lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1
InChIKey: GBOJNHODCBZAKX-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 516.65, ALogP 6.36, HBA 5, HBD 0, PSA 50.6, QED 0.26
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)Nc2cccc(C#N)c2)cc1
InChIKey: OWCVMHLOTDGPGL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 395.46, ALogP 4.68, HBA 3, HBD 2, PSA 81.99, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3cc(C(=O)NC4CC4)ccc3C)cc2)cc1
InChIKey: MKOFLNWEPYSITR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 400.48, ALogP 4.82, HBA 3, HBD 2, PSA 67.43, QED 0.62
Compound (SMILES): COc1cccc(CNC(=O)c2ccc(-c3cc(C(=O)NC4CC4)ccc3C)cc2)c1
InChIKey: WSAOLOSMIWRBAW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 414.51, ALogP 4.49, HBA 3, HBD 2, PSA 67.43, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCc2cccc(NS(C)(=O)=O)c2)cc1
InChIKey: ZTQFQKCRDJZKIB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 477.59, ALogP 3.86, HBA 4, HBD 3, PSA 104.37, QED 0.46
Compound (SMILES): Cc1c(C)c2ccc(OCCCCOc3cc(O)cc([N+](C)(C)C)c3)cc2oc1=O.[I-]
InChIKey: WVUYESXWTDNQAA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE by Ellman's method
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 412.51, ALogP 4.55, HBA 5, HBD 1, PSA 68.9, QED 0.33
Compound (SMILES): C[N+](C)(C)c1cccc(OCCCCOc2cccc([N+](C)(C)C)c2)c1.[I-].[I-]
InChIKey: IZQBKMCYRLYOQK-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE by Ellman's method
Measurement: IC50 = 2344 nM (pChEMBL 5.630000114440918)
Descriptors: MW 358.53, ALogP 4.32, HBA 2, HBD 0, PSA 18.46, QED 0.49
Compound (SMILES): O=C(CCCN1CCCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: MVKKLGNVARQKRP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human cloned dopamine D4 receptor
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 374.89, ALogP 4.65, HBA 3, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): O=C(CCCN1C2CCC1CN(c1ccc(Cl)cc1)CC2)c1ccc(F)cc1
InChIKey: YWOYXYWGFUHWBM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human cloned dopamine D4 receptor
Measurement: Ki = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 400.93, ALogP 5.19, HBA 3, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): COCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C
InChIKey: NQMQUTOJGGAARG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2 in LPS-stimulated mouse J774 cells assessed as PGE2 production by radioimmunoassay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 369.49, ALogP 4.05, HBA 4, HBD 0, PSA 48.3, QED 0.66
Compound (SMILES): COCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(C(F)(F)F)cc2)c1C
InChIKey: UBIIPLVJLRUEQK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2 in LPS-stimulated mouse J774 cells assessed as PGE2 production by radioimmunoassay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 437.48, ALogP 5.06, HBA 4, HBD 0, PSA 48.3, QED 0.54
Compound (SMILES): COCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)c1C
InChIKey: WVSCJHNPJSMDST-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2 in LPS-stimulated mouse J774 cells assessed as PGE2 production by radioimmunoassay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 387.48, ALogP 4.18, HBA 4, HBD 0, PSA 48.3, QED 0.64
Compound (SMILES): CCOCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C
InChIKey: VOSCXHURCBXFON-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2 in LPS-stimulated mouse J774 cells assessed as PGE2 production by radioimmunoassay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 383.51, ALogP 4.44, HBA 4, HBD 0, PSA 48.3, QED 0.57
Compound (SMILES): CCOCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(C(F)(F)F)cc2)c1C
InChIKey: KTEYJBNCXYMANR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2 in LPS-stimulated mouse J774 cells assessed as PGE2 production by radioimmunoassay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 451.51, ALogP 5.45, HBA 4, HBD 0, PSA 48.3, QED 0.45
Compound (SMILES): Cc1nc2cccc(Cl)c2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: JISOFTQQKHABJH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of N-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 397.91, ALogP 4.21, HBA 5, HBD 0, PSA 47.36, QED 0.58
