lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: TXUZVZSFRXZGTL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of fluormone ES2 green binding to recombinant full length human ERalpha expressed in insect cells by fluorescence polarization assay
Measurement: IC50 = 6.29 nM (pChEMBL 8.199999809265137)
Descriptors: MW 387.52, ALogP 5.7, HBA 3, HBD 1, PSA 32.7, QED 0.5
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: TXUZVZSFRXZGTL-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Antagonist activity at recombinant GST-tagged human ERRbeta LBD assessed as inhibition of fluorescein-labeled coactivator peptide recruitment preincubated with enzyme followed by coactivator addition by LanthaScreen TR-FRET assay
Measurement: IC50 = 886 nM (pChEMBL 6.050000190734863)
Descriptors: MW 387.52, ALogP 5.7, HBA 3, HBD 1, PSA 32.7, QED 0.5
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: TXUZVZSFRXZGTL-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Antagonist activity at ERRgamma (unknown origin) assessed as inhibition of co-activator peptide recruitment by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 387.52, ALogP 5.7, HBA 3, HBD 1, PSA 32.7, QED 0.5
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: TXUZVZSFRXZGTL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor alpha after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 387.52, ALogP 5.7, HBA 3, HBD 1, PSA 32.7, QED 0.5
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: TXUZVZSFRXZGTL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor beta after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 387.52, ALogP 5.7, HBA 3, HBD 1, PSA 32.7, QED 0.5
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: TXUZVZSFRXZGTL-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused human ERRbeta ligand binding domain expressed in African green monkey CV1 cells assessed as decrease in receptor transcriptional activity after 45 hrs by luciferase reporter gene assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 387.52, ALogP 5.7, HBA 3, HBD 1, PSA 32.7, QED 0.5
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: TXUZVZSFRXZGTL-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P62509
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused mouse ERRgamma ligand binding domain expressed in African green monkey CV1 cells assessed as decrease in receptor transcriptional activity after 45 hrs by luciferase reporter gene assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 387.52, ALogP 5.7, HBA 3, HBD 1, PSA 32.7, QED 0.5
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: TXUZVZSFRXZGTL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at recombinant human ERalpha expressed in HEK293 cells assessed as inhibition of estradiol-induced YFP-fused SRC1 coactivator recruitment measured after 1 hr in presence of Coelenterazine H by BRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 387.52, ALogP 5.7, HBA 3, HBD 1, PSA 32.7, QED 0.5
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: TXUZVZSFRXZGTL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha (unknown origin) expressed in HEK293T cells assessed as transcriptional activity after 24 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 387.52, ALogP 5.7, HBA 3, HBD 1, PSA 32.7, QED 0.5
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: TXUZVZSFRXZGTL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin) expressed in HEK293T cells assessed as inhibition of 17beta-estradiol stimulated transcriptional activity after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 387.52, ALogP 5.7, HBA 3, HBD 1, PSA 32.7, QED 0.5
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: TXUZVZSFRXZGTL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin) expressed in HEK293T cells assessed as inhibition of 17beta-estradiol stimulated transcriptional activity after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 387.52, ALogP 5.7, HBA 3, HBD 1, PSA 32.7, QED 0.5
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: TXUZVZSFRXZGTL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for estrogen receptor alpha
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 387.52, ALogP 5.7, HBA 3, HBD 1, PSA 32.7, QED 0.5
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: TXUZVZSFRXZGTL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for estrogen receptor beta
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 387.52, ALogP 5.7, HBA 3, HBD 1, PSA 32.7, QED 0.5
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: TXUZVZSFRXZGTL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using radioligand binding assay.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 387.52, ALogP 5.7, HBA 3, HBD 1, PSA 32.7, QED 0.5
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: TXUZVZSFRXZGTL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using radioligand binding assay.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 387.52, ALogP 5.7, HBA 3, HBD 1, PSA 32.7, QED 0.5
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: TXUZVZSFRXZGTL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using estrogen response element (ERE) assay.
