lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: JBEIGYDQPPRIPD-HOHGFJJGSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at recombinant human vasopressin V2 receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1034.28
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: OXEVXAYISNGROP-GHDRINTISA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at recombinant human vasopressin V2 receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 1006.22
Compound (SMILES): CCCNCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: QUIUVPCFQUOGIL-HOHGFJJGSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at recombinant human vasopressin V2 receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 1034.28
Compound (SMILES): CCNCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: MXQWACZUXKWGJY-PFCVTPPASA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at recombinant human vasopressin V2 receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 1020.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNCCC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: WDTRQOKWGIZYIH-LMFHWLLXSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OT receptor expressed in CHO-K1 cells by luciferase reporter gene assay
Measurement: EC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 1062.33
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCC(N)=O)NC1=O
InChIKey: JCVQBJTWWDYUFQ-MRUTUVJXSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at recombinant human vasopressin V2 receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 1048.3
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCNC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCC(N)=O)NC1=O
InChIKey: FLUDUPBOFDHVIQ-HOHGFJJGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OT receptor expressed in CHO-K1 cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1034.28
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: DTMFDVDEGLWDDP-LWHYKBHJSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at recombinant human vasopressin V2 receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 964.14, ALogP -5.4, HBA 15, HBD 12, PSA 405.32, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)NC)NC1=O
InChIKey: MLQGJWKVPTWZAE-VIZGXHJBSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OT receptor expressed in CHO-K1 cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 978.17, ALogP -5.14, HBA 15, HBD 12, PSA 391.33, QED 0.07
Compound (SMILES): CCNC(=O)C[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: LOKYLSSNHVNXMT-OVCMMVBBSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at recombinant human vasopressin V2 receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 992.2, ALogP -4.75, HBA 15, HBD 12, PSA 391.33, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: VENAYOBYKBHEQI-PFCVTPPASA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OT receptor expressed in CHO-K1 cells by luciferase reporter gene assay
Measurement: EC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 1020.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: XSBKPDFLYYAOGS-OVCMMVBBSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OT receptor expressed in CHO-K1 cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 992.2, ALogP -4.75, HBA 15, HBD 12, PSA 391.33, QED 0.05
Compound (SMILES): CCNCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: RLABTNAJSYFEFL-GHDRINTISA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at recombinant human vasopressin V2 receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1006.22
Compound (SMILES): CCCNCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: POXRMCHOCLKQPT-PFCVTPPASA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OT receptor expressed in CHO-K1 cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1020.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccco2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: KGNKNMVBIGDPEV-GHDRINTISA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at recombinant human vasopressin V2 receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 1024.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccco2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: HYLBIYFIXBKQIV-DSMBUKBGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OT receptor expressed in CHO-K1 cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 968.13, ALogP -5.42, HBA 16, HBD 12, PSA 418.46, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccco2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: ZTDRVFSXOOZPCO-OVCMMVBBSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OT receptor expressed in CHO-K1 cells by luciferase reporter gene assay
Measurement: EC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 1010.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccco2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: GYGFTCDERGFHKB-URPKOMAESA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OT receptor expressed in CHO-K1 cells by luciferase reporter gene assay