Compound (SMILES): Cc1nc2cc(C(F)(F)F)ccc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: KOIGSMNZEUZGPK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of N-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 431.46, ALogP 4.58, HBA 5, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): Cc1nc2c(C(F)(F)F)cccc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: OBUQQSWVYWHDKA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide from human ERG in HEK293 cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 431.46, ALogP 4.58, HBA 5, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: DDDZBLNULGDPGA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 431.46, ALogP 4.58, HBA 5, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): CCCOc1cccc(-n2cc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1
InChIKey: RSZANKIEASGTQA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 530.67, ALogP 6.75, HBA 5, HBD 0, PSA 50.6, QED 0.23
Compound (SMILES): Cc1ccc(-c2nc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)cn2-c2cccc(OC(C)C)c2)cc1
InChIKey: BXYVSADCGZSZPK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 530.67, ALogP 6.75, HBA 5, HBD 0, PSA 50.6, QED 0.24
Compound (SMILES): Cc1ccc(-c2nc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)cn2-c2cccc(OC(F)(F)F)c2)cc1
InChIKey: NTKWSQGHJODGQP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 556.59, ALogP 6.86, HBA 5, HBD 0, PSA 50.6, QED 0.24
Compound (SMILES): Cc1ccc(-c2nc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)cn2-c2cccc(OCC(F)(F)F)c2)cc1
InChIKey: QWDRHJLDLQTEPH-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 570.62, ALogP 6.9, HBA 5, HBD 0, PSA 50.6, QED 0.22
Compound (SMILES): Cc1ccc(-c2nc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)cn2-c2ccc3c(c2)OCCO3)cc1
InChIKey: CMVJMSOSNIIAPW-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 530.63, ALogP 5.73, HBA 6, HBD 0, PSA 59.83, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1
InChIKey: GOHSQTTUBLURKU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 482.63, ALogP 4.24, HBA 4, HBD 2, PSA 64.68, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NN)cc1
InChIKey: YIMGHMAWUWQOGX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 309.37, ALogP 2.16, HBA 3, HBD 3, PSA 84.22, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCCCO)cc1
InChIKey: XWHZWBCHFWPAMW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 352.43, ALogP 2.67, HBA 3, HBD 3, PSA 78.43, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCCCN2CCOCC2)cc1
InChIKey: OIQHLFADSSGLKH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 421.54, ALogP 3.01, HBA 4, HBD 2, PSA 70.67, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCCCN(C)C)cc1
InChIKey: OGNZGBYATLGKBC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 379.5, ALogP 3.24, HBA 3, HBD 2, PSA 61.44, QED 0.69
Compound (SMILES): O=C(O)COc1c(O)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OCc1cccc(C(F)(F)F)c1
InChIKey: WUWPNZYYAGAJGY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 554.36, ALogP 7.16, HBA 4, HBD 2, PSA 75.99, QED 0.3
Compound (SMILES): CC1(C)Cc2c(O)c(C=O)c3c(c2C1)C(=O)OC(O)C3
InChIKey: BDEDPKFUFGCVCJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 (unknown origin) using DiFMUP as substrate incubated for 30 mins followed by substrate addition at pH 6.5 by standard phosphatase assay based fluorescence analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 276.29, ALogP 1.36, HBA 5, HBD 2, PSA 83.83, QED 0.6
Compound (SMILES): CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
InChIKey: OMHBPUNFVFNHJK-UHFFFAOYSA-P
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Binding affinity to mouse AChE
Measurement: Kd = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 537.58, ALogP 4.64, HBA 2, HBD 2, PSA 58.2, QED 0.27
Compound (SMILES): CCOCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)c1C
InChIKey: DXYIALDWAIZLFY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2 in LPS-stimulated mouse J774 cells assessed as PGE2 production by radioimmunoassay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 401.5, ALogP 4.57, HBA 4, HBD 0, PSA 48.3, QED 0.54
