYCISA-O
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-pE13F from human apelin receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1405.89
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCCCCCCCCNC(=O)NCCCC[C@H](NC(=O)Cc4csc(=N)n4C)C(=O)N[C@@H](Cc4cn(Cc5ccccc5)cn4)C(=O)NC4CCN(C)CC4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: UGDSSONXTKPDRJ-TVHLTLAGSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-pE13F from human apelin receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1390.85
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCCCCCCCCNC(=O)NCCCC[C@H](NC(=O)Cc4csc(=N)[nH]4)C(=O)N[C@@H](Cc4cn(Cc5ccccc5)cn4)C(=O)NC4CCN(C)CC4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: MZSXCOUMVALANT-OBXNHJGZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-pE13F from human apelin receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 1376.83
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCC[C@H](NC(=O)Cc4csc(=N)n4C)C(=O)N[C@@H](Cc4cn(Cc5ccccc5)cn4)C(=O)NC4CCN(C)CC4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: DNZNOYVGGKZKRX-WLTNIFSVSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-pE13F from human apelin receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 1164.49
Compound (SMILES): CC(C)(C)[C@H](N)C(=O)N1CCCC1
InChIKey: QYYWFIOBVXLDLZ-MRVPVSSYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro test for inhibitory activity against human dipeptidyl peptidase IV.
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 184.28, ALogP 0.98, HBA 2, HBD 1, PSA 46.33, QED 0.66
Compound (SMILES): O=C([C@H](CO)NCc1ccccc1)N1CCCC1
InChIKey: KCSXMDMRJLPBGK-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro test for inhibitory activity against human dipeptidyl peptidase IV.
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 248.33, ALogP 0.76, HBA 3, HBD 2, PSA 52.57, QED 0.81
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC1
InChIKey: DVIJKDQHHXCVIE-INIZCTEOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro test for inhibitory activity against human dipeptidyl peptidase IV.
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 333.43, ALogP 2.03, HBA 4, HBD 2, PSA 84.66, QED 0.71
Compound (SMILES): NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC1
InChIKey: IVGUMMQWOYAKKB-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro test for inhibitory activity against human dipeptidyl peptidase IV.
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 319.4, ALogP 1.64, HBA 4, HBD 2, PSA 84.66, QED 0.8
Compound (SMILES): CNC(C(=O)N1CCCC1)[C@H](C)O
InChIKey: KGGWYWXAHSYOAT-JAMMHHFISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro test for inhibitory activity against human dipeptidyl peptidase IV.
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 186.25, ALogP -0.42, HBA 3, HBD 2, PSA 52.57, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C#N
InChIKey: MWPYFGLASMUYAV-GUBZILKMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro test for inhibitory activity against human dipeptidyl peptidase IV.
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 209.29, ALogP 0.87, HBA 3, HBD 1, PSA 70.12, QED 0.75
Compound (SMILES): N[C@@H](CCC(=O)OCc1ccccc1)C(=O)N1CCCC1
InChIKey: GPWXZNURISPQSV-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro test for inhibitory activity against human dipeptidyl peptidase IV.
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 290.36, ALogP 1.46, HBA 4, HBD 1, PSA 72.63, QED 0.81
Compound (SMILES): N[C@H](C(=O)N1CCCC1)c1ccccc1
InChIKey: FBRZMKJGUPQVSF-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro test for inhibitory activity against human dipeptidyl peptidase IV.