Measurement: EC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 954.1, ALogP -5.81, HBA 16, HBD 12, PSA 418.46, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: PCZKLOSRDXWXQM-DSMBUKBGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OT receptor expressed in CHO-K1 cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 984.2, ALogP -4.95, HBA 16, HBD 12, PSA 405.32, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: XYNXIAMYWXOFMX-GHDRINTISA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at recombinant human vasopressin V2 receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 1040.31
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: KDVSRMMYPQWJTI-URPKOMAESA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OT receptor expressed in CHO-K1 cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 970.17, ALogP -5.34, HBA 16, HBD 12, PSA 405.32, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: IOHDHCMWELOJGO-OVCMMVBBSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OT receptor expressed in CHO-K1 cells by luciferase reporter gene assay
Measurement: EC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 1026.28
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccsc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: TZAABGJOPJLXDL-DSMBUKBGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OT receptor expressed in CHO-K1 cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 984.2, ALogP -4.95, HBA 16, HBD 12, PSA 405.32, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccsc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: ZAPUJLDBOHTRER-URPKOMAESA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OT receptor expressed in CHO-K1 cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 970.17, ALogP -5.34, HBA 16, HBD 12, PSA 405.32, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)C2(CCC2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: SVTIWZYXMBNYGF-YKRQYRESSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OT receptor expressed in CHO-K1 cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 928.11, ALogP -5.7, HBA 15, HBD 12, PSA 405.32, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)C2(CCC2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: DPRWQFYKMXBCRX-DJCJEFMLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OT receptor expressed in CHO-K1 cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 914.08, ALogP -6.09, HBA 15, HBD 12, PSA 405.32, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2CCCC2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: OOKVMYBPXRUBNP-LWHYKBHJSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OT receptor expressed in CHO-K1 cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 970.19, ALogP -4.67, HBA 15, HBD 12, PSA 405.32, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2CCCC2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: CKMDIWZLFAHZIL-DSMBUKBGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OT receptor expressed in CHO-K1 cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 956.16, ALogP -5.06, HBA 15, HBD 12, PSA 405.32, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: NFQFRZAPYXSCKL-PFCVTPPASA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at recombinant human vasopressin V2 receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 1026.3
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: UAMONDWMVGRRHZ-VIZGXHJBSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OT receptor expressed in CHO-K1 cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 984.22, ALogP -4.28, HBA 15, HBD 12, PSA 405.32, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: ZTONVUGRIFCCJW-LWHYKBHJSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OT receptor expressed in CHO-K1 cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 970.19, ALogP -4.67, HBA 15, HBD 12, PSA 405.32, QED 0.06
Compound (SMILES): NS(=O)(=O)c1cnccc1-[n+]1ccccc1.[Cl-]
InChIKey: XCKRZQCCSZLBRX-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 236.28, ALogP 0.01, HBA 3, HBD 1, PSA 76.93, QED 0.75
Compound (SMILES): Cc1cccc[n+]1-c1ccncc1S(N)(=O)=O.[Cl-]
InChIKey: RKPWMFYLHXTOOQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 250.3, ALogP 0.31, HBA 3, HBD 1, PSA 76.93, QED 0.78
Compound (SMILES): Cc1cc[n+](-c2ccncc2S(N)(=O)=O)cc1.[Cl-]
InChIKey: LLNVCJYNVGOBTC-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 250.3, ALogP 0.31, HBA 3, HBD 1, PSA 76.93, QED 0.78
Compound (SMILES): CN(C)c1cc[n+](-c2ccncc2S(N)(=O)=O)cc1.[Cl-]
InChIKey: RVDWRSQYBNWHHF-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 279.35, ALogP 0.07, HBA 4, HBD 1, PSA 80.17, QED 0.81
Compound (SMILES): NS(=O)(=O)c1cnccc1-n1ccc(=O)cc1
InChIKey: LSGFTSBIQPBMDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 98.3 nM (pChEMBL 7.010000228881836)
Descriptors: MW 251.27, ALogP -0.12, HBA 5, HBD 1, PSA 95.05, QED 0.8
Compound (SMILES): COC1=CC=CC2N1c1ccncc1S(=O)(=O)N2c1ccncc1S(N)(=O)=O
InChIKey: HLHQOBKYMAPHIA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 421.46, ALogP 0.52, HBA 8, HBD 1, PSA 135.79, QED 0.76
