lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1c(O)cc2oc3cc(O)c4c(c3c(=O)c2c1CC=C(C)C)OC(C)(C)C(O)C4
InChIKey: YHXWPTCZEWMDBD-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of nuclear factor NF-kappa-B p65 subunit after 1 hr by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 426.47, ALogP 3.95, HBA 7, HBD 3, PSA 109.36, QED 0.43
Compound (SMILES): Cc1cccc(C)c1COc1cccn2c(C)c(C)nc12
InChIKey: ZZHNYWHADLVCEP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline substrate
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 280.37, ALogP 4.15, HBA 3, HBD 0, PSA 26.53, QED 0.72
Compound (SMILES): Cc1cccc(C)c1CNc1nccn2c(C)c(C)cc12
InChIKey: QWOUZMOGMXMQHZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline substrate
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 279.39, ALogP 4.18, HBA 3, HBD 1, PSA 29.33, QED 0.78
Compound (SMILES): COc1cccc(NC(=O)c2ccc(C)c(Nc3nc4ccccc4n3-c3cc(N)ncn3)c2)c1
InChIKey: DXZISSBXMPGCOF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 465.52, ALogP 4.71, HBA 8, HBD 3, PSA 119.98, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: UCLFQWJFRASMCJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 435.49, ALogP 4.7, HBA 7, HBD 3, PSA 110.75, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc3cnccc23)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: RLIRAMLOVOAWPN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 486.54, ALogP 5.25, HBA 8, HBD 3, PSA 123.64, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(N)=O)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: QCKKIWHJTVEYAZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 478.52, ALogP 3.8, HBA 8, HBD 4, PSA 153.84, QED 0.29
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4cccc(O)c4)c(-c4ccncc4)nn23)c(Cl)c1
InChIKey: DODFKUBADJWIEL-VXKWHMMOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 < 0.32 nM (pChEMBL 9.494999885559082)
Descriptors: MW 509.01, ALogP 5.38, HBA 7, HBD 1, PSA 69.79, QED 0.35
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4ccc(F)c(O)c4)c(-c4ccncc4)nn23)cc1
InChIKey: YLZMRFLWQLYPJH-GOTSBHOMSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 < 0.32 nM (pChEMBL 9.494999885559082)
Descriptors: MW 492.56, ALogP 4.86, HBA 7, HBD 1, PSA 69.79, QED 0.39
Compound (SMILES): Cc1cc(N2C[C@@H]3C[C@H]2CN3C)ccc1-c1ccnc2c(-c3ccc(F)c(O)c3)c(-c3ccncc3)nn12
InChIKey: FBURAFZZOWGKPS-GOTSBHOMSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 < 0.32 nM (pChEMBL 9.494999885559082)
Descriptors: MW 506.59, ALogP 5.17, HBA 7, HBD 1, PSA 69.79, QED 0.36
Compound (SMILES): c1ccc2sc(NCCc3ccc(NC4=NCCS4)cc3)nc2c1
InChIKey: FTGKJTDOICYFTN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]pig PPY from human NPY1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 354.5, ALogP 4.47, HBA 6, HBD 2, PSA 49.31, QED 0.71
Compound (SMILES): O=C(Nc1cccc(-c2ccnc3c(-c4cn[nH]c4)cnn23)c1)c1cccc(C(F)(F)F)c1
InChIKey: MESKGDQSFWBJSN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 448.41, ALogP 5.06, HBA 5, HBD 2, PSA 87.97, QED 0.4
Compound (SMILES): O=C(Nc1cccc(-c2ccnc3c(-c4cnn(CCN5CCCC5)c4)cnn23)c1)c1cccc(C(F)(F)F)c1
InChIKey: CNAMYLDNIIXYMW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 545.57, ALogP 5.63, HBA 7, HBD 1, PSA 80.35, QED 0.29
Compound (SMILES): O=C(Nc1cccc(-c2ccnc3c(-c4ccoc4)cnn23)c1)c1cccc(C(F)(F)F)c1
InChIKey: YFBUXFYIKJBRER-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 448.4, ALogP 5.93, HBA 5, HBD 1, PSA 72.43, QED 0.37