Compound (SMILES): CCCOCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C
InChIKey: VYMRHGYLWDUCCA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2 in LPS-stimulated mouse J774 cells assessed as PGE2 production by radioimmunoassay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 397.54, ALogP 4.83, HBA 4, HBD 0, PSA 48.3, QED 0.51
Compound (SMILES): CCCOCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(C(F)(F)F)cc2)c1C
InChIKey: XCFNDCDGESJSCD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2 in LPS-stimulated mouse J774 cells assessed as PGE2 production by radioimmunoassay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 465.54, ALogP 5.84, HBA 4, HBD 0, PSA 48.3, QED 0.39
Compound (SMILES): CCCOCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)c1C
InChIKey: ZFPJGWIYYKYLKG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2 in LPS-stimulated mouse J774 cells assessed as PGE2 production by radioimmunoassay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 415.53, ALogP 4.96, HBA 4, HBD 0, PSA 48.3, QED 0.49
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3)cc3ccccc3c2n1Cc1ccccc1
InChIKey: OPNVDNPKPOZEDE-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0Y2
Assay: Inhibition of mouse group1B phospholipase A2 fluorimetric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 569.64, ALogP 3.96, HBA 7, HBD 2, PSA 137.56, QED 0.19
Compound (SMILES): CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3)cc3ccccc3c2n1Cc1ccccc1
InChIKey: LSSDKCDZVMLLKJ-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0Y2
Assay: Inhibition of mouse group1B phospholipase A2 fluorimetric assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 597.69, ALogP 4.59, HBA 7, HBD 2, PSA 137.56, QED 0.17
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3ccccc3c2n1Cc1ccccc1
InChIKey: YLSSVFGTKZXLPA-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0Y2
Assay: Inhibition of mouse group1B phospholipase A2 fluorimetric assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 430.46, ALogP 3.54, HBA 5, HBD 2, PSA 111.62, QED 0.33
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OC)cc3ccccc3c2n1Cc1ccccc1
InChIKey: WDLASCVQCDWEOI-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0Y2
Assay: Inhibition of mouse group1B phospholipase A2 fluorimetric assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 386.45, ALogP 4.08, HBA 4, HBD 1, PSA 74.32, QED 0.4
Compound (SMILES): C[n+]1ccc2c(c1)[nH]c1ccc(Cl)cc12.[I-]
InChIKey: YSZAXPOWTBYIJG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's reaction
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 217.68, ALogP 2.8, HBA 0, HBD 1, PSA 19.67, QED 0.56
Compound (SMILES): Oc1ccc(C[C@@]2(O)COc3c(ccc(O)c3O)[C@H]2O)cc1O
InChIKey: FUVGPYLFLOWRMC-HZPDHXFCSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by ELISA
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 320.3, ALogP 0.91, HBA 7, HBD 6, PSA 130.61, QED 0.45
Compound (SMILES): Oc1ccc(CC2=Cc3ccc(O)c(O)c3OC2)cc1O
InChIKey: YXQXLHSRJUFMFD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by ELISA
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 286.28, ALogP 2.53, HBA 5, HBD 4, PSA 90.15, QED 0.64
Compound (SMILES): O=C1c2ccc(O)c(O)c2OC[C@]1(O)Cc1ccc(O)c(O)c1
InChIKey: JUJOJJFIOBKCID-MRXNPFEDSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by ELISA
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 318.28, ALogP 1.06, HBA 7, HBD 5, PSA 127.45, QED 0.52
Compound (SMILES): Cc1ccc(-c2nc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)cn2-c2cccc3c2OCCO3)cc1
InChIKey: PJXUJOWRGMSQHK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 530.63, ALogP 5.73, HBA 6, HBD 0, PSA 59.83, QED 0.3
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)nc2-c2ccccc2)c1
InChIKey: NQXRCLOMDZLNSQ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 502.62, ALogP 6.05, HBA 5, HBD 0, PSA 50.6, QED 0.28
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)nc2-c2ccc(CC)cc2)c1
InChIKey: QUPZUONIBUTKDR-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 530.67, ALogP 6.62, HBA 5, HBD 0, PSA 50.6, QED 0.24
