lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cc(/C=N/OCCCCCCCCCCO/N=C/c2ccc(OCc3ccccc3)cc2)ccc1O
InChIKey: BBROGHGGTFCSQT-IENBMRAWSA-N
Target: Secreted effector protein (SINGLE PROTEIN), Yersinia pestis
UniProt: O68720
Assay: Inhibition of Yersinia pestis YopH after 15 mins by pNPP hydrolysis assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 546.66, ALogP 7.19, HBA 7, HBD 2, PSA 109.94, QED 0.09
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C1/Nc2ccc(Cl)cc2/C1=N/O
InChIKey: WLHIZGBMMCWBDS-GRMZDKMOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 346.17, ALogP 3.96, HBA 4, HBD 3, PSA 73.72, QED 0.38
Compound (SMILES): O=C1Nc2ccc(F)cc2/C1=C1/Nc2ccc(Cl)cc2/C1=N/O
InChIKey: TUNDHEWALVEIHI-GRMZDKMOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 329.72, ALogP 3.45, HBA 4, HBD 3, PSA 73.72, QED 0.39
Compound (SMILES): O=C1Nc2ccc(OC(F)(F)F)cc2/C1=C1/Nc2ccc(Cl)cc2/C1=N/O
InChIKey: HAIDAJYANQRPAK-UDKSZPIESA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 76.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 395.72, ALogP 4.21, HBA 5, HBD 3, PSA 82.95, QED 0.38
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1/Nc2ccc(F)cc2/C1=N/O
InChIKey: OBLYGMMZHGPXSF-UJZLGWIISA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 1.71 nM (pChEMBL 8.770000457763672)
Descriptors: MW 340.27, ALogP 2.7, HBA 6, HBD 3, PSA 116.86, QED 0.32
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C1/Nc2ccc(F)cc2/C1=N/O
InChIKey: OCKBKXJGNKGAPO-GRMZDKMOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 8.01 nM (pChEMBL 8.100000381469727)
Descriptors: MW 329.72, ALogP 3.45, HBA 4, HBD 3, PSA 73.72, QED 0.39
Compound (SMILES): O=C1Nc2ccc(F)cc2/C1=C1/Nc2ccc(F)cc2/C1=N/O
InChIKey: GYLGETKVJKEXJD-GRMZDKMOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 1.83 nM (pChEMBL 8.739999771118164)
Descriptors: MW 313.26, ALogP 2.93, HBA 4, HBD 3, PSA 73.72, QED 0.4
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)Nc1ccc(C(F)(F)F)cc1
InChIKey: PBPHORKZQFVCTI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 393.37, ALogP 3.82, HBA 3, HBD 2, PSA 70.67, QED 0.83
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccc(C(=O)N2CCOCC2)cc1
InChIKey: PSGYWNNOKIAPNF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 409.36, ALogP 3.7, HBA 4, HBD 2, PSA 79.9, QED 0.81
Compound (SMILES): O=C(Nc1ccc(C(=O)NCC(=O)N2CCOCC2)cc1)Nc1ccc(C(F)(F)F)cc1
InChIKey: WTPPGLHMXOQFOS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 450.42, ALogP 2.94, HBA 4, HBD 3, PSA 99.77, QED 0.65
Compound (SMILES): COCCNC(=O)c1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: QOXVJBYEFXEYBU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 371.48, ALogP 3.15, HBA 3, HBD 3, PSA 79.46, QED 0.67
Compound (SMILES): CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2F)CC1
InChIKey: WQSHNCRTGRDIHQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 424.4, ALogP 3.88, HBA 3, HBD 2, PSA 64.68, QED 0.74
Compound (SMILES): CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIKey: QOCDRKDIKYEXFE-QDXQZTBOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using fluorescent peptide substrate after 5 mins
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 618.86, ALogP 4.34, HBA 6, HBD 5, PSA 145.86, QED 0.18
Compound (SMILES): COc1ccc(CCn2c3c(c(=O)[nH]c2=S)CN(C)CN3)cc1OC
InChIKey: UCAIRVAHANJBTH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 362.46, ALogP 1.98, HBA 7, HBD 2, PSA 71.52, QED 0.79
Compound (SMILES): COc1ccc(CCn2c3c(c(=O)[nH]c2=S)CN(CC(C)C)CN3)cc1OC
InChIKey: ZQZRSGVEEBFWSZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 404.54, ALogP 3.01, HBA 7, HBD 2, PSA 71.52, QED 0.69
Compound (SMILES): COc1ccc(CCn2c3c(c(=O)[nH]c2=S)CN(C(C)C)CN3)cc1OC
InChIKey: RPFKIFDEHDLJIO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.51, ALogP 2.76, HBA 7, HBD 2, PSA 71.52, QED 0.74
Compound (SMILES): Cc1cccc(CSc2nc(Cl)cc(Cc3ccccc3)n2)c1
