lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O
InChIKey: AHPUXBQSAWAZSS-KOHOUULDSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1523.82
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)[C@@H]1CCCN1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIKey: COQNAUDJZKBTMO-OLKWYUCKSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q28642
Assay: In vitro antagonistic activity against kinin-induced rabbit jugular vein contraction.
Measurement: Kd = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 1363.59
Compound (SMILES): N=C(N)NCCCCC(=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)N1Cc2ccccc2C[C@@H]1C(=O)N(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C1CCCCC1
InChIKey: ITWVUFJONPNTGF-RFIHDBAVSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: In vitro Bradykinin receptor B2 antagonist activity by using rat uterus functional assay
Measurement: Kd = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 1121.33
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SSCC(C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: PUFNUZXHMYLIEX-QCSPDKOHSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: In vitro antagonist activity was measured by inhibition of vasopressin-stimulated adenylate cyclase in renal medullary preparation in pig
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1138.43
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SSCC(C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: RKWOSZKALALWQX-CUSBUNPBSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: In vitro antagonist activity was measured by inhibition of vasopressin-stimulated adenylate cyclase in renal medullary preparation in pig
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 982.24, ALogP 0.34, HBA 12, HBD 10, PSA 334.41, QED 0.05
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(C)(C)S)[C@@H](C)O
InChIKey: DILTVLYZGRXBLZ-ASWBTOEOSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of human IgG binding to soluble human FcRn by ELISA
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1655.97
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)CN(C(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C1CCCCC1)C(=O)O
InChIKey: HIVIYYXFNBXNOX-NATNQOKQSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: In vitro Bradykinin receptor B2 antagonist activity by using rat uterus functional assay
Measurement: Kd = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 1286.51
Compound (SMILES): CC(C)CN(CC(=O)N(CCCCN)CC(=O)N(CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(=O)NCCCCCC(=O)NCCC(=O)N[C@@H](CCCCNC(=O)CN(CCCCN)C(=O)CN(CCCCN)C(=O)CN(CC(C)C)C(=O)CN(CCCCN)C(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CN(C(=O)CN(CCCCN)C(=O)CN(CC(C)C)C(=O)CNCCCCN)C(C)c1ccccc1)C(N)=O)CC(C)C)Cc1ccc2c(c1)OCO2)C(C)c1ccccc1)C(=O)CNCCCCN
InChIKey: MTJZBBRKCZMYGE-NVWHTGTHSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig D-amino acid oxidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2768.61
Compound (SMILES): NCC(=O)N[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: OSSQUEJBPITDNX-UWVGGRQHSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Antagonist activity at LPA3 receptor expressed in rat RH7777 cells assessed as inhibition of LPA-induced intracellular calcium concentration
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 473.42, ALogP -0.53, HBA 10, HBD 5, PSA 245.1, QED 0.14
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SSCC(C(=O)N3CCC[C@@H]3C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: DRLYXDZRLDZVIS-FKSMVYENSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: In vitro antagonist activity was measured by inhibition of vasopressin-stimulated adenylate cyclase in renal medullary preparation in pig
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 1079.36
Compound (SMILES): CS[C@H]1C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)N(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)C1
InChIKey: YUOTWKOXZHMVQF-SJSXQSQASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor by displacement of [125I]BH-CCK-8 from rat pancreatic acini
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 650.76, ALogP 0.72, HBA 7, HBD 6, PSA 203.79, QED 0.15
Compound (SMILES): CC1(C)SSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccc(I)cc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: SLRIOOLBTDCCPO-OLAIZJASSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory concentration against delta opioid receptor of electrically induced smooth muscle contraction of mouse vas deferens
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 890.82, ALogP 1.67, HBA 10, HBD 8, PSA 229.05, QED 0.1
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)CC(C)(C)SSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: HNOGCDKPALYUIG-QJCLFNHPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in rat uterus pretreated with diethylstilbestrol compound treated 1 min prior to oxytocin addition
Measurement: Kd = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 1111.32
Compound (SMILES): CC1(C)SSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccc(Br)cc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: LLSAWIGHKLJTIU-OLAIZJASSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory concentration against delta opioid receptor of electrically induced smooth muscle contraction of mouse vas deferens