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 387.52, ALogP 5.7, HBA 3, HBD 1, PSA 32.7, QED 0.5
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: TXUZVZSFRXZGTL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using estrogen response element (ERE) assay.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 387.52, ALogP 5.7, HBA 3, HBD 1, PSA 32.7, QED 0.5
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: TXUZVZSFRXZGTL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for Estrogen receptor alpha
Measurement: EC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 387.52, ALogP 5.7, HBA 3, HBD 1, PSA 32.7, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccc(F)cc1
InChIKey: UNTYULOIKNKYHN-FHWLQOOXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 506.58, ALogP 1.12, HBA 6, HBD 4, PSA 169.21, QED 0.16
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccsc1
InChIKey: VGFDMPDZPNMFII-YESZJQIVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 494.62, ALogP 1.04, HBA 7, HBD 4, PSA 169.21, QED 0.16
Compound (SMILES): CC(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIKey: RHDQSXBRKYQKGM-ULQDDVLXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 477.52, ALogP 2.94, HBA 5, HBD 2, PSA 104.81, QED 0.56
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1NCCc2ccccc21
InChIKey: GBNKGLWEDJOYBL-RYQLBKOJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 414.51, ALogP -0.19, HBA 5, HBD 5, PSA 140.41, QED 0.17
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)C1CCc2ccccc2N1
InChIKey: LFIGHRNZFXNOEV-YKOWGRMDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 414.51, ALogP 0.35, HBA 5, HBD 5, PSA 140.41, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1Cc2ccccc2CN1
InChIKey: WXVYOXMMXUJYLQ-KSZLIROESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 414.51, ALogP -0.36, HBA 5, HBD 5, PSA 140.41, QED 0.17
Compound (SMILES): CCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C
InChIKey: QBDKRHFVKGPFQS-IHRRRGAJSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 437.46, ALogP 2.02, HBA 5, HBD 2, PSA 104.81, QED 0.6
Compound (SMILES): CC(C)[C@H](NC(=O)COc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIKey: QLERRUOHHAOZFM-IHPCNDPISA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 499.53, ALogP 2.47, HBA 5, HBD 2, PSA 104.81, QED 0.51
Compound (SMILES): CC(C)COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C
InChIKey: KSUVYULUXJGYDW-JYJNAYRXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 465.51, ALogP 2.66, HBA 5, HBD 2, PSA 104.81, QED 0.54
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CSC[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YTGBLEYSZQMQKR-BLYCEMGBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibitory activity against HIV-1 integrase enzyme 3'-end processing
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 1776.12
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CSCC[C@@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: CMNIAMITDSRCEF-OJIQKMBISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibitory activity against HIV-1 integrase enzyme 3'-end processing
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 1790.14
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](CCSCC[C@@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: WJAYTWRAJGKXAJ-UETHDCDCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibitory activity against HIV-1 integrase enzyme 3'-end processing
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 1804.17
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: AZBAOXFFFLMUBH-SDHOMARFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Tested for binding affinity against mu opioid receptor fby displacing [3H]- DAMGO radioligand from rat brain membrane preparations
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 487.56, ALogP 2.03, HBA 5, HBD 4, PSA 132.96, QED 0.38
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CSCSC[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YWAJNNHNKLOWQF-MGEJTEOVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibitory activity against HIV-1 integrase enzyme 3'-end processing
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 1822.21
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: MJWYOGSHVHNPBX-BLYCEMGBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibitory activity against HIV-1 integrase enzyme 3'-end processing
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 1808.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=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(=O)N[C@@H](CCS(C)(=O)=O)C(N)=O
InChIKey: VRAGPHDTXRPMRS-MBIHMLSFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Evaluated for the binding affinity against NK1 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1393.68
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UWYNLJBVGHKGPT-FWEHEUNISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Apparent affinity to inhibit binding of [3H]pCCK-8 to Cholecystokinin type B receptor of guinea pig brain membranes
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 679.78, ALogP 1, HBA 8, HBD 8, PSA 247.83, QED 0.1