Compound (SMILES): O=C(NCC1CC1)c1ccc(-c2cccc(C(=O)NC3CC3)c2)cc1
InChIKey: GTPHSWNKNONVOX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 334.42, ALogP 3.39, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): O=C(NCC1CC1)c1ccc(-c2cc(C(=O)NC3CC3)ccc2Cl)cc1
InChIKey: LCHMPMDNAFCOPU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 368.86, ALogP 4.04, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): COc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: HNTBXIFWSWOXPB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 364.45, ALogP 3.39, HBA 3, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): O=C(NCC1CC1)c1ccc(-c2cc(C(=O)NC3CC3)ccc2F)cc1
InChIKey: CCZQCOZJIRYKNS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 352.41, ALogP 3.52, HBA 2, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): O=C(NCC1CC1)c1ccc(-c2cccc(NC(=O)c3ccoc3)c2)cc1
InChIKey: IAMSBRBAVAWEBB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 360.41, ALogP 4.34, HBA 3, HBD 2, PSA 71.34, QED 0.69
Compound (SMILES): COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1
InChIKey: LDXLQEXLXZCYSR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 430.53, ALogP 2.9, HBA 8, HBD 2, PSA 111.03, QED 0.5
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)n2)n1C(C)C
InChIKey: PLAAWTKLLUHHMA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 455.59, ALogP 3.05, HBA 8, HBD 1, PSA 96.25, QED 0.61
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccccc1)C(Cl)(c1ccccc1)c1ccccc1
InChIKey: LBVNIESYDKSIJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 439.99, ALogP 6.51, HBA 1, HBD 1, PSA 29.1, QED 0.31
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: LMRDWMVRJNJYIQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 405.54, ALogP 6.16, HBA 1, HBD 1, PSA 29.1, QED 0.37
Compound (SMILES): CC(C(=O)NCCC(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: QKPQXTBFKAZYEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 419.57, ALogP 6.33, HBA 1, HBD 1, PSA 29.1, QED 0.36
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccccc1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OAJFKXVFJAPTQM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 421.54, ALogP 5.26, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): COc1c(C=O)c2c(c3c1CC(C)(C)C3)C(=O)OC(O)C2
InChIKey: PMLIQJUDZQZWIQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 (unknown origin) using DiFMUP as substrate incubated for 30 mins followed by substrate addition at pH 6.5 by standard phosphatase assay based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.31, ALogP 1.66, HBA 5, HBD 1, PSA 72.83, QED 0.66
Compound (SMILES): COc1cc(Nc2nc(NCCO)n3cnnc3c2C(N)=O)cc(OC)c1
InChIKey: KMOCARUEXHMRQD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 373.37, ALogP 0.39, HBA 10, HBD 4, PSA 148.92, QED 0.44
Compound (SMILES): COc1cc(Nc2nc(NCC(=O)OC(C)(C)C)n3cnnc3c2C(N)=O)cc(OC)c1
InChIKey: BUMDSUVAQUFGCD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 443.46, ALogP 1.74, HBA 11, HBD 3, PSA 154.99, QED 0.44
Compound (SMILES): COc1cc(Nc2nc(NCC(C)(C)N)n3cnnc3c2C(N)=O)cc(OC)c1
InChIKey: ICLJPAGXKRSDCV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 400.44, ALogP 1.13, HBA 10, HBD 4, PSA 154.71, QED 0.44
Compound (SMILES): O=c1cc(-c2ccccc2O)oc2cc(O)ccc12
InChIKey: NUGPQONICGTVNA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): OC[C@H]1N[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: VCIPQQCYKMORDY-KBYFLBCBSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal brush border membrane isomaltase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 355.34, ALogP -5.78, HBA 11, HBD 9, PSA 192.33, QED 0.23
Compound (SMILES): OC[C@@H]1CNC[C@H](O)[C@H]1O
InChIKey: QPYJXFZUIJOGNX-ZLUOBGJFSA-N
Target: Lactase/phlorizin hydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02401
Assay: Inhibition of rat intestinal lactase assessed as production of p-nitrophenol by spectrophotometry
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 147.17, ALogP -2.08, HBA 4, HBD 4, PSA 72.72, QED 0.34
Compound (SMILES): OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FZNCGRZWXLXZSZ-CIQUZCHMSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal brush border membrane isomaltase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 267.28, ALogP -4.49, HBA 8, HBD 8, PSA 153.64, QED 0.25