Measurement: IC50 = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 843.82, ALogP 1.82, HBA 10, HBD 8, PSA 229.05, QED 0.13
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)CCCC(C(=O)N3CCC[C@@H]3C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: ZUMPOMZMYPMDJG-KUJGFEKRSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: In vitro antagonist activity was measured by inhibition of vasopressin-stimulated adenylate cyclase in renal medullary preparation in pig
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 1043.28
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCCNC(=O)[C@H](CS)NC(=O)CNC(=O)CN)C(C)C)C(N)=O
InChIKey: LPBMGJPHAPFGCS-GYDDTLTESA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Displacement of [125I-Tyr4]BN form BB2 receptor in human PC3 cells
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 1839.19
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCCNC(=O)[C@H](CS)NC(=O)CNC(=O)CN)C(C)C)C(N)=O
InChIKey: INLKEFUSDQOKIO-LNZOLIFVSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Displacement of [125I-Tyr4]BN form BB2 receptor in human PC3 cells
Measurement: IC50 = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 1270.55
Compound (SMILES): CC1(C)SSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZZJQYPCWCUPXMY-OLAIZJASSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory concentration against delta opioid receptor of electrically induced smooth muscle contraction of mouse vas deferens
Measurement: IC50 = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 782.92, ALogP 1.2, HBA 10, HBD 8, PSA 229.05, QED 0.13
Compound (SMILES): CC1(C)SSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: XXAWIFPTSDMCQN-OLAIZJASSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory concentration against delta opioid receptor of electrically induced smooth muscle contraction of mouse vas deferens
Measurement: IC50 = 0.076 nM (pChEMBL 10.119999885559082)
Descriptors: MW 799.37, ALogP 1.71, HBA 10, HBD 8, PSA 229.05, QED 0.13
Compound (SMILES): CC1(C)SSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: JMRAKKZUPDWVTJ-FKEBYFGASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory concentration against delta opioid receptor of electrically induced smooth muscle contraction of mouse vas deferens
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 617.75, ALogP 0.33, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: SVFSXWWDSXBQLC-LEUOFYLZSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 560.61, ALogP -2.81, HBA 7, HBD 7, PSA 238.41, QED 0.1
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CCCCCOP(=O)(O)OCCCCCc2ccccc2)CSSC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(N)=O)C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: FEXKZMYMUOQGQV-ZXSIKICVSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity for the compound against coagulation factor VIIa in presence of 1% ovalbumin
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 2522.83
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CCCCCOP(=O)(O)Oc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(N)=O)C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: AFBZWXZBUVXHGW-JIKMUXTKSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity for the compound against coagulation factor VIIa in presence of 1% ovalbumin
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 2502.76
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCC(N)=O)C(N)=O
InChIKey: JRJICHIAKDIPMB-YFXPIYGVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Ability to inhibit the binding of [125I]physalaemin to the SP receptors in rat telencephalon slices
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 740.93, ALogP -0.6, HBA 9, HBD 8, PSA 257.7, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CCCCCOP(=O)(O)OC2CCC(c3ccccc3)(c3ccccc3)CC2)CSSC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(N)=O)C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: XGWXAQDCBYWHQN-KCLQMGKYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity for the compound against coagulation factor VIIa in presence of 1% ovalbumin
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 2610.94
Compound (SMILES): CC(C)[C@H](NC(=O)CN1CCOCC1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)C(F)(F)F)C(C)C.Cl
InChIKey: UDVZPAXALANVEC-OOAIBONUSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human neutrophil elastase was determined at a dose of 50 mg/kg
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 542.55, ALogP 1.36, HBA 6, HBD 2, PSA 108.05, QED 0.4
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC1(C)C)C(N)=O
InChIKey: ZRECXDLEYRJXRO-GRIMHKHWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibition of 1 nM alpha melanocortin stimulating hormone (MSH) from frog skin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1189.44
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(N)=O
InChIKey: YRKBCUHTAGVZGT-UNFRKHOWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Ability to inhibit the binding of [125I]physalaemin to the SP receptors in rat telencephalon slices
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 654.83, ALogP 0.83, HBA 7, HBD 6, PSA 188.59, QED 0.13
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F.Cl
InChIKey: NAMKKYGFIVLQAS-NLQWVURJSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity evaluated against chymase from human heart.