Compound (SMILES): O=C(Nc1cccc(-c2ccnc3c(-c4coc(CN5CCCC5)c4)cnn23)c1)c1cccc(C(F)(F)F)c1
InChIKey: UXWQKBQYLIAPJN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 531.54, ALogP 6.52, HBA 6, HBD 1, PSA 75.67, QED 0.27
Compound (SMILES): CCN1CCN(Cc2cc(-c3cnn4c(-c5cccc(NC(=O)c6cccc(C(F)(F)F)c6)c5)ccnc34)co2)CC1
InChIKey: DATHYHLOJYBUAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 574.61, ALogP 6.06, HBA 7, HBD 1, PSA 78.91, QED 0.25
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccco2)c1)c1cccc(Cl)c1
InChIKey: UZIPRWIFWKXFES-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK293A cells assessed as inhibition of glutamate-induced calcium flux
Measurement: IC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 340.77, ALogP 4.44, HBA 3, HBD 2, PSA 71.34, QED 0.74
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(NC(=O)c2cccc(Cl)c2)c1
InChIKey: VKTIJFOZLXIUFI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK293A cells assessed as inhibition of glutamate-induced calcium flux
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.83, ALogP 4.77, HBA 2, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): O=C(Nc1cccc(NC(=O)C2CC2c2ccccc2)c1)c1cccc(Cl)c1
InChIKey: IYWORVSHVFWKBP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK293A cells assessed as inhibition of glutamate-induced calcium flux
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.87, ALogP 5.33, HBA 2, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): O=C(Nc1cccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1)c1cccc(Cl)c1
InChIKey: ZWWFSRSMPOHALG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK293A cells assessed as inhibition of glutamate-induced calcium flux
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.93, ALogP 5.75, HBA 2, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): O=C(Nc1cccc(NC(=O)C2CCCCC2)c1)c1cccc(Cl)c1
InChIKey: AAQLJZYGMSAENP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK293A cells assessed as inhibition of glutamate-induced calcium flux
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.85, ALogP 5.11, HBA 2, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(C)CC2)[nH]c2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12
InChIKey: LREJPDVGVCQBEA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 in human SKBR3 cells by HTRF assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 566.08, ALogP 4.75, HBA 7, HBD 3, PSA 98.41, QED 0.24
Compound (SMILES): Cc1c(C(=O)NCCN2CCN(C)CC2)[nH]c2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12
InChIKey: QXWHKOZXCRDBND-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 in human SKBR3 cells by HTRF assay
Measurement: IC50 = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 552.05, ALogP 4.36, HBA 7, HBD 3, PSA 98.41, QED 0.28
Compound (SMILES): Cc1c(C(=O)NCCN2CCOCC2)[nH]c2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12
InChIKey: CDDJNPZYBJNIRP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 in human SKBR3 cells by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 539.01, ALogP 4.44, HBA 7, HBD 3, PSA 104.4, QED 0.29
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(Cc3cccc4ccccc34)CC2)c2ccccc21
InChIKey: WRAWHGUNWYZFJF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 428.54, ALogP 3.54, HBA 5, HBD 1, PSA 59.27, QED 0.53
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(Cc3ccc(C)c4ccccc34)CC2)c2ccccc21
InChIKey: KYKJGXCNYAPKHK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 442.56, ALogP 3.85, HBA 5, HBD 1, PSA 59.27, QED 0.51