InChIKey: RAAUQMJZSYTMRI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of biotin-dUTP labeled HIV-1 reverse transcriptase after 30 mins colorimetric streptavidin alkaline phosphatase reporter system
Measurement: IC50 = 90770 nM (pChEMBL 4.039999961853027)
Descriptors: MW 340.88, ALogP 5.32, HBA 3, HBD 0, PSA 25.78, QED 0.36
Compound (SMILES): Cc1cccc(CSc2nc(N)cc(Cc3ccccc3)n2)c1
InChIKey: QMEXVDGODJGCJA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of biotin-dUTP labeled HIV-1 reverse transcriptase after 30 mins colorimetric streptavidin alkaline phosphatase reporter system
Measurement: IC50 = 18030 nM (pChEMBL 4.739999771118164)
Descriptors: MW 321.45, ALogP 4.25, HBA 4, HBD 1, PSA 51.8, QED 0.56
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(CNN3CCCC3)ccc1C2=O
InChIKey: CMULQNKJKAJXOM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 371.44, ALogP 3.04, HBA 6, HBD 2, PSA 84.14, QED 0.57
Compound (SMILES): Nc1nc(-c2ccc(F)cc2)c2c(n1)-c1cc(CNN3CCCC3)ccc1C2=O
InChIKey: YYYIDTIJNXZLBB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 389.43, ALogP 3.18, HBA 6, HBD 2, PSA 84.14, QED 0.56
Compound (SMILES): CN(C)CCN(C)Cc1ccc2c(c1)-c1nc(N)nc(-c3ccccc3)c1C2=O
InChIKey: KQGKBJVLEOOULK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 387.49, ALogP 2.93, HBA 6, HBD 1, PSA 75.35, QED 0.55
Compound (SMILES): O=C1Nc2ccc(OC(F)(F)F)cc2/C1=C1/Nc2ccc(F)cc2/C1=N/O
InChIKey: HTMUHPTULJNHSI-UDKSZPIESA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 60.3 nM (pChEMBL 7.21999979019165)
Descriptors: MW 379.27, ALogP 3.69, HBA 5, HBD 3, PSA 82.95, QED 0.31
Compound (SMILES): Cc1ccc2c(c1)C(=N/O)/C(=C1/C(=O)Nc3ccc([N+](=O)[O-])cc31)N2
InChIKey: DCHKXKJBIKNINP-UULHFOEUSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 8.68 nM (pChEMBL 8.0600004196167)
Descriptors: MW 336.31, ALogP 2.87, HBA 6, HBD 3, PSA 116.86, QED 0.32
Compound (SMILES): C[S+]([O-])c1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: LMXGOWNIGCDDEQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 511.86, ALogP 5.37, HBA 5, HBD 1, PSA 73.22, QED 0.47
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(C(=O)NCCN2CCCC2)c(F)c1
InChIKey: TZRTVCFCPWBEDL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 438.43, ALogP 4.31, HBA 3, HBD 3, PSA 73.47, QED 0.59
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(C(=O)NCCN2CCOCC2)c(F)c1
InChIKey: DYVQIUJPPVRSQK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 454.42, ALogP 3.55, HBA 4, HBD 3, PSA 82.7, QED 0.58
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(C(=O)N2CCOCC2)c(F)c1
InChIKey: LTSIRPCPJIDJCV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 377.8, ALogP 3.6, HBA 3, HBD 2, PSA 70.67, QED 0.86
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(C(=O)N2CCOCC2)c(F)c1
InChIKey: MZGKAPNKYSMPAV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 411.36, ALogP 3.96, HBA 3, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCNCC2)cc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: JCEDSXSLRLILCG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 382.51, ALogP 2.82, HBA 3, HBD 3, PSA 73.47, QED 0.75
Compound (SMILES): COc1ccc(CCn2c3c(c(=O)[nH]c2=S)CN(Cc2ccccc2)CN3)cc1OC
InChIKey: MPGYLBUVNALILU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 438.55, ALogP 3.55, HBA 7, HBD 2, PSA 71.52, QED 0.55
Compound (SMILES): COc1ccc(CCn2c3c(c(=O)[nH]c2=S)CN(c2ccccc2)CN3)cc1OC
InChIKey: ZXWOFRZNOXWCAN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.53, ALogP 3.56, HBA 7, HBD 2, PSA 71.52, QED 0.59
Compound (SMILES): c1ccc(-c2nnn[nH]2)c(-c2ccc(CCc3nc(CC4CCCC4)c[nH]3)cc2)c1
InChIKey: AVFLPCCKTSYVRA-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 398.51, ALogP 4.77, HBA 4, HBD 2, PSA 83.14, QED 0.47
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccccc3O)cc2)n1
InChIKey: TXDPUIMKHKWTSS-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 348.49, ALogP 5.55, HBA 2, HBD 2, PSA 48.91, QED 0.59
Compound (SMILES): O=C1NC(=O)C(c2ccccc2-c2ccc(CCC3N=CC(CC4CCCC4)=N3)cc2)S1
