lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)S[C@H]1CN(C(C)=O)C[C@H]1S
InChIKey: WSFQQGCWUCOARG-NMLBUPMWSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP-7 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 451.66, ALogP 2.14, HBA 5, HBD 3, PSA 78.51, QED 0.5
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)S[C@H]1CN(C(=O)CN2C(=O)c3ccccc3C2=O)C[C@H]1S
InChIKey: KJNZDUKNEQXTSO-LIONHTAISA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP-7 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 596.78, ALogP 2.41, HBA 7, HBD 3, PSA 115.89, QED 0.27
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)S[C@H]1CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)C[C@H]1S
InChIKey: QDPILJAKSNERSV-YAOOYPAMSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP-7 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 624.83, ALogP 3.19, HBA 7, HBD 3, PSA 115.89, QED 0.23
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)S[C@H]1CN(C(=O)CCCCCN2C(=O)c3ccccc3C2=O)C[C@H]1S
InChIKey: RYDPXGZLAKQPJB-AUAHOFGGSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP-7 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 652.88, ALogP 3.97, HBA 7, HBD 3, PSA 115.89, QED 0.15
Compound (SMILES): O=S(=O)(N[C@@H]1CCC[C@@H]1S)c1ccc(Oc2ccccc2)cc1
InChIKey: YTQYMJLEQVXIPD-SJORKVTESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 349.48, ALogP 3.61, HBA 4, HBD 2, PSA 55.4, QED 0.81
Compound (SMILES): O=S(=O)(N[C@H]1CCC[C@H]1S)c1ccc(Oc2ccccc2)cc1
InChIKey: YTQYMJLEQVXIPD-DLBZAZTESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 349.48, ALogP 3.61, HBA 4, HBD 2, PSA 55.4, QED 0.81
Compound (SMILES): O=S(=O)(N[C@H]1CCC[C@@H]1S)c1ccccc1
InChIKey: IVYZHWRIIPQLOI-QWRGUYRKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 257.38, ALogP 1.82, HBA 3, HBD 2, PSA 46.17, QED 0.81
Compound (SMILES): O=S(=O)(N[C@H]1CCC[C@@H]1S)c1ccc(-c2ccccc2)cc1
InChIKey: XBPHJVRPJAQGKS-IRXDYDNUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 333.48, ALogP 3.48, HBA 3, HBD 2, PSA 46.17, QED 0.84
Compound (SMILES): O=S(=O)(N[C@H]1CCC[C@@H]1S)c1ccc(Oc2ccccc2)cc1
InChIKey: YTQYMJLEQVXIPD-IRXDYDNUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 349.48, ALogP 3.61, HBA 4, HBD 2, PSA 55.4, QED 0.81
Compound (SMILES): O=S(=O)(N[C@@H]1CCC[C@H]1S)c1ccc(Oc2ccccc2)cc1
InChIKey: YTQYMJLEQVXIPD-IAGOWNOFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 349.48, ALogP 3.61, HBA 4, HBD 2, PSA 55.4, QED 0.81
Compound (SMILES): O=C(N[C@H]1CCC[C@@H]1S)c1ccc(Oc2ccccc2)cc1
InChIKey: WOUSJKQGCHWOAQ-IRXDYDNUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 313.42, ALogP 4.06, HBA 3, HBD 2, PSA 38.33, QED 0.84
Compound (SMILES): Cl.O=S(=O)(N[C@H]1CNC[C@@H]1S)c1ccc(Oc2ccccc2)cc1
InChIKey: HMRLQVJTSOHCLV-MOGJOVFKSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP-7 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 350.47, ALogP 2.03, HBA 5, HBD 3, PSA 67.43, QED 0.72
Compound (SMILES): NC(=O)N1C[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](S)C1
InChIKey: UJWXVGWYDPXCST-HOTGVXAUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 393.49, ALogP 1.82, HBA 5, HBD 3, PSA 101.73, QED 0.67