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 204.27, ALogP 1.31, HBA 2, HBD 1, PSA 46.33, QED 0.79
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1C(F)(F)F
InChIKey: LGAONDQLIXMRFT-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of [3H](+)-PN200-110 binding to L-type calcium channel 1,4-DHP binding site of rat ventricular myocytes
Measurement: Ki = 86.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 607.8, ALogP 9.92, HBA 5, HBD 1, PSA 64.63, QED 0.12
Compound (SMILES): CCCCCCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1C(F)(F)F
InChIKey: VTWLUKJUJHDRPR-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of [3H](+)-PN200-110 binding to L-type calcium channel 1,4-DHP binding site of rat ventricular myocytes
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 467.53, ALogP 6.02, HBA 5, HBD 1, PSA 64.63, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1C(F)(F)F
InChIKey: KCFFSPGWVXTLRI-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of [3H](+)-PN200-110 binding to L-type calcium channel 1,4-DHP binding site of rat ventricular myocytes
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 551.69, ALogP 8.36, HBA 5, HBD 1, PSA 64.63, QED 0.17
Compound (SMILES): CCCCCCCCCCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1C(F)(F)F
InChIKey: PRWXRQIEOLXETF-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of [3H](+)-PN200-110 binding to L-type calcium channel 1,4-DHP binding site of rat ventricular myocytes
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 523.64, ALogP 7.58, HBA 5, HBD 1, PSA 64.63, QED 0.2
Compound (SMILES): CCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1C(F)(F)F
InChIKey: NMUVIUSWLTWQPR-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of [3H](+)-PN200-110 binding to L-type calcium channel 1,4-DHP binding site of rat ventricular myocytes
Measurement: Ki = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 411.42, ALogP 4.46, HBA 5, HBD 1, PSA 64.63, QED 0.55
Compound (SMILES): CCCCCCCCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1C(F)(F)F
InChIKey: WNZSIOAMVFVJEC-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of [3H](+)-PN200-110 binding to L-type calcium channel 1,4-DHP binding site of rat ventricular myocytes
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 495.58, ALogP 6.8, HBA 5, HBD 1, PSA 64.63, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)N(Cc3ccccc3)C(=S)C[C@H]12
InChIKey: OVFVVPNJKQOVDQ-KKUQBAQOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 binding to cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 575.74, ALogP 4.91, HBA 5, HBD 3, PSA 106.77, QED 0.35
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2CN(Cc3ccccc3)CC[C@@H]12
InChIKey: CNIFEKSWYJQXLP-PKTNWEFCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 binding to cholecystokinin type A receptor of rat pancreas
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 531.7, ALogP 4.42, HBA 5, HBD 3, PSA 89.7, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2CN(Cc3ccccc3)C(=O)C[C@H]12
InChIKey: HZERTLNBHOHXEE-GMQQYTKMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 binding to cholecystokinin type A receptor of rat pancreas
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 545.68, ALogP 3.94, HBA 5, HBD 3, PSA 106.77, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=S)N(Cc3ccccc3)C(=S)C[C@H]12
InChIKey: WUSUWRIHKIOQOP-KKUQBAQOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 binding to cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 591.8, ALogP 5.07, HBA 5, HBD 3, PSA 89.7, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=S)N(Cc3ccccc3)C(=S)C[C@@H]12
InChIKey: WUSUWRIHKIOQOP-ZNZIZOMTSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 binding to cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 591.8, ALogP 5.07, HBA 5, HBD 3, PSA 89.7, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2CN(Cc3ccccc3)C(=O)C[C@@H]12
InChIKey: HZERTLNBHOHXEE-PVHODMMVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 binding to cholecystokinin type A receptor of rat pancreas
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 545.68, ALogP 3.94, HBA 5, HBD 3, PSA 106.77, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=S)C[C@@H]12
InChIKey: OVFVVPNJKQOVDQ-ZNZIZOMTSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 binding to cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 2.83 nM (pChEMBL 8.550000190734863)
Descriptors: MW 575.74, ALogP 4.91, HBA 5, HBD 3, PSA 106.77, QED 0.35
Compound (SMILES): CO[C@@H]1C[C@H]2[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)CCCN2C(=O)N1Cc1ccccc1
InChIKey: LRFJEKQGCQEJLY-WXIAYYLYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 binding to cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 575.71, ALogP 4.55, HBA 5, HBD 3, PSA 116, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)CC[C@@H]12
InChIKey: IMWMUTIUKLDZRB-PVHODMMVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 binding to cholecystokinin type A receptor of rat pancreas
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 545.68, ALogP 4.58, HBA 4, HBD 3, PSA 106.77, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=S)N(Cc3ccccc3)C(=O)C[C@@H]12
InChIKey: XCJKSJQOSBEHKV-ZNZIZOMTSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 binding to cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 575.74, ALogP 4.27, HBA 5, HBD 3, PSA 106.77, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=S)N(Cc3ccccc3)C(=O)C[C@H]12
InChIKey: XCJKSJQOSBEHKV-KKUQBAQOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 binding to cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 575.74, ALogP 4.27, HBA 5, HBD 3, PSA 106.77, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@H]12
InChIKey: XMLAYVLIWWLAHY-TZRRMPRUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity by competitive inhibition of the radioligand [3H]pCCK-8 at Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 = 65.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 520.63, ALogP 3.62, HBA 5, HBD 2, PSA 108.05, QED 0.58
Compound (SMILES): COC(=O)[C@@H]1C2CCCC(C[C@@H]1c1ccccc1)N2C
InChIKey: BKQAVNYMOZGBMJ-KNIAUWFNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter in rat caudate putamen tissue using [3H]WIN-35428 radioligand.