Compound (SMILES): NS(=O)(=O)c1cnccc1-n1ccccc1=O
InChIKey: KBGGGWZTYAKVMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 251.27, ALogP -0.12, HBA 5, HBD 1, PSA 95.05, QED 0.8
Compound (SMILES): COC1=C(S(N)(=O)=O)C2NS(=O)(=O)c3cnccc3N2C=C1
InChIKey: ZTDXINULRDONTE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 344.37, ALogP -0.82, HBA 7, HBD 2, PSA 131.69, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cnccc1Oc1ccncc1S(N)(=O)=O
InChIKey: RMVQUKCNSIGGPN-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human cloned full length carbonic anhydrase 14 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 330.35, ALogP -0.44, HBA 7, HBD 2, PSA 155.33, QED 0.77
Compound (SMILES): O=C(NCCO)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: FMAUVBTYAZVBCK-NTEUORMPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal FLAG/His-tagged human HDAC1 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.14, ALogP 0.64, HBA 5, HBD 4, PSA 102.15, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(-c3cccc(CN)c3)nc3ccccc23)CC1
InChIKey: VBCGLTJYUOQZMW-MEMLXQNLSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 502.66, ALogP 5.42, HBA 5, HBD 3, PSA 106.34, QED 0.4
Compound (SMILES): CN(C)CCC1CCN(c2cc(C(=O)NC[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)c3ccccc3n2)CC1
InChIKey: LPNMMJSQRBCMKX-SOAUALDESA-N
Target: Acetyl-Coenzyme A carboxylase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q1HEC0
Assay: Inhibition of ACC2 in obese Zucker rat assessed as reduction in hepatic malonyl-coA level preincubated for 15 mins measured after 1.5 hrs using Malachite green reagent method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 551.78, ALogP 5.46, HBA 6, HBD 2, PSA 86.8, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(N3CCC(CCN4CC(O)C4)CC3)nc3ccccc23)CC1
InChIKey: DLXYCZXEBQOCAR-SOAUALDESA-N
Target: Acetyl-Coenzyme A carboxylase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q1HEC0
Assay: Inhibition of ACC2 in obese Zucker rat assessed as reduction in hepatic malonyl-coA level preincubated for 15 mins measured after 1.5 hrs using Malachite green reagent method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 579.79, ALogP 4.58, HBA 7, HBD 3, PSA 107.03, QED 0.4
Compound (SMILES): CC(C)CNCc1ccc(-c2ccccc2S(=O)(=O)N2CCCC2)cc1
InChIKey: OWVIKBRKPCTDEP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human cloned mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-stimulated [35S]-GTP[gammaS] binding
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 372.53, ALogP 3.88, HBA 3, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): OC[C@H]1CNC[C@@H](O)[C@H]1O
InChIKey: QPYJXFZUIJOGNX-PBXRRBTRSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase assessed as production of p-nitrophenol by spectrophotometry
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 147.17, ALogP -2.08, HBA 4, HBD 4, PSA 72.72, QED 0.34
Compound (SMILES): Cl.Clc1ccc([C@]23CNC[C@H]2C3)cc1Cl
InChIKey: KAGBHVBIOJBGBD-NINOIYOQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT scintillation proximity assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 228.12, ALogP 2.85, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): Cc1csc(C23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIKey: KUJKCGJIUCGPED-AAFJCEBUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET by scintillation proximity assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 339.29, ALogP 4.33, HBA 3, HBD 1, PSA 24.92, QED 0.88
Compound (SMILES): Cc1ccn(CC23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIKey: VUEZBOYAXGKAME-ZYMOGRSISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET by scintillation proximity assay
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 336.27, ALogP 3.82, HBA 3, HBD 1, PSA 29.85, QED 0.92
Compound (SMILES): Cc1ccnn1CC12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: FTQFUQZSKDXZNW-ZYMOGRSISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET by scintillation proximity assay
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 336.27, ALogP 3.82, HBA 3, HBD 1, PSA 29.85, QED 0.92
Compound (SMILES): Cc1cc(C)n(CC23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIKey: FYXXTOJUMHTXEW-QRWMCTBCSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET by scintillation proximity assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 350.29, ALogP 4.13, HBA 3, HBD 1, PSA 29.85, QED 0.9
Compound (SMILES): Cc1nc(C)n(CC23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIKey: WDNOUFVJCUYSDQ-ZYMOGRSISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET by scintillation proximity assay
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 351.28, ALogP 3.52, HBA 4, HBD 1, PSA 42.74, QED 0.92
Compound (SMILES): Cc1nc2sc3cccc(CNc4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)c3c2c(=O)[nH]1
InChIKey: JJPUYFHYMITYSX-INIZCTEOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR by spectrophotometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 494.53, ALogP 3.11, HBA 7, HBD 5, PSA 161.48, QED 0.24