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(Cc3ccc(OC)c4ccccc34)CC2)c2ccccc21
InChIKey: QHRDUVAHHMAWAI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 458.56, ALogP 3.55, HBA 6, HBD 1, PSA 68.5, QED 0.48
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(Cc3nccc4ccccc34)CC2)c2ccccc21
InChIKey: JTZDOEUJZWVVLB-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 429.52, ALogP 2.93, HBA 6, HBD 1, PSA 72.16, QED 0.53
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CCc4ccc(Cl)cc4)[C@@H]2N3C)cc1
InChIKey: LIDZZTBAUPHQIJ-JDXGNMNLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.07, ALogP 7.06, HBA 4, HBD 1, PSA 44.81, QED 0.39
Compound (SMILES): CC(C)c1ccc(CCN2CC[C@@]3(C)c4cc(OC(=O)Nc5ccc(C(C)C)cc5)ccc4N(C)[C@@H]23)cc1
InChIKey: QPCSBYIUPJATOY-WEZIJMHWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 511.71, ALogP 7.53, HBA 4, HBD 1, PSA 44.81, QED 0.36
Compound (SMILES): Cc1ccc(CCN2CC[C@@]3(C)c4cc(OC(=O)Nc5ccc(C(C)C)cc5)ccc4N(C)[C@@H]23)c(C)c1
InChIKey: AKMVLODGJKEJFN-CDZUIXILSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 497.68, ALogP 7.02, HBA 4, HBD 1, PSA 44.81, QED 0.4
Compound (SMILES): Oc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: ZFGXZJKLOFCECI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.79, ALogP 4.91, HBA 4, HBD 2, PSA 45.15, QED 0.68
Compound (SMILES): Nc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: BUROQFHRHNMPDU-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of VCP assessed as conversion of ATP to ADP by enzyme coupled glucokinase assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 301.8, ALogP 4.79, HBA 4, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: KJZRUVRVAIKXOV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human PMNL using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.81, ALogP 5.22, HBA 4, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: CYKQDVWZNIULBK-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of VCP assessed as conversion of ATP to ADP by enzyme coupled glucokinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.84, ALogP 5.17, HBA 4, HBD 2, PSA 54.02, QED 0.69
Compound (SMILES): O=C(O)Cc1cnc(N(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1cccc(F)c1
InChIKey: LHWIUDYHEBAWKB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 435.41, ALogP 5.66, HBA 4, HBD 1, PSA 66.32, QED 0.42
Compound (SMILES): COc1ccc(N(c2ccc(OC)cc2)c2ncc(CC(=O)O)c(-c3cccc(F)c3)n2)cc1
InChIKey: JKARWJQJJIBBHE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 459.48, ALogP 5.4, HBA 6, HBD 1, PSA 84.78, QED 0.38
Compound (SMILES): N[C@H](CNc1nnc(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: WZOVTPHXONVIIJ-SFHVURJKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1 in human MDA-MB-468 cells assessed as phosphorylation-mediated nuclear translocation of GFP-tagged FKHRL1 by fluorescence microscopy
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 429.47, ALogP 4.75, HBA 6, HBD 2, PSA 76.72, QED 0.46
Compound (SMILES): Cn1cc(C2=C(Oc3ccccc3)C(=O)NC2=O)c2ccccc21
InChIKey: LCCWTRVDSLFZQZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counting
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 318.33, ALogP 2.62, HBA 4, HBD 1, PSA 60.33, QED 0.76
Compound (SMILES): Cn1cc(C2=C(N(C(=O)OC(C)(C)C)c3ccccc3)C(=O)NC2=O)c2ccccc21
InChIKey: RJHJYHYELNBUNB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counting