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WIYNKXICRSDZRH-WGXSSYHUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Apparent affinity to inhibit binding of [3H]pCCK-8 to Cholecystokinin type B receptor of guinea pig brain membranes
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1177.35
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C[C@@H]2O[C@H](CNC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)[C@@H](O)[C@H]2O
InChIKey: KRHRGBAIIVZWFH-FBWMKEJHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from alphaV-beta3 integrin of human skin fibroblasts
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 501.5, ALogP -5.18, HBA 9, HBD 10, PSA 265.29, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)C/C=C/CNC(=O)CCCCC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DGHXJIMVZUZNHG-PFDIKQLDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for their ability to inhibit the alpha-thrombin-mediated hydrolysis of the fluorescent substrate Tos-Gly-Pro-Arg-Amc
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1453.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CCCC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: OHTCPYQUHLJPCU-LNMIPNPRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for their ability to inhibit the alpha-thrombin-mediated hydrolysis of the fluorescent substrate Tos-Gly-Pro-Arg-Amc
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 2562.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: TZEVRKBZGPOZGK-SSHNGZMKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for their ability to inhibit the alpha-thrombin-mediated hydrolysis of the fluorescent substrate Tos-Gly-Pro-Arg-Amc
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 2534.64
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@@H]2O[C@H](CNC1=O)[C@@H](O)[C@H]2O
InChIKey: NARUTADEBMJSCY-BZQKQVARSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from alphaV-beta3 integrin of human skin fibroblasts
Measurement: IC50 = 98100 nM (pChEMBL 4.010000228881836)
Descriptors: MW 600.63, ALogP -5.25, HBA 10, HBD 10, PSA 296.89, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: GHRXUTSCBPKJOA-OOGQMBCRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for their ability to inhibit the alpha-thrombin-mediated hydrolysis of the fluorescent substrate Tos-Gly-Pro-Arg-Amc
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 2576.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CCC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: ABTLTWDOUWEKIR-BBOKHZHZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for their ability to inhibit the alpha-thrombin-mediated hydrolysis of the fluorescent substrate Tos-Gly-Pro-Arg-Amc
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 2548.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: QMOCBKJEVASUEX-WSFOUUQFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity of compound against HIV-1 integrase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 2039.49
Compound (SMILES): CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)NCc1ccccc1
InChIKey: SDJZZUWGQQRKKX-FFCWLMFUSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory concentration against Protease
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 787.91, ALogP 0.19, HBA 9, HBD 8, PSA 269.51, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)C(C)C
InChIKey: JXDNUMOTWHZSCB-AQWUCYAWSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against NS3-4A pep protease
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 702.78, ALogP -1.91, HBA 10, HBD 9, PSA 277.71, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(NC(=N)N)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCCN)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(C)(C)C)C(=O)O
InChIKey: NGHVUEJSKRCXOE-YYEFLYTNSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 1465.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCCN)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)c1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: YDVSDVGYODZMIE-FIDLVILUSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1451.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc(O)c1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCCN)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C1CCN(C(=N)N)CC1)C(C)(C)C)C(=O)O
InChIKey: VAGOXKCSQHIDBF-ALPLVWNESA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 1443.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCCN)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C1CCN(C(=N)N)CC1)C1CCNCC1)C(C)(C)C)C(=O)O
InChIKey: UMHUGNUEMQGGKA-MINQDWFNSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide
Measurement: IC50 = 59.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1427.67
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CCCCNC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: RDORPONJAXSNEH-LYXINOJLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro mu opioid activity was determined by its ability to inhibit the electrically induced contractions of smooth muscle preparations in guinea pig ileum (GPI)
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 624.74, ALogP 1.98, HBA 6, HBD 7, PSA 178.44, QED 0.16
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccccc2)CCCCNC1=O