Compound (SMILES): Cc1nc2sc3cccc(CNc4ccc5c(c4)CN([C@@H](CCC(=O)O)C(=O)O)C5=O)c3c2c(=O)[nH]1
InChIKey: HWSZZBTVVLTRPO-KRWDZBQOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR by spectrophotometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 506.54, ALogP 3.33, HBA 7, HBD 4, PSA 152.69, QED 0.28
Compound (SMILES): CN(C)CC1CCc2cc(NC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)ccc2C1
InChIKey: BXCOFLLLXKXLRK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-induced GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 418.97, ALogP 5.93, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(C(C)(C)C)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: SUBIMNIDAXOLTK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase mediated cleavage of NotchdeltaE in human HeLa cells assessed as release of Notch intracellular domain level by luminescence based luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 401.51, ALogP 4.79, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(-c4nc5ccccc5o4)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: SUMCOGNZDPMGQX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase mediated cleavage of NotchdeltaE in human HeLa cells assessed as release of Notch intracellular domain level by luminescence based luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 462.51, ALogP 5.3, HBA 8, HBD 0, PSA 83.79, QED 0.33
Compound (SMILES): NC(=S)N/N=C/c1cccc(F)c1
InChIKey: HPLRKDWFIJZYMV-VZUCSPMQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Competitive inhibition of MAOB (unknown origin) using varying levels of benzylamine as substrate preincubated for 15 mins followed by substrate addition and measured by Lineweaver-burk plot analysis
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 197.24, ALogP 0.99, HBA 2, HBD 2, PSA 50.41, QED 0.42
Compound (SMILES): NC(=S)N/N=C/c1ccc(F)cc1
InChIKey: RDFBIASNXIDXSK-VZUCSPMQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 37930 nM (pChEMBL 4.420000076293945)
Descriptors: MW 197.24, ALogP 0.99, HBA 2, HBD 2, PSA 50.41, QED 0.42
Compound (SMILES): NC(=S)N/N=C/c1ccc2ccccc2c1
InChIKey: YGAUDXIKISOSGC-RIYZIHGNSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 229.31, ALogP 2.01, HBA 2, HBD 2, PSA 50.41, QED 0.47
Compound (SMILES): NC(=S)N/N=C/c1c[nH]c2ccccc12
InChIKey: RZOVCYGQNDYSCH-AWNIVKPZSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 218.29, ALogP 1.33, HBA 2, HBD 3, PSA 66.2, QED 0.4
Compound (SMILES): Cn1cc(/C=N/NC(N)=S)c2ccccc21
InChIKey: GBYGDAYEMDUQKP-AWNIVKPZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 232.31, ALogP 1.35, HBA 3, HBD 2, PSA 55.34, QED 0.47
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC(CN1CCCC1)=C2)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: VHNFRNTVRLAIBR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Antagonist activity at rat MCHR1 expressed in CHO cells assessed as inhibition of MCH-induced GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 426.54, ALogP 6.17, HBA 2, HBD 1, PSA 32.34, QED 0.53
Compound (SMILES): CCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4Cl)c(C)nn13)CCC2
InChIKey: LDIOUQIXNSSOGU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP production after 15 mins by enzyme immunoassay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 398.94, ALogP 5.46, HBA 5, HBD 1, PSA 51.45, QED 0.6
Compound (SMILES): Cl.Cn1c(=O)c2c(cc(N3CCC[C@@H](N)C3)n2Cc2cc(F)ccc2C#N)n(C)c1=O
InChIKey: DTNUQCRCHKWJCE-PKLMIRHRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 410.45, ALogP 1.03, HBA 8, HBD 1, PSA 101.98, QED 0.69
Compound (SMILES): Cn1c(=O)c2c(cc(N3CCC[C@@](C)(N)C3)n2Cc2cc(F)ccc2C#N)n(C)c1=O
InChIKey: XCTNLNITUUOHNO-JOCHJYFZSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 424.48, ALogP 1.42, HBA 8, HBD 1, PSA 101.98, QED 0.69
Compound (SMILES): Clc1ccc2c(NCCCCCCCNc3c4c(nc5ccccc35)-c3ccccc3C4)c3c(nc2c1)CCCC3
InChIKey: ASEDWXNMPGNYLM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in baculovirus assessed as inhibition of amyloid beta-42 production after 60 mins by spectrofluorometric assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 561.17, ALogP 9.36, HBA 4, HBD 2, PSA 49.84, QED 0.16
Compound (SMILES): CCCCCCCCCCCCCC[C@@H]1OC[C@@H](N)[C@@H]1O
InChIKey: FBQCDJRSCUVUFL-SQNIBIBYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant GST-tagged SphK2 (unknown origin) (1 to 618 residues) expressed in baculovirus using sphingosine as substrate incubated for 1 hr in presence of ATP by electrophoretic mobility shift assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 299.5, ALogP 4.16, HBA 3, HBD 2, PSA 55.48, QED 0.5
Compound (SMILES): CCCCC(Cc1cc(OCCc2ccccc2)cc(OCCc2ccccc2)c1)C(=O)O
InChIKey: ZWRNDAOEALINEI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase-mediated 5(S)-H(p)ETE formation in fMLP-stimulated human PMNL incubated 10 mins prior to fMLP challenge
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 446.59, ALogP 6.36, HBA 3, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): CCCC/C(=C\c1cc(OCCc2ccccc2)cc(OCCc2ccccc2)c1)C(=O)O