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 417.47, ALogP 3.99, HBA 5, HBD 1, PSA 80.64, QED 0.65
Compound (SMILES): Cn1cc(C2=C(N3CCOCC3)C(=O)NC2=O)c2ccccc21
InChIKey: OOVOLEKZFUHXFK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counting
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 311.34, ALogP 0.88, HBA 5, HBD 1, PSA 63.57, QED 0.84
Compound (SMILES): COc1cccc(C2=C(c3c(C)n(C)c4ccccc34)C(=O)NC2=O)c1
InChIKey: XRPAAPKYUKNKSM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counting
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 346.39, ALogP 3.06, HBA 4, HBD 1, PSA 60.33, QED 0.74
Compound (SMILES): COc1ccncc1C1=NNC(=O)/C1=N\Nc1ccc(C#N)cc1
InChIKey: KSHAFDIZPPPMEY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 320.31, ALogP 1.26, HBA 7, HBD 2, PSA 111.76, QED 0.82
Compound (SMILES): COc1ccncc1C1=NNC(=O)/C1=N\Nc1cccnc1
InChIKey: XDEVAFMFHICSTO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 296.29, ALogP 0.79, HBA 7, HBD 2, PSA 100.86, QED 0.81
Compound (SMILES): COc1ccncc1C1=NNC(=O)/C1=N\Nc1ccncc1
InChIKey: KABKQUWVWCCELW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 296.29, ALogP 0.79, HBA 7, HBD 2, PSA 100.86, QED 0.81
Compound (SMILES): COc1ccncc1C1=NNC(=O)/C1=N\Nc1ccc(C(=O)O)cc1
InChIKey: VFDMEDJZSUJVGC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 339.31, ALogP 1.09, HBA 7, HBD 3, PSA 125.27, QED 0.7
Compound (SMILES): COc1ccncc1C1=NNC(=O)/C1=N\Nc1ccc(N2CCOCC2)cc1
InChIKey: OZDPHEGZACRDOS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 380.41, ALogP 1.23, HBA 8, HBD 2, PSA 100.44, QED 0.76
Compound (SMILES): Cc1cc2c(cc1C)-n1c(-c3ccccc3)c3c(=O)n(C)c(=O)n(C)c3c1C(c1ccco1)N2
InChIKey: BRSQCQHAQUNBOC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 452.51, ALogP 4.42, HBA 7, HBD 1, PSA 74.1, QED 0.43
Compound (SMILES): Cc1ccc(C2Nc3cc(C)c(C)cc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)o1
InChIKey: GERAFLWFPBDYKU-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human CFTR expressed in rat FRT cells coexpressing halide indicator YFP-H148Q assessed as inhibition of halide influx preincubated for 15 mins by FLIPR assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 466.54, ALogP 4.73, HBA 7, HBD 1, PSA 74.1, QED 0.41
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnn2c1nc(Nc1ccccc1)c1cc(Cl)ccc12
InChIKey: LQKVGEMDIVKUMX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.9, ALogP 4.51, HBA 7, HBD 1, PSA 89.25, QED 0.45
Compound (SMILES): CC(=O)NCCNc1nc2c(-c3ccccc3)nnn2c2ccccc12
InChIKey: ZYTFDLBKXJVNTN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 346.39, ALogP 2.49, HBA 6, HBD 2, PSA 84.21, QED 0.54
Compound (SMILES): CCOC(=O)c1nnn2c1nc(N(CC)CC)c1ccccc12
InChIKey: AWNHFVHHFPMEPJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 313.36, ALogP 2.3, HBA 7, HBD 0, PSA 72.62, QED 0.67
Compound (SMILES): O=C(NC1CC1)c1ccc(Cl)c(Nc2nncc3c2cnn3-c2cc(F)ccc2F)c1
InChIKey: AKUBXBWCGDYKPX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylated ATF2 after 1 hr by HTRF assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 440.84, ALogP 4.38, HBA 6, HBD 2, PSA 84.73, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1nncc2c1cnn2-c1c(F)cccc1F
InChIKey: FBBSXSUJJZYEKK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylated ATF2 after 1 hr by HTRF assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 420.42, ALogP 4.04, HBA 6, HBD 2, PSA 84.73, QED 0.51
Compound (SMILES): O=C(NC1CC1)c1ccc(Cl)c(Nc2nncc3c2cnn3-c2c(F)cccc2F)c1