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 273.38, ALogP 2.82, HBA 3, HBD 0, PSA 29.54, QED 0.78
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)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIKey: QDSIURMOHBBWLV-LWFLANIVSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 800.95, ALogP 2.14, HBA 10, HBD 6, PSA 218.49, QED 0.09
Compound (SMILES): CNc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)cc1
InChIKey: CSDUXVHBRBCELM-ZWFUSLOXSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human somatostatin receptor type 1 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1271.53
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](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RVVVGJHCYXTVSP-YHNKUTPCSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human somatostatin receptor type 1 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 1095.31
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(N)=O)CSSC[C@@H](C(=O)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)NC1=O
InChIKey: AUSJXPHBBAYKTR-HFEZEVQOSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human somatostatin receptor type 1 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1209.42
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]([C@@H](C)c2c[nH]c3ccccc23)NC1=O
InChIKey: NFBDMPAOLWSSQX-CKYWPXPQSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human somatostatin receptor type 1 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1180.42
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)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)NC1=O
InChIKey: OKHBWYBPTMVZRR-GXRWHMPXSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human somatostatin receptor type 1 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 1166.39
Compound (SMILES): C[C@H](c1c[nH]c2ccccc12)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: YPLMANLAHPOVGA-VGLAWRBQSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human somatostatin receptor type 1 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 1093.34
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(N)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: VUQNPLGWWWUULY-YHNKUTPCSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human somatostatin receptor type 1 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 1094.33
Compound (SMILES): CNc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)cc1
InChIKey: WYHYHVQLIDRPFA-OFJRXYJISA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human somatostatin receptor type 1 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1314.56
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)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)NC1=O
InChIKey: NYSRSUOUMRCIKK-WBRFOHFNSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human somatostatin receptor type 1 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1003.22
Compound (SMILES): CNc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC2=O)cc1
InChIKey: WYHYHVQLIDRPFA-YQXKLVSASA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human somatostatin receptor type 1 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1314.56
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: VKVSHCPBUUOPOM-LNSUGITLSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human somatostatin receptor type 1 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 1252.49
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(N)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: INIDHAIJIOSPRG-OPAIHCLNSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human somatostatin receptor type 1 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1300.53
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(N)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RFXLLPADCZHIPV-WAUBENIFSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human somatostatin receptor type 1 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1137.36
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(N)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: CGKCQZCBEXFSFW-UWQWSZFXSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human somatostatin receptor type 1 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 1257.51
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(N)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: CGKCQZCBEXFSFW-UGSZBLCHSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human somatostatin receptor type 1 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1257.51
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](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LWKOEELVPGZRCE-YQARFWONSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human somatostatin receptor type 1 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1242.49