InChIKey: WTSQRSCMGUSYGR-QMZRJTEUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro mu opioid activity was determined by its ability to inhibit the electrically induced contractions of smooth muscle preparations in guinea pig ileum (GPI)
Measurement: IC50 = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 509.61, ALogP 0.28, HBA 6, HBD 6, PSA 162.65, QED 0.33
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccccc2)CCCCNC1=O
InChIKey: WTSQRSCMGUSYGR-VAFVZNMKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro mu opioid activity was determined by its ability to inhibit the electrically induced contractions of smooth muscle preparations in guinea pig ileum (GPI)
Measurement: IC50 = 1827 nM (pChEMBL 5.739999771118164)
Descriptors: MW 509.61, ALogP 0.28, HBA 6, HBD 6, PSA 162.65, QED 0.33
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC1=O
InChIKey: SOWBCHKRRDXSQT-QMZRJTEUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro mu opioid activity was determined by its ability to inhibit the electrically induced contractions of smooth muscle preparations in guinea pig ileum (GPI)
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 509.61, ALogP 0.28, HBA 6, HBD 6, PSA 162.65, QED 0.33
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CCCCNC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: RDORPONJAXSNEH-JIBNBMRDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro mu opioid activity was determined by its ability to inhibit the electrically induced contractions of smooth muscle preparations in guinea pig ileum (GPI)
Measurement: IC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 624.74, ALogP 1.98, HBA 6, HBD 7, PSA 178.44, QED 0.16
Compound (SMILES): CCC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: XKSLGEKDOUFYHP-FKBYEOEOSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 503.64, ALogP 3.3, HBA 6, HBD 3, PSA 130.67, QED 0.31
Compound (SMILES): CC[C@@H]1NC(=O)c2cccc(c2)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N(C)C1=O
InChIKey: JWRYVLUXFOYZCH-BZSNNMDCSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaV-beta3 interaction with vitronectin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.61, ALogP -2.22, HBA 7, HBD 7, PSA 238.41, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: QQPOIQGETZNORH-PGGYXFKHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 of Guinea pig brain homogenate using [3H]U-69593
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 1319.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)CN1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VNNOAPBNQWNWSP-PGGYXFKHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 of Guinea pig brain homogenate using [3H]U-69593
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 1319.67
Compound (SMILES): CC[C@H](C)[C@@H](CN[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KRYGXADEBDIESF-KCTDGSTESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 of Guinea pig brain homogenate using [3H]U-69593
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 1347.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ANJXEKUKGCQXNN-WPVLUZQDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 of Guinea pig brain homogenate using [3H]U-69593
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 1362.7
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C[S+]([O-])CC(C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: DMXRDQJVBMEHPP-SKZLXOMOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 668.69, ALogP -4.43, HBA 10, HBD 11, PSA 325.29, QED 0.05
Compound (SMILES): CC(=O)N[C@@H]1CSSC[C@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(CN)cc2)NC(=O)[C@@H]2N(CSC2(C)C)C(=O)[C@H](CC(N)=O)NC1=O
InChIKey: IHTQUFFCUYSOIH-GXPPLTDNSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human gel filtered platelet aggregation mediated by 10 uM ADP
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 870, ALogP -3.24, HBA 14, HBD 10, PSA 338.62, QED 0.11
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC2=O)cc1
InChIKey: RRPUNOOJZOAZNU-ALERXTORSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet aggregation
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1136.29
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: KGFRJOXTDUHEFL-SDFAOIKNSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2 SH2 domain binding
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 733.76, ALogP -2.05, HBA 11, HBD 9, PSA 298.44, QED 0.09
Compound (SMILES): CN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OEJIVAWEKRZHJP-ZYADHFCISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 determined by displacing [3H]DAMGO from rat brain membrane binding sites
Measurement: Ki = 4.08 nM (pChEMBL 8.390000343322754)
Descriptors: MW 675.83, ALogP 3.03, HBA 6, HBD 5, PSA 153.86, QED 0.15
Compound (SMILES): CC(C)=CCc1cc(C(O)C2NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)CNC2=O)ccc1O
InChIKey: BNPYZZVTLFIGQT-HQGJUUJZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]- substance P binding to human astrocytoma cells (NK1)
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 800.91, ALogP 0.12, HBA 9, HBD 9, PSA 251.16, QED 0.15
Compound (SMILES): CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(C(O)c2ccc(O)cc2)NC(=O)CNC1=O