Compound (SMILES): O=C(OC[C@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1)c1ccc(Br)cc1
InChIKey: DMUHMLRTLZPLJQ-YDZRNGNQSA-N
Target: Lysosomal alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: O00754
Assay: Inhibition of alpha-mannosidase in human HCEC
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 435.32, ALogP 1.63, HBA 6, HBD 4, PSA 90.82, QED 0.49
Compound (SMILES): O=C1N[C@H](CN[C@@H](CO)c2ccccc2)[C@@H](O)[C@H]1O
InChIKey: KRKSNZJFCXFNFF-WRWGMCAJSA-N
Target: Lysosomal alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: O00754
Assay: Inhibition of alpha-mannosidase in human HCEC
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 266.3, ALogP -1.47, HBA 5, HBD 5, PSA 101.82, QED 0.45
Compound (SMILES): CN1C(=O)[C@H](O)[C@H](O)[C@H]1CN[C@@H](CO)c1ccccc1
InChIKey: DNDCXXSXVWBCJF-UMSGYPCISA-N
Target: Lysosomal alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: O00754
Assay: Inhibition of alpha-mannosidase in human LN18 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 280.32, ALogP -1.13, HBA 5, HBD 4, PSA 93.03, QED 0.55
Compound (SMILES): CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: JDORFBWZUUVHOU-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0Y2
Assay: Inhibition of mouse group1B phospholipase A2 fluorimetric assay
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 484.55, ALogP 4.53, HBA 5, HBD 2, PSA 111.1, QED 0.25
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(C)=O)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: SDDRDZUPYOUOOW-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0Y2
Assay: Inhibition of mouse group1B phospholipase A2 fluorimetric assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 454.53, ALogP 4.4, HBA 5, HBD 1, PSA 90.87, QED 0.3
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OC)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: BZPQHOAILMRKES-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Mus musculus
UniProt: P31482
Assay: Inhibition of mouse group2A phospholipase A2 fluorimetric assay
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 412.49, ALogP 4.44, HBA 4, HBD 1, PSA 73.8, QED 0.36
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)nc2-c2ccc(F)cc2)c1
InChIKey: DLBAZKJDFGSWLT-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 520.61, ALogP 6.19, HBA 5, HBD 0, PSA 50.6, QED 0.27
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)nc2-c2ccc(Cl)cc2)c1
InChIKey: DHORIKABYLAAOE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 537.06, ALogP 6.71, HBA 5, HBD 0, PSA 50.6, QED 0.24
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)nc2-c2cccc(F)c2)c1
InChIKey: WAFXEYPCFBCXSE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 520.61, ALogP 6.19, HBA 5, HBD 0, PSA 50.6, QED 0.27
Compound (SMILES): O=C(NCC1CC1)c1ccc(-c2cc(NC(=O)c3ccoc3)ccc2Cl)cc1
InChIKey: JMZYWGGMSKIVST-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 394.86, ALogP 4.99, HBA 3, HBD 2, PSA 71.34, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)c2ccoc2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: JYORANCCBNDSNZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 390.44, ALogP 4.35, HBA 4, HBD 2, PSA 80.57, QED 0.63
Compound (SMILES): CN(C)c1ccc(NC(=O)c2ccoc2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: CCRHXWNYOZWLTM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 403.48, ALogP 4.4, HBA 4, HBD 2, PSA 74.58, QED 0.61
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(N4CCN(S(=O)(=O)CCN(C)C)CC4)cc3)n2)n1C(C)C
InChIKey: SFQJTSXHVUPLIV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 512.68, ALogP 2.99, HBA 9, HBD 1, PSA 99.49, QED 0.47
Compound (SMILES): COCCS(=O)(=O)N1CCN(c2ccc(Nc3nccc(-c4cnc(C)n4C(C)C)n3)cc2)CC1
InChIKey: PBZUWKJLMGWBDP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 499.64, ALogP 3.07, HBA 9, HBD 1, PSA 105.48, QED 0.48
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3)n2)n1C(C)C
InChIKey: PVTKDXZNSUHUMO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 435.53, ALogP 2.61, HBA 8, HBD 2, PSA 99.41, QED 0.61