Measurement: Ki = 82.1 nM (pChEMBL 7.090000152587891)
Descriptors: MW 413.44, ALogP 1.82, HBA 4, HBD 2, PSA 92.5, QED 0.71
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NNC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: UYLKMCAJPYTSGJ-GNBUJSLZSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 589.65, ALogP -2.08, HBA 7, HBD 8, PSA 250.44, QED 0.09
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)C(F)(F)F)C(C)C.Cl
InChIKey: WJSBXSMQUOXTJG-LFELFHSZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human neutrophil elastase
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 415.4, ALogP 1.87, HBA 4, HBD 2, PSA 92.5, QED 0.62
Compound (SMILES): CC[C@](C)(NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O.Cl
InChIKey: RXKJZSUWKRMCHT-IVVHDTBISA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Agonist activity at NOP receptor in Swiss mouse vas deferens assessed as effect on electrically stimulated contractions
Measurement: EC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1836.14
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1CSSC(C)(C)[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCN)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(N)=O
InChIKey: MWKMCIFWZIUKLZ-GQVYTNTCSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Maximal agonist response of mouse melanocortin 1 receptor (MC1R)
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 1082.32
Compound (SMILES): C[C@H](O)[C@@H](NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(N)=O
InChIKey: HJZRYINJBPNAPS-YBBBENEPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibition of 1 nM alpha melanocortin stimulating hormone (MSH) from frog skin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1108.32
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)C(N)=O
InChIKey: RBKYMAQIAMFDOE-QYOOZWMWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Ability to inhibit the binding of [125I]physalaemin to the SP receptors in rat telencephalon slices
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 612.8, ALogP 0.65, HBA 7, HBD 6, PSA 185.51, QED 0.14
Compound (SMILES): COC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC[S+](C)[O-])NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ALBLNOUHKYJANB-QJIWBYFKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Evaluated for the inhibition of [3H]DAGO binding to mu-receptor of guinea pig brain
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 546.65, ALogP -0.47, HBA 8, HBD 5, PSA 182.91, QED 0.16
Compound (SMILES): C[S+]([O-])CC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: BAKAWBMTKDZQCH-GGRUBCQMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Evaluated for the inhibition of [3H]DAGO binding to mu-receptor of guinea pig brain
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 532.62, ALogP -0.56, HBA 7, HBD 6, PSA 193.91, QED 0.17
Compound (SMILES): CNC(=N)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC[S+](C)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(C)C(=O)OC
InChIKey: ZSOUCXHBVUTCNF-WKYCEPGPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Evaluated for the inhibition of [3H]DAGO binding to mu-receptor of guinea pig brain
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 616.74, ALogP -0.29, HBA 8, HBD 7, PSA 204.8, QED 0.06
Compound (SMILES): C[S+]([O-])CC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: FMRTYTBONSAXIF-GGRUBCQMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Evaluated for the inhibition of [3H]DAGO binding to mu-receptor of guinea pig brain
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 531.64, ALogP -1.16, HBA 7, HBD 6, PSA 199.7, QED 0.17
Compound (SMILES): CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC[S+](C)[O-])NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: FOWRITAUQAONCE-LNILZMDTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Evaluated for the inhibition of [3H]DAGO binding to mu-receptor of guinea pig brain
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 545.66, ALogP -0.77, HBA 7, HBD 6, PSA 199.7, QED 0.17
Compound (SMILES): COC(=O)C(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC[S+](C)[O-])NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: GFSQQKCPLXCYPT-PUWBHAJGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Evaluated for the inhibition of [3H]DAGO binding to mu-receptor of guinea pig brain
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 560.67, ALogP -0.08, HBA 8, HBD 5, PSA 182.91, QED 0.16
Compound (SMILES): CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC[S+](C)[O-])NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: MBZDHMSAEWWRFD-LNILZMDTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Evaluated for the inhibition of [3H]DAGO binding to mu-receptor of guinea pig brain
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 546.65, ALogP -0.17, HBA 7, HBD 6, PSA 193.91, QED 0.18
Compound (SMILES): CN(CC(N)=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC[S+](C)[O-])NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: RSBNAOOCIFSYBS-QJIWBYFKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Evaluated for the inhibition of [3H]DAGO binding to mu-receptor of guinea pig brain
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 545.66, ALogP -0.81, HBA 7, HBD 5, PSA 190.91, QED 0.19
Compound (SMILES): COC(=O)CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC[S+](C)[O-])NC(=O)[C@H](Cc1ccc(O)cc1)N=C(N)N
InChIKey: AVGMCYZFGPJTPW-VGORAETMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Evaluated for the inhibition of [3H]DAGO binding to mu-receptor of guinea pig brain