InChIKey: SYBLQDYULNRQHI-XQAWPAGHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]- substance P binding to human astrocytoma cells (NK1)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 732.8, ALogP -1.39, HBA 9, HBD 9, PSA 251.16, QED 0.15
Compound (SMILES): COc1ccc(C(O)C2NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)CNC2=O)cc1
InChIKey: XVVRWYWOSKYJQI-BUCIFIAKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]- substance P binding to human astrocytoma cells (NK1)
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 746.82, ALogP -1.08, HBA 9, HBD 8, PSA 240.16, QED 0.15
Compound (SMILES): CCC(C)Cc1cc(C(O)C2NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)CNC2=O)ccc1OC
InChIKey: DSJWALPDJGTOER-PQVVEJPOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]- substance P binding to human astrocytoma cells (NK1)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 816.96, ALogP 0.5, HBA 9, HBD 8, PSA 240.16, QED 0.15
Compound (SMILES): COc1ccc(CC2NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)CNC2=O)cc1
InChIKey: MNBKIVMHPMYHKA-YDGJAZGUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]- substance P binding to human astrocytoma cells (NK1)
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 730.82, ALogP -0.57, HBA 8, HBD 7, PSA 219.93, QED 0.17
Compound (SMILES): CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccc3[nH]ccc3c2)NC(=O)CNC1=O
InChIKey: HXZCJYPATITNRU-AOFBEVEVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]- substance P binding to human astrocytoma cells (NK1)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 739.83, ALogP -0.1, HBA 7, HBD 8, PSA 226.49, QED 0.14
Compound (SMILES): COc1ccc(C(O)C2NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)CNC2=O)cc1CC=C(C)C
InChIKey: AKYTXQMNKDSGBV-MTLCXYRFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]- substance P binding to human astrocytoma cells (NK1)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 814.94, ALogP 0.42, HBA 9, HBD 8, PSA 240.16, QED 0.15
Compound (SMILES): CCC(C)Cc1cc(CC2NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)CNC2=O)ccc1OC
InChIKey: XDAGGXHDRUKNTB-ABQZONIHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]- substance P binding to human astrocytoma cells (NK1)
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 800.96, ALogP 1.01, HBA 8, HBD 7, PSA 219.93, QED 0.17
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O
InChIKey: PKKIDZFGRQACGB-QORCZRPOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibitory concentration against [3H]DAMGO binding to Opioid receptor mu 1 in rat brain membrane
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 579.65, ALogP 0.17, HBA 7, HBD 5, PSA 182.37, QED 0.25
Compound (SMILES): CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O
InChIKey: MRHAPHFJBAUDTR-WPQKMFINSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]- substance P binding to human astrocytoma cells (NK1)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 716.8, ALogP -0.88, HBA 8, HBD 8, PSA 230.93, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)NCC(N)=O
InChIKey: HOWBSMILMYIFKQ-OFDWUFTBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Evaluated for gonadotropin-releasing hormone receptor binding by displacing the 50% of the bound tracer [125I][D-Lys6]-GnRH radioligand in rat pituitary receptors
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 1253.43
Compound (SMILES): CC(=O)N[C@@H]1CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(=O)O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: PIHBUAVCWXDWIB-GGSQWDIVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity against human melanocortin receptor 3 (hMC3R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1539.6
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCCNC(=O)CC[C@@H](NC(=O)[C@H](CCCC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](N)Cc2ccccc2)C(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: CQHLNCPJLNXFBC-SFSSBKPXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor (hET -A)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 3578.24
Compound (SMILES): CC(=O)N[C@@H]1CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(=O)O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: RBZTXCPXQHRLIB-COPXCHQZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity against human melanocortin receptor 3 (hMC3R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1520.77
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)CC3(CCCCC3)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: QVQOGNOOAMQKCE-ZTYVOHGWSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity to human vasopressin V1a receptor by radioligand displacement assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1151.38
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)C1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](C[C@@H](C)CC)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: WVOQFNOZCJSUSJ-TYZCMXGPSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Compound was evaluated for in vitro binding affinity to cyclophilin A (CyP-A)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1216.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: FUIHPXYPPTXXCN-JDXVNGGUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibitory concentration against [3H]DAMGO binding to Opioid receptor mu 1 in rat brain membrane