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)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)NC1=O
InChIKey: NYSRSUOUMRCIKK-KANKLUHSSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human Somatostatin receptor type 1 using 125I-[Leu8,DTrp22,Tyr25]SRIF-28 as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1003.22
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)c2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: YPLMANLAHPOVGA-YHFOCHPGSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human somatostatin receptor type 1 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1093.34
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](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RVVVGJHCYXTVSP-UCZSTRFDSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human somatostatin receptor type 1 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1095.31
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(N)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: VUQNPLGWWWUULY-UCZSTRFDSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human somatostatin receptor type 1 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 1094.33
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(N)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RFXLLPADCZHIPV-AXYQAXQOSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human somatostatin receptor type 1 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 1137.36
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)N(C)[C@H](C(=O)c2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: XZKUZAYGGPSGDH-KMPAIWONSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human Somatostatin receptor type 1 using 125I-[Leu8,DTrp22,Tyr25]SRIF-28 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1122.34
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)N(C)[C@H](C(=O)c2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: XZKUZAYGGPSGDH-METRNWSESA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human Somatostatin receptor type 1 using 125I-[Leu8,DTrp22,Tyr25]SRIF-28 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1122.34
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(N)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: AIPNJSQOAXBDQI-CCSMFSCPSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human somatostatin receptor type 1 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1153.35
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: AIPNJSQOAXBDQI-DRIVTIDUSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human somatostatin receptor type 1 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1153.35
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: SULRHXPTGZFSNS-PWVYSUFZSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human somatostatin receptor type 1 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 1110.33
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)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)NC1=O
InChIKey: NMRRBNKBWQUUMO-GQTCWKNHSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human Somatostatin receptor type 1 using 125I-[Leu8,DTrp22,Tyr25]SRIF-28 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 927.12, ALogP -1.3, HBA 13, HBD 12, PSA 329.06, QED 0.08
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)N(C)[C@@H](C(=O)c2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: XZKUZAYGGPSGDH-FLTYYBIWSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human Somatostatin receptor type 1 using 125I-[Leu8,DTrp22,Tyr25]SRIF-28 as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1122.34
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)c2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: JBYIEFFUTRVYHS-WYIRAHRFSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human somatostatin receptor type 1 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1256.52
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)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)NC1=O
InChIKey: OKHBWYBPTMVZRR-UVRUNXMHSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human somatostatin receptor type 1 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1166.39
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](NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: PINPTEGBOBLHFX-WAUBENIFSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human somatostatin receptor type 1 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 1138.34
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(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: UCNKQLMKTJDSDK-YHNKUTPCSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human somatostatin receptor type 1 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 1095.31