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 602.71, ALogP -0.81, HBA 8, HBD 5, PSA 212.5, QED 0.07
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@@H]1[C@H](O)CCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIKey: SBTXTJJBPQVZJG-GTGWECHQSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 664.76, ALogP -1.94, HBA 11, HBD 8, PSA 249.72, QED 0.06
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)NNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: DPVUQQDISRAKFA-LSTDLKDCSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 575.63, ALogP -2.42, HBA 7, HBD 9, PSA 259.23, QED 0.09
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NCc2ccccc2)CC(=O)NC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O
InChIKey: UWLIKQFWZOPOAX-KLROISQLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from DOR (unknown origin) expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1365.61
Compound (SMILES): COC(=O)CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC[S+](C)[O-])NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: AKYCNGLBGGKTAX-JBIUMHCQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Evaluated for the inhibition of [3H]DAGO binding to mu-receptor of guinea pig brain
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 560.67, ALogP -0.13, HBA 8, HBD 4, PSA 174.12, QED 0.18
Compound (SMILES): CN(CC(=O)O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC[S+](C)[O-])NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: XXFHUWHJQJDUCI-QJIWBYFKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Evaluated for the inhibition of [3H]DAGO binding to mu-receptor of guinea pig brain
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 546.65, ALogP -0.21, HBA 7, HBD 5, PSA 185.12, QED 0.2
Compound (SMILES): C[S+]([O-])CC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)N=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: NSYBRHSOFZCYKH-RUCILLRTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Evaluated for the inhibition of [3H]DAGO binding to mu-receptor of guinea pig brain
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 573.68, ALogP -1.84, HBA 7, HBD 7, PSA 238.08, QED 0.07
Compound (SMILES): COC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC[S+](C)[O-])NC(=O)[C@H](Cc1ccc(O)cc1)N=C(N)N
InChIKey: RRKLITDRRHHDOM-BIPRHWAESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Evaluated for the inhibition of [3H]DAGO binding to mu-receptor of guinea pig brain
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 588.69, ALogP -1.15, HBA 8, HBD 6, PSA 221.29, QED 0.06
Compound (SMILES): CCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@@H](N)CNC(=O)[C@H](CCC)NC(=O)[C@@H](N)CCc1ccccc1)C(=O)O
InChIKey: DLJHXFJAYXMFLO-NGTAMTFRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 HXB2 protease L90M mutant
Measurement: Ki = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 831.03, ALogP 1.06, HBA 9, HBD 11, PSA 296.74, QED 0.03
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)C(=O)NCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCC)C(=O)O
InChIKey: BNJBDOOLMZUPIN-NGTAMTFRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 HXB2 protease L90M mutant
Measurement: Ki = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 817.99, ALogP 2.05, HBA 9, HBD 9, PSA 272.14, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@@H](N)CNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)CCc1ccccc1)C(=O)O
InChIKey: ODTIHPJFTDEXND-DUGSHLAESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 HXB2 protease L90M mutant
Measurement: Ki = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 849.09, ALogP 1.33, HBA 9, HBD 11, PSA 296.74, QED 0.04
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)NNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: DPVUQQDISRAKFA-ZMMAXQRCSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 575.63, ALogP -2.42, HBA 7, HBD 9, PSA 259.23, QED 0.09
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](C(O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KWGMXBJZDBBUHD-ZROJVYTPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity of the electrically induced guinea pig ileum longitudinal muscle-myenteric plexus
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 677.85, ALogP -0.3, HBA 11, HBD 9, PSA 223.34, QED 0.13
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RUNRDTYBZFTQFP-QCIOSCQESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was tested for the inhibition of monoamine oxidase A (MAO A) from human liver
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 661.85, ALogP 0.73, HBA 10, HBD 8, PSA 203.11, QED 0.15
Compound (SMILES): CC[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: IEVGUHJUACDFNA-HNRDJRCMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity of the electrically induced guinea pig ileum longitudinal muscle-myenteric plexus
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 675.87, ALogP 1.12, HBA 10, HBD 8, PSA 203.11, QED 0.15
Compound (SMILES): CC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: IEVGUHJUACDFNA-AMGAHSPLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity of the electrically induced guinea pig ileum longitudinal muscle-myenteric plexus
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 675.87, ALogP 1.12, HBA 10, HBD 8, PSA 203.11, QED 0.15
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(N=[N+]=[N-])cc2)NC(=O)C2(CCCC2)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: FBOAXWIBFYZMMM-XTQOKXPISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Binding potency against Vasopressin V1 receptor in rat liver cells.