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 803.96, ALogP 1.08, HBA 9, HBD 6, PSA 231.78, QED 0.13
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCNC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc2ccc(OS(=O)(=O)O)cc2)C(=O)N[C@@H](CCCC)C(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: RGJCMCCPAYOLOE-BZRKBBNRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of 0.2 nM [3H]pCCK-8 from guinea pig brain membranes
Measurement: Ki = 6.43 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1260.43
Compound (SMILES): CN[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCNC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(NC(C)=O)cc1)NC(=O)[C@H](Cc1ccc(NC(C)=O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(N)=O
InChIKey: YPAXJLKEATXHQW-GHSRHIAPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of binding of radiolabeled histrelin to Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary gland membranes
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 1548.25
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(N)=O)N(C)C(=O)CCNC(C)C)cc1
InChIKey: VJZPUUGPEMLQFK-YSYLTIPWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of binding of radiolabeled histrelin to Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary gland membranes
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1562.24
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(N)=O)N(C)C(=O)CC(C)C)cc1
InChIKey: KJOTXMRLHQHGLD-JDMDKSDVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of binding of radiolabeled histrelin to Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary gland membranes
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 1590.29
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](N)C(N)=O)cc1
InChIKey: JSDWUYYPOBUWFO-AQTJSYKRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of binding of radiolabeled histrelin to Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary gland membranes
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 1534.23
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C(N)=O)N(C)C=O)cc1
InChIKey: LRFRCDNKZQUTCO-XWMPQANASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of binding of radiolabeled histrelin to Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary gland membranes
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 1576.26
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCNC(=O)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc2ccc(OS(=O)(=O)O)cc2)C(=O)N[C@@H](CCCC)C(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: RGJCMCCPAYOLOE-BIDFHNDWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Ability to displace specific binding of 0.2 nM [3H]Boc[Nle28,31]-CCK27-33 from guinea pig brain membranes
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1260.43
Compound (SMILES): CC(C)CC(C)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ASQQCHZPNVTTRH-ZMKYACIDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of electrically evoked contraction of guinea pig ileum (myenteric plexus:longitudinal muscle preparation) by antagonist action at mu 1 opioid receptors
Measurement: IC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 408.5, ALogP -0.59, HBA 6, HBD 6, PSA 153.78, QED 0.29
Compound (SMILES): CC(C)CC(C)NC(=O)CNC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: PDXVJTHNKZZZIA-KHMGXFTDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of electrically evoked contraction of guinea pig ileum (myenteric plexus:longitudinal muscle preparation) by antagonist action at mu 1 opioid receptors
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 464.61, ALogP 1.23, HBA 6, HBD 5, PSA 142.78, QED 0.31
Compound (SMILES): CC[C@H](O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: CBPOZLIYAVCTOE-QQMZDXHTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of electrically evoked contraction of guinea pig ileum (myenteric plexus:longitudinal muscle preparation) by antagonist action at mu 1 opioid receptors
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 714.82, ALogP -1.16, HBA 10, HBD 10, PSA 269.51, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@H](C)O)C(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIKey: CTQBZZOOOPNMNB-RKIDTLIPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of electrically evoked contraction of guinea pig ileum (myenteric plexus:longitudinal muscle preparation) by antagonist action at mu 1 opioid receptors
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 712.8, ALogP -1.45, HBA 10, HBD 9, PSA 260.72, QED 0.09
Compound (SMILES): Nc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)O)cc1
InChIKey: REJKAHIXNQDWPR-YRCZKMHPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory activity against Opioid receptor delta 1 using [3H]DPDPE
Measurement: IC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 649.75, ALogP 2.34, HBA 7, HBD 6, PSA 188.08, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: RKYJTDSQXOMDAD-JKXTZXEVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibitory concentration against [3H]DAMGO binding to Opioid receptor mu 1 in rat brain membrane
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 789.93, ALogP 0.69, HBA 9, HBD 6, PSA 231.78, QED 0.14