InChIKey: ZIJRQHVPSNVIQR-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 445.59, ALogP 5.74, HBA 5, HBD 1, PSA 70.89, QED 0.59
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccccc3OCC(=O)O)cc2)n1
InChIKey: PLYSMWJHSAZJFO-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 406.53, ALogP 5.3, HBA 3, HBD 2, PSA 75.21, QED 0.48
Compound (SMILES): COCCN1CCN(CCCN/C(=N\C#N)c2ccncc2)CC1
InChIKey: YILFISUCOQTMBV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin hydrochloride from 5-HT2A receptor in Sprague-Dawley rat brain cortex after 15 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 330.44, ALogP 0.55, HBA 6, HBD 1, PSA 76.78, QED 0.32
Compound (SMILES): CCOCCN1CCN(CCCN/C(=N\C#N)c2ccncc2)CC1
InChIKey: MNIOPDQWMDBIKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat brain cortex after 30 mins liquid scintillation spectrometer
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 344.46, ALogP 0.94, HBA 6, HBD 1, PSA 76.78, QED 0.31
Compound (SMILES): CCOC(=O)c1cc2c(N)c3c(nc2nc1C)CCCC3
InChIKey: XGQUEKANWWMGAJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown orign) by Lineweaver-Burke plot
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 285.35, ALogP 2.58, HBA 5, HBD 1, PSA 78.1, QED 0.86
Compound (SMILES): Cc1nc2nc3c(c(N)c2cc1C(=O)O)CCCC3
InChIKey: YNCKPQYTINXSFL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 257.29, ALogP 2.1, HBA 4, HBD 2, PSA 89.1, QED 0.82
Compound (SMILES): Cc1nc2nc3c(c(N)c2cc1C(=O)[O-])CCCC3.[Na+]
InChIKey: JTRNDKTWAKQSQT-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 257.29, ALogP 2.1, HBA 4, HBD 2, PSA 89.1, QED 0.82
Compound (SMILES): COc1ccc2c(c1)C(=N/O)/C(=C1/C(=O)Nc3ccc([N+](=O)[O-])cc31)N2
InChIKey: VQKKJKLDDFTSBC-UULHFOEUSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 352.31, ALogP 2.57, HBA 7, HBD 3, PSA 126.09, QED 0.33
Compound (SMILES): COc1ccc2c(c1)C(=N/O)/C(=C1/C(=O)Nc3ccc(F)cc31)N2
InChIKey: VFHBHZIGOUQHPK-NYOUHLRHSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 325.3, ALogP 2.8, HBA 5, HBD 3, PSA 82.95, QED 0.43
Compound (SMILES): COc1ccc2c(c1)C(=N/O)/C(=C1/C(=O)Nc3ccc(OC(F)(F)F)cc31)N2
InChIKey: MDEKPBNFQHLCJX-BXUILLGGSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 8620 nM (pChEMBL 5.059999942779541)
Descriptors: MW 391.31, ALogP 3.56, HBA 6, HBD 3, PSA 92.18, QED 0.41
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1/Nc2ccc(Br)cc2/C1=N/O
InChIKey: RAFWSIQGGUBJOQ-UJZLGWIISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-fused rat recombinant DYRK1A expressed in Escherichia coli assessed as [gamma-33P]ATP incorporation after 10 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.18, ALogP 3.32, HBA 6, HBD 3, PSA 116.86, QED 0.29
Compound (SMILES): O=C(NN1CCCCC1)c1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2)c1I
InChIKey: MCLDRTREOJASMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of CP-55940-induced [3H]arachidonic acid release
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 575.66, ALogP 6.23, HBA 4, HBD 1, PSA 50.16, QED 0.38
Compound (SMILES): CCSc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: HFDABXMRZCZJQL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 509.89, ALogP 6.74, HBA 5, HBD 1, PSA 50.16, QED 0.37
Compound (SMILES): CC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIKey: SNUPLNVBDRWTFT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 470.52, ALogP 4.06, HBA 4, HBD 2, PSA 81.75, QED 0.69
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1
InChIKey: QJHWPRPGPDVSRU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 472.49, ALogP 2.96, HBA 5, HBD 3, PSA 99.77, QED 0.58
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: WHBIVIJHDUCCJP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 429.42, ALogP 3.37, HBA 4, HBD 2, PSA 87.74, QED 0.78
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(S(=O)(=O)CCCN2CCOCC2)cc1
InChIKey: YLKFEWIJLPIXML-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 403.5, ALogP 2.83, HBA 5, HBD 2, PSA 87.74, QED 0.74