InChIKey: ZWVCUFJZBBAOFI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylated ATF2 after 1 hr by HTRF assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 440.84, ALogP 4.38, HBA 6, HBD 2, PSA 84.73, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Oc1nncc2c1cnn2-c1c(F)cccc1F
InChIKey: WKKWZABEIJVJBW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylated ATF2 after 1 hr by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 421.41, ALogP 4.09, HBA 6, HBD 1, PSA 81.93, QED 0.53
Compound (SMILES): Cc1cnc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N3CCOCC3)c2F)s1
InChIKey: NOLJFJNOWXBGKG-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using biotinylated poly-EY peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.48, ALogP 3.06, HBA 10, HBD 2, PSA 100.98, QED 0.61
Compound (SMILES): Cc1cccc(O)c1C(=O)C1=CCCN2CCC[C@@H]12
InChIKey: KNSLYJICIDVPEX-ZDUSSCGKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cells
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 257.33, ALogP 2.68, HBA 3, HBD 1, PSA 40.54, QED 0.83
Compound (SMILES): COc1cccc(C)c1C(=O)C1=CCCN2CCC[C@@H]12
InChIKey: JPUFCBSZFCYJDK-AWEZNQCLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]U69593 from rat kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 271.36, ALogP 2.98, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): O=C(C1=CCCN2CCC[C@@H]12)c1ccccc1O
InChIKey: HOBPPDCRYVOZBO-ZDUSSCGKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cells
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 243.31, ALogP 2.37, HBA 3, HBD 1, PSA 40.54, QED 0.81
Compound (SMILES): Cc1cccc(O)c1C(=O)C1=CCN2CCC[C@@H]12
InChIKey: ASMSNIHFROSTMQ-LBPRGKRZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cells
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 243.31, ALogP 2.29, HBA 3, HBD 1, PSA 40.54, QED 0.81
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)C3=C(O)c4ccccc4S(=O)(=O)N3)cc2)cc1OC
InChIKey: DYYVOWRNXDIYSQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 assessed as PGE2 level after 41 sec by ELISA
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 452.49, ALogP 3.53, HBA 6, HBD 3, PSA 113.96, QED 0.55
Compound (SMILES): O=C(Nc1ccc(-c2ccc(Cl)c(Cl)c2)nc1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: UIUZKLJPZRUSAH-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 assessed as PGE2 level after 41 sec by ELISA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 462.31, ALogP 4.21, HBA 5, HBD 3, PSA 108.39, QED 0.54
Compound (SMILES): O=C(Nc1ccc(-c2ccc(Cl)nc2)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: IYMUMLJNJKSSDP-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 assessed as PGE2 level after 41 sec by ELISA
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 427.87, ALogP 3.56, HBA 5, HBD 3, PSA 108.39, QED 0.55
Compound (SMILES): O=C(Nc1ccc(-c2ccc(Cl)c(Cl)c2)cn1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: QBOFYMDFWGEMON-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 assessed as PGE2 level after 41 sec by ELISA
Measurement: IC50 = 65600 nM (pChEMBL 4.179999828338623)
Descriptors: MW 462.31, ALogP 4.21, HBA 5, HBD 3, PSA 108.39, QED 0.54
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1Cc1ccccc1
InChIKey: YGYQFJDPVAAZHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells after 60 mins
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 561.56, ALogP 6.76, HBA 4, HBD 1, PSA 40.51, QED 0.23
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1CC1CCCCC1
InChIKey: QGNZYFIQHWYSHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells after 60 mins
Measurement: IC50 = 4383 nM (pChEMBL 5.360000133514404)
Descriptors: MW 567.61, ALogP 7.29, HBA 4, HBD 1, PSA 40.51, QED 0.28
Compound (SMILES): Cc1[nH]c(-c2ccccc2)cc1C(=O)NCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: RADDITPPNPJVNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 457.41, ALogP 4.85, HBA 3, HBD 2, PSA 51.37, QED 0.56
Compound (SMILES): Cc1c(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1C
InChIKey: SUYPLBXTJNBFTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells after 60 mins
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 471.43, ALogP 4.86, HBA 4, HBD 1, PSA 40.51, QED 0.56
Compound (SMILES): CN(c1cc(C(=O)Nc2ccc3[nH]ncc3c2)ncn1)C1CCCCC1
InChIKey: CZRDJEJINLTDLZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 350.43, ALogP 3.37, HBA 5, HBD 2, PSA 86.8, QED 0.75
Compound (SMILES): O=C(Nc1ccc2[nH]ccc2c1)c1cc(NC2CCCCC2)ncn1
InChIKey: XOEUJDNRYAEWRB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 335.41, ALogP 3.95, HBA 4, HBD 3, PSA 82.7, QED 0.67
Compound (SMILES): CN(c1cc(C(=O)Nc2ccc3[nH]nnc3c2)ncn1)C1CCCCC1
InChIKey: MRASVPNQLWOOMB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 351.41, ALogP 2.77, HBA 6, HBD 2, PSA 99.69, QED 0.75
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIKey: OXZXSTYRDKOYIB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 390.49, ALogP 4.15, HBA 5, HBD 2, PSA 86.8, QED 0.66
Compound (SMILES): CCCN(CC1CC1)c1cc(C(=O)Nc2ccc3[nH]ncc3c2)ncn1
InChIKey: HAKUBDUVAGUCGC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 350.43, ALogP 3.23, HBA 5, HBD 2, PSA 86.8, QED 0.68
Compound (SMILES): CC1(C)Cc2nc(C3CCCC3)c(C(=O)c3ccc(C(F)(F)F)cc3)c(C3CCCCC3)c2[C@@H](O)C1
InChIKey: JAOQRBJXQQDLAM-QHCPKHFHSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 499.62, ALogP 8.04, HBA 3, HBD 1, PSA 50.19, QED 0.43
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)c1c(C2CCCC2)nc2c(c1C1CCCCC1)[C@@H](O)CC1(CCC1)C2
InChIKey: SSLLSCZRFZVNCY-DEOSSOPVSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 511.63, ALogP 8.19, HBA 3, HBD 1, PSA 50.19, QED 0.42
Compound (SMILES): CCC(C)c1c(C(=O)c2ccc(C(F)(F)F)cc2)c(C2CCCC2)nc2c1[C@@H](O)CC(C)(C)C2
InChIKey: LLHUAPAAISPAQK-MRNPHLECSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 473.58, ALogP 7.51, HBA 3, HBD 1, PSA 50.19, QED 0.46
Compound (SMILES): CC1(C)Cc2nc(C3CCCC3)c(C(=O)c3ccc(C(F)(F)F)cc3)c(CC(F)(F)F)c2[C@@H](O)C1
InChIKey: YQYJTSJAZAUKBQ-IBGZPJMESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 499.5, ALogP 7.1, HBA 3, HBD 1, PSA 50.19, QED 0.36
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc(NC[C@@H](N)Cc4ccccc4Cl)s3)cc12
InChIKey: MEXRTWCANVVSBH-AWEZNQCLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 398.92, ALogP 4.03, HBA 6, HBD 3, PSA 92.51, QED 0.46
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc(NC[C@@H](N)Cc4ccccc4C(F)(F)F)s3)cc12
InChIKey: DENRRAMLWBYAGF-AWEZNQCLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 432.48, ALogP 4.39, HBA 6, HBD 3, PSA 92.51, QED 0.42
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc(NC[C@@H](N)Cc4cccc(F)c4)s3)cc12
InChIKey: GJYYNOOZSHSFLL-HNNXBMFYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 382.47, ALogP 3.51, HBA 6, HBD 3, PSA 92.51, QED 0.47
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc(NC[C@@H](N)Cc4cccc(Cl)c4)s3)cc12
InChIKey: HHNFRVFYHNQUPY-HNNXBMFYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 398.92, ALogP 4.03, HBA 6, HBD 3, PSA 92.51, QED 0.46