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(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: UCNKQLMKTJDSDK-UCZSTRFDSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human somatostatin receptor type 1 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1095.31
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)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)NC1=O
InChIKey: NMRRBNKBWQUUMO-KZGZDLGCSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human Somatostatin receptor type 1 using 125I-[Leu8,DTrp22,Tyr25]SRIF-28 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 927.12, ALogP -1.3, HBA 13, HBD 12, PSA 329.06, QED 0.08
Compound (SMILES): C[C@@H]1NC[C@@H](CO)[C@@H](O)[C@@H]1O
InChIKey: NZPKJUPKMZLFQP-VWDOSNQTSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibitory activity against beta-glucosidase of sweet almond
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 161.2, ALogP -1.69, HBA 4, HBD 4, PSA 72.72, QED 0.37
Compound (SMILES): OC[C@@H]1CN[C@@H](CO)[C@@H](O)[C@@H]1O
InChIKey: QOCWZLBXKJTSDM-VWDOSNQTSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibitory activity against beta-glucosidase of sweet almond
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 177.2, ALogP -2.72, HBA 5, HBD 5, PSA 92.95, QED 0.32
Compound (SMILES): CCCCCCSC[C@H]1C2CCC(O2)[C@H]1C/C=C\CCCC(=O)O
InChIKey: YHSIOGBAMKKEDO-WEKRCISESA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro inhibition of arachidonic acid induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 354.56, ALogP 5.29, HBA 3, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): CCC(C)(C)[C@H](N)C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21
InChIKey: APAZYVZBHAXPLE-VPOLOUISSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition constant against human Dipeptidyl peptidase IV
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 235.33, ALogP 1.26, HBA 3, HBD 1, PSA 70.12, QED 0.8
Compound (SMILES): CCC(CC)(CC)[C@H](N)C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21
InChIKey: KEEKHXGAOQTHNV-MROQNXINSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition constant against human Dipeptidyl peptidase IV
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 263.38, ALogP 2.04, HBA 3, HBD 1, PSA 70.12, QED 0.82
Compound (SMILES): C=CC(CC)(CC)[C@H](N)C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21
InChIKey: FBNJTCGTBDCXNZ-MROQNXINSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition constant against human Dipeptidyl peptidase IV
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 261.37, ALogP 1.82, HBA 3, HBD 1, PSA 70.12, QED 0.77
Compound (SMILES): C=CC1([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CCC1
InChIKey: DVSHKRPWQKYTCX-NOOOWODRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition constant against human Dipeptidyl peptidase IV
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 245.33, ALogP 1.18, HBA 3, HBD 1, PSA 70.12, QED 0.76
Compound (SMILES): CCC1([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CCCC1
InChIKey: GUYQTMZLQWXYGS-MROQNXINSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition constant against human Dipeptidyl peptidase IV
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 261.37, ALogP 1.8, HBA 3, HBD 1, PSA 70.12, QED 0.84
Compound (SMILES): CCC1([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CCOCC1
InChIKey: ZFGNDIADBBNULH-MROQNXINSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition constant against human Dipeptidyl peptidase IV
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 277.37, ALogP 1.03, HBA 4, HBD 1, PSA 79.35, QED 0.84
Compound (SMILES): N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1(CO)CCCCC1
InChIKey: UBELHJHZXYANJW-MROQNXINSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition constant against human Dipeptidyl peptidase IV
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 277.37, ALogP 0.77, HBA 4, HBD 2, PSA 90.35, QED 0.8
Compound (SMILES): C=CC1([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CCCCCC1
InChIKey: XQMMRCARCWKOAK-CBBWQLFWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition constant against human Dipeptidyl peptidase IV
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 287.41, ALogP 2.35, HBA 3, HBD 1, PSA 70.12, QED 0.64
Compound (SMILES): C=CC1([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CCOCC1
InChIKey: UWVGEVQPNFRAGB-MROQNXINSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition constant against human Dipeptidyl peptidase IV
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 275.35, ALogP 0.81, HBA 4, HBD 1, PSA 79.35, QED 0.77
Compound (SMILES): N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1(C(O)CO)CCCC1
InChIKey: BUOKTADOTMIIFF-YMAVYUHTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition constant against human Dipeptidyl peptidase IV