Compound (SMILES): CN(C)CCN(C)C(=O)c1ccc2c(c1)-c1nc(N)nc(-c3ccccc3)c1C2=O
InChIKey: KWNQLIKVSUPVBX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonistic activity at adenosine A2A receptor
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 401.47, ALogP 2.57, HBA 6, HBD 1, PSA 92.42, QED 0.55
Compound (SMILES): CCN(CC)CCN(C)C(=O)c1ccc2c(c1)-c1nc(N)nc(-c3ccccc3)c1C2=O
InChIKey: BAYXBWKQTLRHKB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonistic activity at adenosine A2A receptor
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 429.52, ALogP 3.35, HBA 6, HBD 1, PSA 92.42, QED 0.48
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc2c(c1)-c1nc(N)nc(-c3ccccc3)c1C2=O
InChIKey: WJGBYZBWLQKBTQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonistic activity at adenosine A2A receptor
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 415.5, ALogP 3.01, HBA 6, HBD 2, PSA 101.21, QED 0.48
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(C(=O)NCCN3CCOCC3)ccc1C2=O
InChIKey: HEXQGNRSPOMWKM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonistic activity at adenosine A2A receptor
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 429.48, ALogP 2, HBA 7, HBD 2, PSA 110.44, QED 0.5
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccccc3OCc3nc(=S)[nH][nH]3)cc2)n1
InChIKey: BNGYBTOLZSFSOV-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 461.64, ALogP 6.2, HBA 4, HBD 3, PSA 82.38, QED 0.25
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccccc3OCc3ncn[nH]3)cc2)n1
InChIKey: VVQGNIINIQGJHM-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 429.57, ALogP 5.54, HBA 4, HBD 2, PSA 79.48, QED 0.35
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccccc3OCc3nc(N)n[nH]3)cc2)n1
InChIKey: ORZHWUMVNDRVKD-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 444.58, ALogP 5.12, HBA 5, HBD 3, PSA 105.5, QED 0.31
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccccc3OCc3nc(C(F)(F)F)n[nH]3)cc2)n1
InChIKey: YINMOVMVQPJVPT-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 497.57, ALogP 6.56, HBA 4, HBD 2, PSA 79.48, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(CCCN/C(=N\C#N)c2ccncc2)CC1
InChIKey: PCSRINCTRTWFDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin hydrochloride from 5-HT2A receptor in Sprague-Dawley rat brain cortex after 15 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.48, ALogP 2.12, HBA 6, HBD 1, PSA 76.78, QED 0.34
Compound (SMILES): COc1ccc(N2CCN(CCCN/C(=N\C#N)c3ccncc3)CC2)cc1
InChIKey: JTDDVTJRVWDJGR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin hydrochloride from 5-HT2A receptor in Sprague-Dawley rat brain cortex after 15 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.48, ALogP 2.12, HBA 6, HBD 1, PSA 76.78, QED 0.34
Compound (SMILES): CCOc1ccccc1N1CCN(CCCN/C(=N\C#N)c2ccncc2)CC1
InChIKey: VOWPZTJZZPVECG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin hydrochloride from 5-HT2A receptor in Sprague-Dawley rat brain cortex after 15 mins
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 392.51, ALogP 2.51, HBA 6, HBD 1, PSA 76.78, QED 0.32
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2ccccc2C#N)CC1)c1ccncc1
InChIKey: MHPWJCQXRJVFIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin hydrochloride from 5-HT2A receptor in Sprague-Dawley rat brain cortex after 15 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 373.46, ALogP 1.98, HBA 6, HBD 1, PSA 91.34, QED 0.36
Compound (SMILES): Cc1cccc(N2CCN(CCCN/C(=N\C#N)c3ccncc3)CC2)c1C
InChIKey: RCTCARYVQPJDAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin hydrochloride from 5-HT2A receptor in Sprague-Dawley rat brain cortex after 15 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 376.51, ALogP 2.73, HBA 5, HBD 1, PSA 67.55, QED 0.36
Compound (SMILES): COc1ccc2c(c1)CC[N+]1(C)CCc3ccccc3C21.[I-]
InChIKey: NPWULEXPKWRKLY-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 8770.01 nM (pChEMBL 5.059999942779541)