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc(NC[C@@H](N)Cc4cccc(C(F)(F)F)c4)s3)cc12
InChIKey: GGQSOEXSCZITMC-HNNXBMFYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 432.48, ALogP 4.39, HBA 6, HBD 3, PSA 92.51, QED 0.42
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CCc4ccc(Cl)cc4Cl)[C@@H]2N3C)cc1
InChIKey: UNOVXELSMGDOGX-JDXGNMNLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 538.52, ALogP 7.71, HBA 4, HBD 1, PSA 44.81, QED 0.35
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CC(C)c4ccccc4)[C@@H]2N3C)cc1
InChIKey: JWDHHFCANLWIQY-FHLQUELDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.66, ALogP 6.96, HBA 4, HBD 1, PSA 44.81, QED 0.41
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CC(c4ccccc4)c4ccccc4)[C@@H]2N3C)cc1
InChIKey: KNGAQMBDICLRPO-GIWKVKTRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 545.73, ALogP 7.99, HBA 4, HBD 1, PSA 44.81, QED 0.26
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C(Cc4ccccc4)c4ccccc4)[C@@H]2N3C)cc1
InChIKey: ZQRFTSWTVBQPMZ-YKJLZTONSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 545.73, ALogP 8.14, HBA 4, HBD 1, PSA 44.81, QED 0.25
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CCc4ccccn4)[C@@H]2N3C)cc1
InChIKey: HYFHBXABWXYCFF-YTMVLYRLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 470.62, ALogP 5.8, HBA 5, HBD 1, PSA 57.7, QED 0.49
Compound (SMILES): NC(=O)c1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: YHMHQHRONZAHMG-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of VCP assessed as conversion of ATP to ADP by enzyme coupled glucokinase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 329.81, ALogP 4.31, HBA 4, HBD 2, PSA 68.01, QED 0.75
Compound (SMILES): Oc1ccc(Nc2nc(-c3cccs3)cs2)cc1
InChIKey: CYHUWUQCNGKSKF-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of VCP assessed as conversion of ATP to ADP by enzyme coupled glucokinase assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 274.37, ALogP 4.32, HBA 5, HBD 2, PSA 45.15, QED 0.7
Compound (SMILES): N[C@H](CNc1ncc(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: RUQPVADMLMMXDR-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 428.48, ALogP 5.36, HBA 5, HBD 2, PSA 63.83, QED 0.43
Compound (SMILES): N[C@H](CNc1cnc(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: YZANFKNGZATACL-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 428.48, ALogP 5.36, HBA 5, HBD 2, PSA 63.83, QED 0.43
Compound (SMILES): N[C@H](CNc1cc(-c2ccc3cnccc3c2)no1)Cc1ccc(C(F)(F)F)cc1
InChIKey: HVKMMDVZQKUXML-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 412.42, ALogP 4.89, HBA 5, HBD 2, PSA 76.97, QED 0.47
Compound (SMILES): N[C@H](CCc1cc(-c2ccc3cnccc3c2)no1)Cc1ccc(C(F)(F)F)cc1
InChIKey: HZEDOBNROFBZAQ-HXUWFJFHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 411.43, ALogP 5.41, HBA 4, HBD 1, PSA 64.94, QED 0.46
Compound (SMILES): COc1[nH]c(=O)c(C(=O)[C@@H](C)C[C@H](C)[C@@H](Cl)CCl)c(O)c1OC
InChIKey: OVULNOOPECCZRG-CIUDSAMLSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 366.24, ALogP 2.79, HBA 5, HBD 2, PSA 88.62, QED 0.55
Compound (SMILES): O=C(Nc1ccccc1-c1ccc(Cl)cc1)c1cccnc1Cl
InChIKey: WYEMLYFITZORAB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.21, ALogP 5.31, HBA 2, HBD 1, PSA 41.99, QED 0.66
Compound (SMILES): COc1cccc(C2=C(c3cn(C)c4cc(F)ccc34)C(=O)NC2=O)c1
InChIKey: ARSCWVMYFYXWGC-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 350.35, ALogP 2.89, HBA 4, HBD 1, PSA 60.33, QED 0.74