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(N4CCN(C(=O)[C@H](C)O)CC4)cc3)n2)n1C(C)C
InChIKey: WCWLSNGOKLMMBH-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 449.56, ALogP 3, HBA 8, HBD 2, PSA 99.41, QED 0.6
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccc(Cl)cc1
InChIKey: AJSPXZGDXSOKJL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki > 7900 nM (pChEMBL 5.1020002365112305)
Descriptors: MW 439.99, ALogP 6.81, HBA 1, HBD 1, PSA 29.1, QED 0.32
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccc(Br)cc1
InChIKey: ADJIIHSTLRSGCS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki > 7900 nM (pChEMBL 5.1020002365112305)
Descriptors: MW 484.44, ALogP 6.92, HBA 1, HBD 1, PSA 29.1, QED 0.29
Compound (SMILES): COc1ccc(C(C(=O)NCCC(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIKey: BDKFRSTWXMRHIP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 435.57, ALogP 6.17, HBA 2, HBD 1, PSA 38.33, QED 0.34
Compound (SMILES): COc1cc(Nc2nc(NCCCN)n3cnnc3c2C(N)=O)cc(OC)c1
InChIKey: PVAHDAYPRWZJPB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 386.42, ALogP 0.74, HBA 10, HBD 4, PSA 154.71, QED 0.39
Compound (SMILES): COc1cc(Nc2nc(N[C@H]3CCCC[C@H]3N)n3c(-c4ccccc4)nnc3c2C(N)=O)cc(OC)c1
InChIKey: JTSSFGDEGJQWBU-UXHICEINSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 502.58, ALogP 3.33, HBA 10, HBD 4, PSA 154.71, QED 0.28
Compound (SMILES): CN1C(=O)[C@H](O)[C@H](O)[C@H]1CN[C@@H](COC(=O)c1ccc(Br)cc1)c1ccccc1
InChIKey: LKHOPRZQBRZOTI-WJFTUGDTSA-N
Target: Lysosomal alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: O00754
Assay: Inhibition of alpha-mannosidase in human LN18 cells
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 463.33, ALogP 1.5, HBA 6, HBD 3, PSA 99.1, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: BOPSUAHGQHFKGG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK1
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 348.45, ALogP 3.69, HBA 2, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): [18F]c1ncccc1OC[C@@H]1CCN1
InChIKey: GVOOYVOZPRROMP-GBSHIBCGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 182.2, ALogP 0.96, HBA 3, HBD 1, PSA 34.15, QED 0.71
Compound (SMILES): CN1[C@@H]2CC[C@@H]1[C@@H](c1cncc(-c3ccnc(F)c3)c1)C2
InChIKey: QPAMZHIOZFVTFI-BZUAXINKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 283.35, ALogP 3.23, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): CC(C)N1CCC(Oc2ccc3cc(C(=O)NC4CCCCC4)ccc3c2)CC1
InChIKey: CUPKCDUMNJWBHZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO cells by GTPgammaS assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 394.56, ALogP 5.15, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): COc1ccc(/C=C2\COc3cc(O)ccc3C2=O)cc1
InChIKey: DLQSYZMPSWHYMW-XYOKQWHBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.3, ALogP 3.06, HBA 4, HBD 1, PSA 55.76, QED 0.86
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)nc2-c2ccccc2F)c1
InChIKey: DMAAYJMSAAIEQW-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 520.61, ALogP 6.19, HBA 5, HBD 0, PSA 50.6, QED 0.27
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)nc2-c2c(F)cccc2F)c1
InChIKey: BNCVYQGQRCUXJK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 538.6, ALogP 6.33, HBA 5, HBD 0, PSA 50.6, QED 0.25
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)nc2-c2ccc(F)cc2F)c1
InChIKey: XZAQMOVYQZIQHA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 538.6, ALogP 6.33, HBA 5, HBD 0, PSA 50.6, QED 0.25
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(N4CCN(C(=O)CN(C)C)CC4)cc3)n2)n1C(C)C
InChIKey: SNNGPRMPZIXZQE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 462.6, ALogP 3.18, HBA 8, HBD 1, PSA 82.42, QED 0.58
Compound (SMILES): Cc1ncc(-c2nc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3)ncc2F)n1C(C)C
InChIKey: IBQDZKBTVFJMSQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 453.52, ALogP 2.75, HBA 8, HBD 2, PSA 99.41, QED 0.59
Compound (SMILES): Cc1ccc(C(C(=O)NCCC(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIKey: WIYSIMPCTASBLD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 419.57, ALogP 6.47, HBA 1, HBD 1, PSA 29.1, QED 0.35