Descriptors: MW 280.39, ALogP 3.34, HBA 1, HBD 0, PSA 9.23, QED 0.73
Compound (SMILES): c1ccc2c(c1)CCN1CCc3cc(OCCCOc4ccc5c(c4)CCN4CCc6ccccc6C54)ccc3C21
InChIKey: DNCGWEOXZZUXOR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 542.72, ALogP 6.54, HBA 4, HBD 0, PSA 24.94, QED 0.26
Compound (SMILES): c1ccc2c(c1)CCN1CCc3cc(OCCCCOc4ccc5c(c4)CCN4CCc6ccccc6C54)ccc3C21
InChIKey: YFPJWCABOINEPJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 1069.05 nM (pChEMBL 5.96999979019165)
Descriptors: MW 556.75, ALogP 6.93, HBA 4, HBD 0, PSA 24.94, QED 0.23
Compound (SMILES): c1ccc2c(c1)CCN1CCc3cc(OCCCCCOc4ccc5c(c4)CCN4CCc6ccccc6C54)ccc3C21
InChIKey: GQLRVZUEFPBQLU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 570.78, ALogP 7.32, HBA 4, HBD 0, PSA 24.94, QED 0.21
Compound (SMILES): c1ccc2c(c1)CCN1CCc3cc(OCCCCCCOc4ccc5c(c4)CCN4CCc6ccccc6C54)ccc3C21
InChIKey: WLXOCNXXBZJGFO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 584.8, ALogP 7.71, HBA 4, HBD 0, PSA 24.94, QED 0.19
Compound (SMILES): c1ccc2c(c1)CCN1CCc3cc(OCCCCCCCCOc4ccc5c(c4)CCN4CCc6ccccc6C54)ccc3C21
InChIKey: XIWZJWVJYRBFBA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 612.86, ALogP 8.49, HBA 4, HBD 0, PSA 24.94, QED 0.16
Compound (SMILES): c1ccc2c(c1)CCN1CCc3cc(OCCCCCCCCCCCCOc4ccc5c(c4)CCN4CCc6ccccc6C54)ccc3C21
InChIKey: DPSGNUCYQIFAFM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 668.97, ALogP 10.05, HBA 4, HBD 0, PSA 24.94, QED 0.12
Compound (SMILES): C[N+]12CCc3ccccc3C1c1ccc(OCCCCOc3ccc4c(c3)CC[N+]3(C)CCc5ccccc5C43)cc1CC2.[I-].[I-]
InChIKey: KQKHLRSKYSKCMF-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 586.82, ALogP 7.22, HBA 2, HBD 0, PSA 18.46, QED 0.17
Compound (SMILES): C[N+]12CCc3ccccc3C1c1ccc(OCCCCCOc3ccc4c(c3)CC[N+]3(C)CCc5ccccc5C43)cc1CC2.[I-].[I-]
InChIKey: LXCUFBQDAMQCRX-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 600.85, ALogP 7.61, HBA 2, HBD 0, PSA 18.46, QED 0.15
Compound (SMILES): C[N+]12CCc3ccccc3C1c1ccc(OCCCCCCOc3ccc4c(c3)CC[N+]3(C)CCc5ccccc5C43)cc1CC2.[I-].[I-]
InChIKey: WZZGLMGDYJASRO-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 614.87, ALogP 8, HBA 2, HBD 0, PSA 18.46, QED 0.14
Compound (SMILES): C[N+]12CCc3ccccc3C1c1ccc(OCCCCCCCCOc3ccc4c(c3)CC[N+]3(C)CCc5ccccc5C43)cc1CC2.[I-].[I-]
InChIKey: DFMWLTZIBLDOJQ-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 642.93, ALogP 8.78, HBA 2, HBD 0, PSA 18.46, QED 0.12
Compound (SMILES): C[N+]12CCc3ccccc3C1c1ccc(OCCCCCCCCCCCCOc3ccc4c(c3)CC[N+]3(C)CCc5ccccc5C43)cc1CC2.[I-].[I-]
InChIKey: GXXDUVAPXRGWOG-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 699.04, ALogP 10.34, HBA 2, HBD 0, PSA 18.46, QED 0.09
Compound (SMILES): CN1CCc2ccccc2Cc2ccc(OCCCOc3ccc4c(c3)CCN(C)CCc3ccccc3C4)cc2CC1
InChIKey: OGFANFTYHBKIPN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 574.81, ALogP 6.78, HBA 4, HBD 0, PSA 24.94, QED 0.24
Compound (SMILES): CN1CCc2ccccc2Cc2ccc(OCCCCCCCCOc3ccc4c(c3)CCN(C)CCc3ccccc3C4)cc2CC1
InChIKey: XUHIMIGMTWKPCU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 644.94, ALogP 8.73, HBA 4, HBD 0, PSA 24.94, QED 0.15
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: ZWNCAKMAGNICNE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 64.86 nM (pChEMBL 7.190000057220459)
Descriptors: MW 434.59, ALogP 6.18, HBA 0, HBD 2, PSA 39.34, QED 0.21
Compound (SMILES): CCC[n+]1ccc2c(c1)[nH]c1ccccc12.[I-]
InChIKey: MUASLNFMPGFPJA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 845.28 nM (pChEMBL 6.070000171661377)
Descriptors: MW 211.29, ALogP 3.02, HBA 0, HBD 1, PSA 19.67, QED 0.63
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: FJWFOQIEWIFMGJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 319.15 nM (pChEMBL 6.5)
Descriptors: MW 364.45, ALogP 4.23, HBA 0, HBD 2, PSA 39.34, QED 0.44
Compound (SMILES): CSc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: MVLQCQWQFNEMPZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of CP-55940-induced [3H]arachidonic acid release