Measurement: Kd = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 1197.46
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)C2(CCCC2)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: ARDKRRMQZRROSS-XTQOKXPISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Binding potency against Vasopressin V1 receptor in rat liver cells.
Measurement: Kd = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1201.44
Compound (SMILES): CCC1(CC)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(N=[N+]=[N-])cc2)NC1=O
InChIKey: OLJFBXLUIUPQTH-XTQOKXPISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Binding potency against Vasopressin V1 receptor in rat liver cells.
Measurement: Kd = 2.55 nM (pChEMBL 8.59000015258789)
Descriptors: MW 1199.47
Compound (SMILES): NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=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(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: RTLBWOXXFUFALK-LGYYRGKSSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Binding potency against Vasopressin V1 receptor in rat liver cells.
Measurement: Kd = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1129.25
Compound (SMILES): NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=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(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: RTLBWOXXFUFALK-DFJQZISPSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Binding potency against Vasopressin V1 receptor in rat liver cells.
Measurement: Kd = 53.6 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1129.25
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(N=[N+]=[N-])cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: FCBIPYLHWSAESG-VSANGWNWSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Binding potency against Vasopressin V1 receptor in rat liver cells.
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1143.36
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: LMPRIVBNRCUGFQ-VSANGWNWSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Binding potency against Vasopressin V1 receptor in rat liver cells.
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1147.35
Compound (SMILES): [N-]=[N+]=Nc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC2=O)cc1
InChIKey: BQLRGCYAAWQNHV-DFJQZISPSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Binding potency against Vasopressin V1 receptor in rat liver cells.
Measurement: Kd = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1125.27
Compound (SMILES): [N-]=[N+]=Nc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC2=O)cc1
InChIKey: BQLRGCYAAWQNHV-LGYYRGKSSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Binding potency against Vasopressin V1 receptor in rat liver cells.
Measurement: Kd = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 1125.27
Compound (SMILES): C[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RUNRDTYBZFTQFP-JQSHXNIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity of the electrically induced guinea pig ileum longitudinal muscle-myenteric plexus
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 661.85, ALogP 0.73, HBA 10, HBD 8, PSA 203.11, QED 0.15
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](CCCN=C(N)N)C(=O)NC(C)(C)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: FKRMWNANNKJCTQ-UONOGXRCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 499.62, ALogP -1.43, HBA 7, HBD 7, PSA 242.4, QED 0.06
Compound (SMILES): C[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: XFLRVTGQQXNXBT-HZSPNIEDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 485.59, ALogP -1.82, HBA 7, HBD 7, PSA 242.4, QED 0.06
Compound (SMILES): C[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: XFLRVTGQQXNXBT-MELADBBJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 485.59, ALogP -1.82, HBA 7, HBD 7, PSA 242.4, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](c2ccc(CNC(=O)COCCOCCOCC(=O)O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: JANXNGXRGZTCLF-YENKVUBUSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphaV receptor-mediated adhesion of human PC3 cells to vitronectin after 1 hr by toluidine blue staining
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 841.88, ALogP -2.84, HBA 12, HBD 11, PSA 338.79, QED 0.03
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NP(=O)(O)S)C(=O)NCC(N)=O
InChIKey: PYLOQUFJXMWZIG-ONGXEEELSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 388.39, ALogP -0.68, HBA 4, HBD 6, PSA 150.62, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](CCCCN=C(N)N)C(=O)NCC(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: ZMSBQLFYYSYXGD-UONOGXRCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 485.59, ALogP -1.82, HBA 7, HBD 7, PSA 242.4, QED 0.06
Compound (SMILES): CC(=N)NCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: CXZCTGBJWCGRRI-LSDHHAIUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 470.58, ALogP -0.9, HBA 7, HBD 7, PSA 213.88, QED 0.07
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](CCCNC(N)=O)C(=O)NCC(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: UHBLUUDILUMMEA-QWHCGFSZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 472.55, ALogP -1.82, HBA 7, HBD 7, PSA 233.12, QED 0.07
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](CCCN)C(=O)NCC(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: VWNUZIAJLLXPJE-QWHCGFSZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 429.52, ALogP -1.53, HBA 7, HBD 6, PSA 204.02, QED 0.09