Compound (SMILES): CN([C@H]1CN(C(N)=O)C[C@@H]1S)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: BTCYLUBBXQARQV-IRXDYDNUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 407.52, ALogP 2.16, HBA 5, HBD 2, PSA 92.94, QED 0.74
Compound (SMILES): O=C(NCCN1C(=O)c2ccccc2C1=O)N1C[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](S)C1
InChIKey: ZXVWNUSVQOQAIY-ZEQRLZLVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 566.66, ALogP 2.75, HBA 7, HBD 3, PSA 125.12, QED 0.28
Compound (SMILES): CC(=O)NCCCCCC(=O)N1C[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](S)C1
InChIKey: MUWDEQLPHWVPPA-GOTSBHOMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 505.66, ALogP 2.96, HBA 6, HBD 3, PSA 104.81, QED 0.32
Compound (SMILES): Cl.NCCCCCC(=O)N1C[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](S)C1
InChIKey: FHORSTUZHMJGTR-GUTACTQSSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 463.63, ALogP 2.79, HBA 6, HBD 3, PSA 101.73, QED 0.37
Compound (SMILES): Cl.NCCCCCC(=O)N1C[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](O)C1
InChIKey: NCMGDRDFDQYIHA-GUTACTQSSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP-7 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 447.56, ALogP 1.85, HBA 6, HBD 3, PSA 121.96, QED 0.48
Compound (SMILES): Cl.O=S(=O)(N[C@@H]1CNC[C@H]1S)c1ccc(Oc2ccccc2)cc1
InChIKey: HMRLQVJTSOHCLV-QNBGGDODSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 350.47, ALogP 2.03, HBA 5, HBD 3, PSA 67.43, QED 0.72
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)S[C@H]1CNC[C@H]1S.Cl
InChIKey: IZCZBRLGTKWIIZ-VWTOLEPZSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP-7 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 409.62, ALogP 1.88, HBA 5, HBD 4, PSA 70.23, QED 0.47
Compound (SMILES): CCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: VCHHHSMPMLNVGS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: [35S]GTPγS Binding Assay: [35S]GTPγS binding was performed as previously described [Brents et al., PLoS One, 6:e21917]. Briefly, 25 μg of mouse brain homogenates were incubated for 30 minutes at 30° C. with 0.1 nM [35S]GTPγS, 10 μM GDP, and either cannabinoid+/−antagonist, 10 μM unlabeled GTPγS (non-specific binding) or vehicle (total binding), in triplicate, in a volume of 1 mL of buffer containing 20 mM HEPES, 10 mM MgCl2, 100 mM NaCl, 20 units/L adenosine deaminase, 0.05% BSA and the appropriate DMSO (0.1%) and/or ethanol (<0.2%) vehicle. Assay buffer containing 100 mM KCl, instead of 100 mM NaCl, was used to increase basal G-protein activity in experiments examining inverse agonism. Reactions were terminated by quick vacuum filtration through Whatman GF/B glass fiber filters, followed by five washes with ice-cold buffer (20 mM HEPES, 0.05% BSA). Filters were immediately placed into 7 mL scintillation vials to which 4 mL of ScintiVerse™ BD Cocktail scintillation fluid was added. Bound radioactivity was determined after overnight incubation at room temperature and shaking by liquid scintillation spectrophotometry with an efficiency of 93% (Tri Carb 2100 TR Liquid Scintillation Analyzer, Packard Instrument Company, Meriden, Conn.).