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: BQMLVIPNBYBAFL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 450.54, ALogP 6.07, HBA 3, HBD 1, PSA 72.24, QED 0.25
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccc(O)cc1
InChIKey: PUNUOYSYEBMZFP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 421.54, ALogP 5.86, HBA 2, HBD 2, PSA 49.33, QED 0.37
Compound (SMILES): Nc1ccc(C(C(=O)NCCC(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIKey: NLZWGCCLVBJWGY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 420.56, ALogP 5.74, HBA 2, HBD 2, PSA 55.12, QED 0.36
Compound (SMILES): COc1cc(Nc2nc(N[C@H]3CCCC[C@H]3N)n3nc(-c4ccccc4)nc3c2C(N)=O)cc(OC)c1
InChIKey: QMTFEPLRHYDWQT-UXHICEINSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 502.58, ALogP 3.33, HBA 10, HBD 4, PSA 154.71, QED 0.28
Compound (SMILES): COc1cc(Nc2nc(N[C@H]3CCCC[C@H]3N)n3nc(-c4cccc(OC)c4)nc3c2C(N)=O)cc(OC)c1
InChIKey: QQVFMNGYKNAGOD-RTWAWAEBSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 532.61, ALogP 3.34, HBA 11, HBD 4, PSA 163.94, QED 0.25
Compound (SMILES): COc1cc(Nc2nc(N[C@H]3CCCC[C@H]3N)n3nc(-c4ccccc4Cl)nc3c2C(N)=O)cc(OC)c1
InChIKey: VLHKHLQNVJKAHG-UXHICEINSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 537.02, ALogP 3.99, HBA 10, HBD 4, PSA 154.71, QED 0.26
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: CZXAZXLPPWLLGJ-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 29062.8 nM (pChEMBL 4.539999961853027)
Descriptors: MW 454.57, ALogP 5.05, HBA 4, HBD 2, PSA 74.33, QED 0.52
Compound (SMILES): CN1[C@@H]2CC[C@@H]1[C@@H](c1cncc(-c3cccnc3F)c1)C2
InChIKey: ASRVLPPSPFUIAG-FVQBIDKESA-N
Target: Neuronal acetylcholine receptor subunit alpha-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 283.35, ALogP 3.23, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): CN1[C@@H]2CC[C@@H]1[C@@H](c1cncc(-c3cccc(F)n3)c1)C2
InChIKey: JGOKWXDQJRLPLM-IIAWOOMASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 283.35, ALogP 3.23, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N4CCCC4)cc23)ccc2[nH]ccc12
InChIKey: CRPUDAVZTZIKMJ-QPJJXVBHSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 427.53, ALogP 5.34, HBA 5, HBD 2, PSA 84.81, QED 0.43
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N4CCC(O)C4)cc23)ccc2[nH]ccc12
InChIKey: HAWYDMHDXJUGRR-GORDUTHDSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 443.53, ALogP 4.31, HBA 6, HBD 3, PSA 105.04, QED 0.41
Compound (SMILES): COc1cc(O)ccc1C(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: JVGNTXGHBHMJDO-QHHAFSJGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence based assay relative to control
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 286.28, ALogP 2.71, HBA 5, HBD 3, PSA 86.99, QED 0.46
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)nc2-c2ccc(C)cc2F)c1
InChIKey: JGAHJZGMAXISNV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 534.64, ALogP 6.5, HBA 5, HBD 0, PSA 50.6, QED 0.25
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(F)cc2)c1
InChIKey: BWPBEGRJJKDLSO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 521.6, ALogP 5.59, HBA 6, HBD 0, PSA 63.49, QED 0.29
Compound (SMILES): Cc1ncc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2F)n1C(C)C
InChIKey: XCPITERAYNQRGL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 396.47, ALogP 3.95, HBA 7, HBD 1, PSA 68.1, QED 0.7
Compound (SMILES): CCCCCCCCN1CCc2c(C)cc(C)c(NC(=O)C(C)(C)C)c21
InChIKey: SABKBGUARPNLAS-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT-mediated esterified cholesterol accumulation in human THP1 cells exposed to acetyl-LDL during differentiation assessed as effect on foam cell formation
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 358.57, ALogP 6.01, HBA 2, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): O=C(NCCCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: GGASESVHBWYDKY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki > 7900 nM (pChEMBL 5.1020002365112305)
Descriptors: MW 329.44, ALogP 4.57, HBA 1, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): O=C(NCCCc1ccccc1)C(c1ccccc1)c1ccc(Cl)cc1
InChIKey: ZWUFWSBHKJAWLM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 363.89, ALogP 5.22, HBA 1, HBD 1, PSA 29.1, QED 0.57