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)C(=O)NO)C(=O)NCC(=O)O
InChIKey: TVEFBZMKWNFKDH-ONGXEEELSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 337.33, ALogP -0.94, HBA 5, HBD 5, PSA 144.83, QED 0.24
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)CC(=O)O
InChIKey: NYOABQUVLHFSAC-WDEREUQCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 457.49, ALogP -3.73, HBA 7, HBD 10, PSA 265.47, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCC(=O)O
InChIKey: SWQONBMWTIHHBM-NWDGAFQWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 471.52, ALogP -3.34, HBA 7, HBD 10, PSA 265.47, QED 0.04
Compound (SMILES): CC(C)C[C@H](C(=O)NO)C(=O)N[C@@H](C)C(=O)NCC(N)=O
InChIKey: FGSNBBSHVNLDMX-YUMQZZPRSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 302.33, ALogP -1.74, HBA 5, HBD 5, PSA 150.62, QED 0.2
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)C(=O)NO)C(=O)NCC(N)=O
InChIKey: WZTIOICGTSYWGW-ONGXEEELSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 336.35, ALogP -1.54, HBA 5, HBD 5, PSA 150.62, QED 0.22
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCc1ccccc1
InChIKey: YGQGFDPODIQQBO-ZWKOTPCHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 503.61, ALogP -1.57, HBA 6, HBD 9, PSA 228.17, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)NCc1ccccc1
InChIKey: ASVIQZXHBYTRED-DLBZAZTESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 504.6, ALogP -2.03, HBA 6, HBD 9, PSA 242.7, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)C(=O)NO
InChIKey: SPHJNGSYONHROL-AWEZNQCLSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 38904.51 nM (pChEMBL 4.409999847412109)
Descriptors: MW 394.43, ALogP 0.07, HBA 6, HBD 5, PSA 145.86, QED 0.28
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
InChIKey: XIUBIMRSCFRWTN-SARDKLJWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Concentration required to inhibit the specific binding of [125I]BH-SP to Neurokinin-1 (NK-1) receptor in rat brain synaptosomes
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 1359.67
Compound (SMILES): C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: AUJQAKJLNYFOHT-CMPLNLGQSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 323.42, ALogP -0.12, HBA 4, HBD 4, PSA 101.29, QED 0.5
Compound (SMILES): CCOC(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: VPHQEGYOMALITM-NWDGAFQWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 443.51, ALogP -2.99, HBA 7, HBD 7, PSA 242.4, QED 0.06
Compound (SMILES): NC(N)=NCCC[C@@H](C=O)NC(=O)CNC(=O)[C@H](N)CCCN=C(N)N
InChIKey: GYSNNEVGEUCRFE-VHSXEESVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 371.45, ALogP -3.78, HBA 6, HBD 7, PSA 230.09, QED 0.07
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: FHZGWHFEXZFQQX-QWHCGFSZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 471.56, ALogP -2.21, HBA 7, HBD 7, PSA 242.4, QED 0.06
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: FHZGWHFEXZFQQX-STQMWFEESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 471.56, ALogP -2.21, HBA 7, HBD 7, PSA 242.4, QED 0.06
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CCC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CCC)C(=O)N(C)[C@H](CC(C)C)C(=O)NC(C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: RXPSXDYPRNOFLI-BUOJKCARSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1216.66
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIKey: NLGBWFHSHJPDQX-PASYTOIYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 1160.6
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)CC(=O)N1C
InChIKey: WGLJIVGIBDNIIT-NOATZLMBSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Inhibitory activity against human formylpeptide receptor (FPR) of human leukemia HL-60 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1160.6
Compound (SMILES): CC[C@@H]1NC(=O)[C@H](C2CCCCC2C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIKey: ZIUGOJDAFBZMGO-QVWVYQRCSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 1186.64
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CCC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: GFIHWQCDCTUQOG-JHBCBLOHSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Inhibitory activity against human formylpeptide receptor (FPR) of human leukemia HL-60 cells
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1202.63
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: IZUOWPDPGMBNCB-GPOCBZBZSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Inhibitory activity against human formylpeptide receptor (FPR) of human leukemia HL-60 cells
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 1232.66
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CCC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: SBCFFJUDXVVUOV-WVXREOFKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1230.69
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: SIIGJNLDNYOKBQ-YCSRFKBKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells
Measurement: IC50 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 1174.58
Compound (SMILES): CC/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: HTAKOGCKAJBTJH-NHTGZYPZSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Inhibitory activity against human formylpeptide receptor (FPR) of human leukemia HL-60 cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1202.63
Compound (SMILES): CC/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: KVUFLOXJKUYFMQ-HQCNNLQUSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1232.66