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 495.86, ALogP 6.35, HBA 5, HBD 1, PSA 50.16, QED 0.42
Compound (SMILES): CS(=O)(=O)c1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: XHUGETFAQBCPHR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 527.86, ALogP 5.03, HBA 6, HBD 1, PSA 84.3, QED 0.5
Compound (SMILES): C[S+]([O-])c1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: XQPOHFLWEFPJAR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 511.86, ALogP 5.37, HBA 5, HBD 1, PSA 73.22, QED 0.47
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)CCCN2CCOCC2)cc1
InChIKey: SNYQXKCNJRCESG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 471.5, ALogP 3.85, HBA 5, HBD 2, PSA 87.74, QED 0.64
Compound (SMILES): CC(C)N1CCN(S(=O)(=O)c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: MSZQXZHKOCCDER-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 470.52, ALogP 4.06, HBA 4, HBD 2, PSA 81.75, QED 0.69
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(S(=O)(=O)NCCN2CCOCC2)c1
InChIKey: KBDPOEOVIJNKND-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 472.49, ALogP 2.96, HBA 5, HBD 3, PSA 99.77, QED 0.58
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: UWDDTABHGITVJO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 429.42, ALogP 3.37, HBA 4, HBD 2, PSA 87.74, QED 0.78
Compound (SMILES): CN1CCC(N(C)C(=O)c2ccc3c(c2)-c2nc(N)nc(-c4ccccc4)c2C3=O)CC1
InChIKey: HLCGQIDKBLKLOC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonistic activity at adenosine A2A receptor
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 427.51, ALogP 3.1, HBA 6, HBD 1, PSA 92.42, QED 0.54
Compound (SMILES): CC(C)N1CCC(NC(=O)c2ccc3c(c2)-c2nc(N)nc(-c4ccccc4)c2C3=O)CC1
InChIKey: ZUNBFPQTZYAJAK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonistic activity at adenosine A2A receptor
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 441.54, ALogP 3.54, HBA 6, HBD 2, PSA 101.21, QED 0.5
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(C(=O)N3CCNCC3)ccc1C2=O
InChIKey: HIPQFJMNAUZMJG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonistic activity at adenosine A2A receptor
Measurement: Ki = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 385.43, ALogP 1.98, HBA 6, HBD 2, PSA 101.21, QED 0.55
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(c2)-c2nc(N)nc(-c4ccccc4)c2C3=O)CC1
InChIKey: WEDKBAZTBXZYBK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonistic activity at adenosine A2A receptor
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 399.45, ALogP 2.32, HBA 6, HBD 1, PSA 92.42, QED 0.56
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccccc3OCc3nc(=O)[nH][nH]3)cc2)n1
InChIKey: GYPRMKOUJUFZMB-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 445.57, ALogP 4.83, HBA 4, HBD 3, PSA 99.45, QED 0.33
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccccc3OCc3nnn[nH]3)cc2)n1
InChIKey: BOVVZHBTPIUNQT-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 430.56, ALogP 4.93, HBA 5, HBD 2, PSA 92.37, QED 0.37
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccccc3OCc3cnn[nH]3)cc2)n1
InChIKey: UQZBJCNYORYKRJ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 429.57, ALogP 5.54, HBA 4, HBD 2, PSA 79.48, QED 0.35
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc3c(c2)CNC(=O)c2ccccc2-3)n1
InChIKey: JZENRQDCHZVCPF-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 387.53, ALogP 5.08, HBA 2, HBD 2, PSA 57.78, QED 0.62
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2ccccc2Cl)CC1)c1ccncc1
InChIKey: QWWKCOGZLLLTJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin hydrochloride from 5-HT2A receptor in Sprague-Dawley rat brain cortex after 15 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.9, ALogP 2.76, HBA 5, HBD 1, PSA 67.55, QED 0.36
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccncc1
InChIKey: UYPUJSDZUUVYIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin hydrochloride from 5-HT2A receptor in Sprague-Dawley rat brain cortex after 15 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.9, ALogP 2.76, HBA 5, HBD 1, PSA 67.55, QED 0.36
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccncc1
InChIKey: LJJAWJHJMAAICB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin hydrochloride from 5-HT2A receptor in Sprague-Dawley rat brain cortex after 15 mins
Measurement: Ki = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 416.45, ALogP 3.13, HBA 5, HBD 1, PSA 67.55, QED 0.34
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2ncccn2)CC1)c1ccncc1
InChIKey: HUJGLUATIHCVBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat brain cortex after 30 mins liquid scintillation spectrometer
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 350.43, ALogP 0.9, HBA 7, HBD 1, PSA 93.33, QED 0.36
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2ccccn2)CC1)c1ccncc1
InChIKey: JPCJGSJYXPPMAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat brain cortex after 30 mins liquid scintillation spectrometer
Measurement: Ki = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 349.44, ALogP 1.51, HBA 6, HBD 1, PSA 80.44, QED 0.37
Compound (SMILES): O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2Cc3cccn3C2=O)CC1
InChIKey: CQWUDWSWXJFXHG-JOCHJYFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a assessed as p-nitroanilide release using S2765 as substrate by chromogenic assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 501.99, ALogP 2.9, HBA 6, HBD 1, PSA 99.92, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](CCCNC(=O)c2cccc(OCC(=O)O)c2)C(=O)N[C@@H](Cc2ccc(C#N)cc2)C(N)=O)c([N+](=O)[O-])c1O
InChIKey: CSLAWHJQDDCLHD-DQEYMECFSA-N
Target: Anthranilate synthase component 1 (SINGLE PROTEIN), Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
UniProt: P00898
Assay: Inhibition of Salmonella Typhimurium anthranilate synthase trpE:trpD expressed in Escherichia coli BL21(DE3) coexpressing stop codon in trpD gene for encoding aminotransferase activity by spectrophotometry for enzyme-inhibitor complex
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 660.64, ALogP 1.47, HBA 10, HBD 6, PSA 264.08, QED 0.07
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@@H](CCCNC(=O)c2cccc(OCC(=O)O)c2)C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])c(O)c2)C(N)=O)c1
InChIKey: KVORYJNZOZKTGQ-DQEYMECFSA-N
Target: Isochorismate synthase EntC (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEJ2
Assay: Inhibition of Escherichia coli K12 IS expressed in Escherichia coli BL21(DE3) by spectrophotometry
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 681.65, ALogP 1.3, HBA 11, HBD 6, PSA 258.75, QED 0.06
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](CCCNC(=O)c2cccc(OCC(=O)O)c2)C(=O)N[C@@H](Cc2cccc(Cl)c2)C(N)=O)c([N+](=O)[O-])c1O
InChIKey: DFNZCULYAYFVQZ-ZEQRLZLVSA-N
Target: Anthranilate synthase component 1 (SINGLE PROTEIN), Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
UniProt: P00898
Assay: Inhibition of Salmonella Typhimurium anthranilate synthase trpE:trpD expressed in Escherichia coli BL21(DE3) coexpressing stop codon in trpD gene for encoding aminotransferase activity by spectrophotometry for enzyme-inhibitor complex
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 670.08, ALogP 2.25, HBA 9, HBD 6, PSA 240.29, QED 0.07
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](CSCCCNC(=O)c2cccc(OCC(=O)O)c2)C(=O)N[C@@H](Cc2cccc(Cl)c2)C(N)=O)c([N+](=O)[O-])c1O
InChIKey: CXZWCCBAJGLAKG-DQEYMECFSA-N
Target: Anthranilate synthase component 1 (SINGLE PROTEIN), Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
UniProt: P00898
Assay: Inhibition of Salmonella Typhimurium anthranilate synthase trpE:trpD expressed in Escherichia coli BL21(DE3) coexpressing stop codon in trpD gene for encoding aminotransferase activity by spectrophotometry for enzyme-inhibitor complex
Measurement: Ki = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 716.17, ALogP 2.59, HBA 10, HBD 6, PSA 240.29, QED 0.06