InChIKey: SXLWQWVYXFZFOS-LGUFXXKBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase-mediated 5(S)-H(p)ETE formation in fMLP-stimulated human PMNL incubated 10 mins prior to fMLP challenge
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 444.57, ALogP 6.59, HBA 3, HBD 1, PSA 55.76, QED 0.3
Compound (SMILES): CCCCC(Sc1cc(OCCc2ccccc2)cc(OCCc2ccccc2)c1)C(=O)O
InChIKey: YPUJBYXOCXRKCD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase-mediated 5(S)-H(p)ETE formation in fMLP-stimulated human PMNL incubated 10 mins prior to fMLP challenge
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 464.63, ALogP 6.67, HBA 4, HBD 1, PSA 55.76, QED 0.27
Compound (SMILES): CCCCC(Oc1cc(OCCc2ccccc2)cc(OCCc2ccccc2)c1)C(=O)O
InChIKey: MAZHKGUMMPHZIT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase-mediated 5(S)-H(p)ETE formation in fMLP-stimulated human PMNL incubated 10 mins prior to fMLP challenge
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 448.56, ALogP 5.95, HBA 4, HBD 1, PSA 64.99, QED 0.33
Compound (SMILES): CCCCC(Cc1cccc(OCCc2ccccc2)c1OCCc1ccccc1)C(=O)O
InChIKey: YDHGSYFSHRPUIJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase-mediated 5(S)-H(p)ETE formation in fMLP-stimulated human PMNL incubated 10 mins prior to fMLP challenge
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 446.59, ALogP 6.36, HBA 3, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): CCCCC(Cc1ccc(OCCc2ccccc2)c(OCCc2ccccc2)c1)C(=O)O
InChIKey: FUZCBCREAXGPEI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase-mediated 5(S)-H(p)ETE formation in fMLP-stimulated human PMNL incubated 10 mins prior to fMLP challenge
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 446.59, ALogP 6.36, HBA 3, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): CCCCC(Cc1cc(OCCc2ccccc2)ccc1OCCc1ccccc1)C(=O)O
InChIKey: OBQTVQRLGOQNRJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase-mediated 5(S)-H(p)ETE formation in fMLP-stimulated human PMNL incubated 10 mins prior to fMLP challenge
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 446.59, ALogP 6.36, HBA 3, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): CCCC/C(=C\c1cc(OCCc2ccccc2)ccc1OCCc1ccccc1)C(=O)O
InChIKey: NWEWKNCHANFNEM-NJNXFGOHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Modulation of human PPARgamma-LBD expressed in african green monkey COS7 cells co-transfected with Gal4 assessed as activation of transactivation activity by luciferase assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 444.57, ALogP 6.59, HBA 3, HBD 1, PSA 55.76, QED 0.3
Compound (SMILES): O=c1cc(-c2ccccc2F)c2ccc(O)cc2o1
InChIKey: CQRAPTBRUPCULU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 256.23, ALogP 3.3, HBA 3, HBD 1, PSA 50.44, QED 0.68
Compound (SMILES): NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: MUNMIGOEDGHVLE-LGYYRGKSSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at recombinant human vasopressin V2 receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 0.4467 nM (pChEMBL 9.350000381469727)
Descriptors: MW 1042.21
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: ANZXJGXSHMINOI-LGYYRGKSSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at recombinant human vasopressin V2 receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1068.25
Compound (SMILES): CCCC/C(=C\c1cc(OCCc2ccc(C(F)(F)F)cc2)ccc1OCCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: LKYYLGBNRZLTJP-FCDQGJHFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase-mediated 5(S)-H(p)ETE formation in fMLP-stimulated human PMNL incubated 10 mins prior to fMLP challenge
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 580.57, ALogP 8.63, HBA 3, HBD 1, PSA 55.76, QED 0.16
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccc(C(F)(F)F)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: KGYQXMLYIWZACL-RCCKNPSSSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Activation of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as amyloid beta 38 formation after 24 hrs by ELISA
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 552.51, ALogP 8.54, HBA 3, HBD 1, PSA 55.76, QED 0.19
Compound (SMILES): NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: WCJHTAGXNQGKMD-LGYYRGKSSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OT receptor expressed in CHO-K1 cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1026.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: BSNMLIXURUHBQK-BQGUCLBMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OT receptor expressed in CHO-K1 cells by luciferase reporter gene assay
Measurement: EC50 = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 1008.19
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: DHMCDFJJCGVQSC-OVCMMVBBSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at recombinant human vasopressin V2 receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 992.2, ALogP -4.62, HBA 15, HBD 12, PSA 405.32, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: FKDJWZPMLPQQRV-VIZGXHJBSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OT receptor expressed in CHO-K1 cells by luciferase reporter gene assay