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 293.37, ALogP -0.26, HBA 5, HBD 3, PSA 110.58, QED 0.66
Compound (SMILES): C=CC(C)(C)[C@H](N)C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21
InChIKey: GSCSWPJNZSKJNO-VPOLOUISSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition constant against human Dipeptidyl peptidase IV
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 233.31, ALogP 1.04, HBA 3, HBD 1, PSA 70.12, QED 0.74
Compound (SMILES): N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1(CO)CCC1
InChIKey: CMKYSPWIUMHMJR-VPOLOUISSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition constant against human Dipeptidyl peptidase IV
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 249.31, ALogP -0.01, HBA 4, HBD 2, PSA 90.35, QED 0.74
Compound (SMILES): C=CC1([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CCCC1
InChIKey: XRSXFIGDFPLGOG-MROQNXINSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition constant against human Dipeptidyl peptidase IV
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 259.35, ALogP 1.57, HBA 3, HBD 1, PSA 70.12, QED 0.78
Compound (SMILES): N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1(CO)CCCC1
InChIKey: WJQRXWVSKOAFPJ-NOOOWODRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition constant against human Dipeptidyl peptidase IV
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 263.34, ALogP 0.38, HBA 4, HBD 2, PSA 90.35, QED 0.77
Compound (SMILES): C=CC1([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CCCCC1
InChIKey: VBUZSADDFRYATJ-ZOBORPQBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition constant against human Dipeptidyl peptidase IV
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 273.38, ALogP 1.96, HBA 3, HBD 1, PSA 70.12, QED 0.8
Compound (SMILES): N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(C3)C1)C2
InChIKey: CNEBXOWFQASQAR-FTDXYOEWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition constant against human Dipeptidyl peptidase IV
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 299.42, ALogP 2.04, HBA 3, HBD 1, PSA 70.12, QED 0.85
Compound (SMILES): N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(O)(CC(O)(C3)C1)C2
InChIKey: GAWUJFVQGSLSSZ-SZRCHTAPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to human DPP-4 using gly-pro-pNA as substrate assessed as inhibition constant
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 331.42, ALogP 0.27, HBA 5, HBD 3, PSA 110.58, QED 0.67
Compound (SMILES): N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(F)(C3)C1)C2
InChIKey: HVFWWHXMGYZKKH-SGTAVMJGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition constant against human Dipeptidyl peptidase IV
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 317.41, ALogP 2.14, HBA 3, HBD 1, PSA 70.12, QED 0.85
Compound (SMILES): CC1(C)Oc2ccc(Cc3sc4ccccc4c3-c3ccc(-c4ccc(O[C@H](Cc5ccccc5)C(=O)O)cc4)cc3)cc2O1
InChIKey: RMIUMNASYHPGOQ-UUWRZZSWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 612.75, ALogP 9.41, HBA 5, HBD 1, PSA 64.99, QED 0.18
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3c(Cc4ccc(O)cc4O)sc4ccccc34)cc2)cc1
InChIKey: FZMFCAOBSMODLI-JGCGQSQUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 572.68, ALogP 8.31, HBA 5, HBD 3, PSA 86.99, QED 0.16
Compound (SMILES): Cc1sc(Cc2ccccc2)c(-c2ccc(-c3ccc(O[C@H](Cc4ccccc4)C(=O)O)cc3)cc2)c1C
InChIKey: UBJAUPOCIDXIPS-WJOKGBTCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 518.68, ALogP 8.36, HBA 3, HBD 1, PSA 46.53, QED 0.21
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3ccsc3Cc3ccccc3)cc2)cc1
InChIKey: JSTJZJLMURZOSU-SSEXGKCCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 490.62, ALogP 7.75, HBA 3, HBD 1, PSA 46.53, QED 0.23
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3oc4ccccc4c3Cc3ccccc3)cc2)cc1
InChIKey: YFLFWUJJLNERSQ-UUWRZZSWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 524.62, ALogP 8.43, HBA 3, HBD 1, PSA 59.67, QED 0.21
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ncccc34)cc2)cc1
InChIKey: WSPFNVGOVUZIBH-YTTGMZPUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 525.6, ALogP 7.83, HBA 4, HBD 1, PSA 72.56, QED 0.21
Compound (SMILES): Cc1ccc2oc(Cc3ccccc3)c(-c3ccc(-c4ccc(O[C@H](Cc5ccccc5)C(=O)O)cc4)cc3)c2c1
InChIKey: IKTVCARCSZSWIW-PGUFJCEWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 538.64, ALogP 8.74, HBA 3, HBD 1, PSA 59.67, QED 0.2
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3c(Cc4ccccn4)sc4ccccc34)cc2)cc1
InChIKey: HGYYXEMFBKZZRX-WJOKGBTCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 541.67, ALogP 8.3, HBA 4, HBD 1, PSA 59.42, QED 0.2
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3c(Cc4nccs4)sc4ccccc34)cc2)cc1
InChIKey: RSNWTHJOUXIWDV-MUUNZHRXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 547.7, ALogP 8.36, HBA 5, HBD 1, PSA 59.42, QED 0.2