Compound (SMILES): COc1cccc(C2=C(c3cn(C)c4ccc(Cl)cc34)C(=O)NC2=O)c1
InChIKey: AKGYFGPTGCPJOY-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 366.8, ALogP 3.41, HBA 4, HBD 1, PSA 60.33, QED 0.72
Compound (SMILES): COc1cccc(C2=C(c3cn(C)c4cc(C)ccc34)C(=O)NC2=O)c1
InChIKey: WOHLNLIULQCSDC-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 346.39, ALogP 3.06, HBA 4, HBD 1, PSA 60.33, QED 0.74
Compound (SMILES): COc1cccc(C2=C(c3cn(C)c4cccc(OC)c34)C(=O)NC2=O)c1
InChIKey: IKKUZIHEYPKQFA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 362.39, ALogP 2.76, HBA 5, HBD 1, PSA 69.56, QED 0.72
Compound (SMILES): Cn1cc(C2=C(c3cccc(C[C@@H](O)CO)c3)C(=O)NC2=O)c2ccccc21
InChIKey: IVLXFYOVQYKSNO-OAHLLOKOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 376.41, ALogP 1.64, HBA 5, HBD 3, PSA 91.56, QED 0.59
Compound (SMILES): [Br-].[Br-].c1cc[n+](Cc2ccc3ccc(C[n+]4ccccc4)cc3c2)cc1
InChIKey: WDZXKHVHUIYWOJ-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE after 5 mins by Ellman's method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 312.42, ALogP 3.51, HBA 0, HBD 0, PSA 7.76, QED 0.51
Compound (SMILES): COc1ccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccc(Cl)cc23)cc1
InChIKey: AAEBDTFRJJEIJL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 465.92, ALogP 4.52, HBA 8, HBD 1, PSA 98.48, QED 0.41
Compound (SMILES): CC(=O)c1ccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccc(Cl)cc23)cc1
InChIKey: GTLPLXPBKZNMFU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 477.93, ALogP 4.71, HBA 8, HBD 1, PSA 106.32, QED 0.37
Compound (SMILES): Cc1ccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccc(Cl)cc23)c(C)c1
InChIKey: JUVROPSKAHYSGO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 463.95, ALogP 5.12, HBA 7, HBD 1, PSA 89.25, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCN(c4cccc(C)c4C)CC2)c2ccccc23)cc1C
InChIKey: OYVSJBDHYOGRRE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 526.67, ALogP 4.67, HBA 8, HBD 0, PSA 83.7, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1nnc(C)c2c1cnn2-c1ccc(F)cc1
InChIKey: GRFHDHQWGQYHJM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylated ATF2 after 1 hr by HTRF assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 416.46, ALogP 4.21, HBA 6, HBD 2, PSA 84.73, QED 0.51
Compound (SMILES): Cc1nnc(Nc2cc(C(=O)NC3CC3)ccc2Cl)c2cnn(-c3ccc(F)cc3)c12
InChIKey: LWHJTUCBJQXLDS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylated ATF2 after 1 hr by HTRF assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 436.88, ALogP 4.55, HBA 6, HBD 2, PSA 84.73, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Oc1nnc(C)c2c1cnn2-c1ccc(F)cc1
InChIKey: YIGSFDZVEUVZOH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylated ATF2 after 1 hr by HTRF assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 417.44, ALogP 4.26, HBA 6, HBD 1, PSA 81.93, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1nnc(C)c2c1cnn2-c1ccc(F)cc1F
InChIKey: UOBICZQETBLZJE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylated ATF2 after 1 hr by HTRF assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 434.45, ALogP 4.35, HBA 6, HBD 2, PSA 84.73, QED 0.49
Compound (SMILES): Cc1cccc(O)c1C(=O)C1=CCCCN2CCC[C@@H]12
InChIKey: AZCMQMPXFQYKKJ-AWEZNQCLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cells
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 271.36, ALogP 3.07, HBA 3, HBD 1, PSA 40.54, QED 0.84