Measurement: EC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 978.17, ALogP -5.01, HBA 15, HBD 12, PSA 405.32, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: IHJXSTUXSZOYMZ-URPKOMAESA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OT receptor expressed in CHO-K1 cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 968.13, ALogP -6.29, HBA 16, HBD 13, PSA 434, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: CZIIUQZBKXKTCC-LWHYKBHJSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OT receptor expressed in CHO-K1 cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 979.16, ALogP -5.62, HBA 16, HBD 12, PSA 418.21, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2csc3ccccc23)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: IJGPLDPHIOBEND-CARDSLERSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OT receptor expressed in CHO-K1 cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1034.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cscn2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ZMRHDKBLKCEWID-URPKOMAESA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OT receptor expressed in CHO-K1 cells by luciferase reporter gene assay
Measurement: EC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 985.19, ALogP -5.56, HBA 17, HBD 12, PSA 418.21, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: DNRZECHZUANLGN-DSMBUKBGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OT receptor expressed in CHO-K1 cells by luciferase reporter gene assay
Measurement: EC50 = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 984.2, ALogP -4.95, HBA 16, HBD 12, PSA 405.32, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccsc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: QKCJUEFLVRTAKM-DSMBUKBGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OT receptor expressed in CHO-K1 cells by luciferase reporter gene assay
Measurement: EC50 = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 984.2, ALogP -4.95, HBA 16, HBD 12, PSA 405.32, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccco2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: VAVWOSPTJIOXLQ-DSMBUKBGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OT receptor expressed in CHO-K1 cells by luciferase reporter gene assay
Measurement: EC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 968.13, ALogP -5.42, HBA 16, HBD 12, PSA 418.46, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: XQQCKQFOFOLEJZ-YWANBQDGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OT receptor expressed in CHO-K1 cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 902.07, ALogP -6.23, HBA 15, HBD 12, PSA 405.32, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: BJOIQOYXLZOPSG-IHEWHSJKSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OT receptor expressed in CHO-K1 cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 958.18, ALogP -4.82, HBA 15, HBD 12, PSA 405.32, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: RVEZLDNCHVLZPH-IHEWHSJKSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OT receptor expressed in CHO-K1 cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 944.15, ALogP -5.21, HBA 15, HBD 12, PSA 405.32, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2CCCC2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: XJHIJHSBRVYSIE-LWHYKBHJSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at recombinant human vasopressin V2 receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 970.19, ALogP -4.67, HBA 15, HBD 12, PSA 405.32, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HVKIEOSRGWWEGS-VIZGXHJBSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at recombinant human vasopressin V2 receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 984.22, ALogP -4.28, HBA 15, HBD 12, PSA 405.32, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)C2(CCC2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: CTMKIFQNZSFCLV-YKRQYRESSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OT receptor expressed in CHO-K1 cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 928.11, ALogP -5.7, HBA 15, HBD 12, PSA 405.32, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)NC)NC1=O
InChIKey: NJKNLFQKMONKSH-GHDRINTISA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OT receptor expressed in CHO-K1 cells by luciferase reporter gene assay
Measurement: EC50 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 1006.22
Compound (SMILES): CCNC(=O)CC[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: JIPGMLWOBLXPMK-PFCVTPPASA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OT receptor expressed in CHO-K1 cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1020.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)NCC(C)C)NC1=O
InChIKey: XOOLXJZORYCVKF-MRUTUVJXSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OT receptor expressed in CHO-K1 cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1048.3