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: ZQDJNFRIOBCRAJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 651.63 nM (pChEMBL 6.190000057220459)
Descriptors: MW 378.48, ALogP 4.62, HBA 0, HBD 2, PSA 39.34, QED 0.42
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: DTMDLOPCAOQMRE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 277.97 nM (pChEMBL 6.559999942779541)
Descriptors: MW 392.51, ALogP 5.01, HBA 0, HBD 2, PSA 39.34, QED 0.31
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: GGYFQDWXLYHKHC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 595.66 nM (pChEMBL 6.21999979019165)
Descriptors: MW 406.53, ALogP 5.4, HBA 0, HBD 2, PSA 39.34, QED 0.27
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: SNMHFEFLAMMTKC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 248.31 nM (pChEMBL 6.610000133514404)
Descriptors: MW 420.56, ALogP 5.79, HBA 0, HBD 2, PSA 39.34, QED 0.24
Compound (SMILES): CSc1c(C(=O)NN2CCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: HYQPTXFCPLFWMJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 481.84, ALogP 5.96, HBA 5, HBD 1, PSA 50.16, QED 0.46
Compound (SMILES): CSc1c(C(=O)NN2CCCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: NHUPNEJSRIUIAU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of CP-55940-induced [3H]arachidonic acid release
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 509.89, ALogP 6.74, HBA 5, HBD 1, PSA 50.16, QED 0.39
Compound (SMILES): O=C(NN1CCCCC1)c1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2)c1CO
InChIKey: PHWDIDWKGGEYRL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of CP-55940-induced [3H]arachidonic acid release
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 479.8, ALogP 5.12, HBA 5, HBD 2, PSA 70.39, QED 0.53
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc(S(=O)(=O)CCCN2CCOCC2)c1
InChIKey: RPNNFIXBUCMPBH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 403.5, ALogP 2.83, HBA 5, HBD 2, PSA 87.74, QED 0.74
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(S(=O)(=O)CCCN2CCOCC2)c1
InChIKey: GASNZYSEKUMVMS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 471.5, ALogP 3.85, HBA 5, HBD 2, PSA 87.74, QED 0.64
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(c2)-c2nc(N)nc(-c4ccc(F)cc4)c2C3=O)CC1
InChIKey: MWRVYQSMUIMRJB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonistic activity at adenosine A2A receptor
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 417.44, ALogP 2.46, HBA 6, HBD 1, PSA 92.42, QED 0.54
Compound (SMILES): CCN1CCN(C(=O)c2ccc3c(c2)-c2nc(N)nc(-c4ccccc4)c2C3=O)CC1
InChIKey: PUDOIQALSBSGES-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonistic activity at adenosine A2A receptor
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 413.48, ALogP 2.71, HBA 6, HBD 1, PSA 92.42, QED 0.56
Compound (SMILES): CCN1CCN(C(=O)c2ccc3c(c2)-c2nc(N)nc(-c4ccc(F)cc4)c2C3=O)CC1
InChIKey: LOSSCOJTSWWTQO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonistic activity at adenosine A2A receptor
Measurement: Ki = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 431.47, ALogP 2.85, HBA 6, HBD 1, PSA 92.42, QED 0.54
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc3c(c2)-c2nc(N)nc(-c4ccccc4)c2C3=O)CC1
InChIKey: QXJULKWSMKOTMF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonistic activity at adenosine A2A receptor
Measurement: Ki = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 427.51, ALogP 3.1, HBA 6, HBD 1, PSA 92.42, QED 0.54
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc3c(c2)CN(C)C(=O)c2ccccc2-3)n1
InChIKey: XYENAQYTNXESOG-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 401.55, ALogP 5.43, HBA 2, HBD 1, PSA 48.99, QED 0.6
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(N3CCCC[C@@H]3C(=O)O)cc2)n1
InChIKey: HBUOBPDQRHXPRD-HXUWFJFHSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 383.54, ALogP 4.62, HBA 3, HBD 2, PSA 69.22, QED 0.7