Measurement: EC50 = 276.5 nM (pChEMBL 6.559999942779541)
Descriptors: MW 327.43, ALogP 5.83, HBA 2, HBD 0, PSA 22, QED 0.42
Compound (SMILES): CCCCn1cc(C(=O)c2cccc3ccccc23)c2cccc(O)c21
InChIKey: RERSSQCTZKUWMM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Agonist activity at CB1 receptor in mouse Neuro2a cells assessed as inhibition of forskolin-stimulated adenylyl cyclase activity after 15 mins by liquid scintillation spectrophotometry
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 343.43, ALogP 5.53, HBA 3, HBD 1, PSA 42.23, QED 0.48
Compound (SMILES): CCCCn1cc(C(=O)c2cccc3ccccc23)c2cccc(OC)c21
InChIKey: VYSXHDSWRSDRDQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Agonist activity at CB1 receptor in mouse Neuro2a cells assessed as inhibition of forskolin-stimulated adenylyl cyclase activity after 15 mins by liquid scintillation spectrophotometry
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 357.45, ALogP 5.83, HBA 3, HBD 0, PSA 31.23, QED 0.41
Compound (SMILES): CC1(c2cccc(-c3cccnc3)c2)N=C(N)c2ccccc2O1
InChIKey: PTJBVABYDJDHNC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated soluble APPbeta release in human SH-SY5Y cells after 16 hrs
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 315.38, ALogP 3.72, HBA 4, HBD 1, PSA 60.5, QED 0.78
Compound (SMILES): CCC1(c2cccc(-c3cncnc3)c2)N=C(N)c2ccccc2O1
InChIKey: LBKFHZJTQVZXBJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 330.39, ALogP 3.5, HBA 5, HBD 1, PSA 73.39, QED 0.8
Compound (SMILES): CC1(c2cccc(-c3cncnc3)c2)N=C(N)c2c(F)cccc2O1
InChIKey: ASMXERROSSALJP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated soluble APPbeta release in human SH-SY5Y cells after 16 hrs
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.35, ALogP 3.25, HBA 5, HBD 1, PSA 73.39, QED 0.78
Compound (SMILES): CC1(c2cccc(-c3cncnc3)c2)N=C(N)c2ccccc2S1
InChIKey: LDYSTRCMWIEPSN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated soluble APPbeta release in human SH-SY5Y cells after 16 hrs
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 332.43, ALogP 3.83, HBA 5, HBD 1, PSA 64.16, QED 0.77
Compound (SMILES): CC1(c2cccc(-c3cccc(Cl)c3)c2)N=C(N)CCO1
InChIKey: DAWFJSNCVYTRMO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated soluble APPbeta release in human SH-SY5Y cells after 16 hrs
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 300.79, ALogP 3.96, HBA 3, HBD 1, PSA 47.61, QED 0.91
Compound (SMILES): CC1(c2cccc(-c3cncnc3)c2)N=C(N)CCS1
InChIKey: JSYIAPKPQCPSGC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated soluble APPbeta release in human SH-SY5Y cells after 16 hrs
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 284.39, ALogP 2.81, HBA 5, HBD 1, PSA 64.16, QED 0.92
Compound (SMILES): COc1cccc(-c2cccc(C3(C)N=C(N)CCS3)c2)c1
InChIKey: CCSFGKCXOLFWQZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated soluble APPbeta release in human SH-SY5Y cells after 16 hrs
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 312.44, ALogP 4.03, HBA 4, HBD 1, PSA 47.61, QED 0.93
Compound (SMILES): COc1cccc(-c2cccc(C3(C)COCC(N)=N3)c2)c1
InChIKey: UJJUBYHHIWOWQJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated soluble APPbeta release in human SH-SY5Y cells after 16 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 296.37, ALogP 2.96, HBA 4, HBD 1, PSA 56.84, QED 0.95
Compound (SMILES): COc1cccc(-c2cccc(C3(C)CSCC(N)=N3)c2)c1
InChIKey: KTKIYDOZUNZLBC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated soluble APPbeta release in human SH-SY5Y cells after 16 hrs
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 312.44, ALogP 3.68, HBA 4, HBD 1, PSA 47.61, QED 0.94
Compound (SMILES): COc1cccc(-c2cccc(C3(C)CCSC(N)=N3)c2)c1
InChIKey: XMHWIBGIDNZGAB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated soluble APPbeta release in human SH-SY5Y cells after 16 hrs
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 312.44, ALogP 4.03, HBA 4, HBD 1, PSA 47.61, QED 0.93
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3nc(C)sc32)cc1
InChIKey: YQFNSFOVYAQJAF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated soluble APPbeta release in human SH-SY5Y cells after 16 hrs
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 413.51, ALogP 3.93, HBA 7, HBD 1, PSA 86.28, QED 0.55
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)n3nc(C)cc32)cc1
InChIKey: RUUJDLSJAYXIRG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1-460) using CEVNLDAEFK as substrate preincubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 396.45, ALogP 3.13, HBA 7, HBD 1, PSA 91.21, QED 0.57
Compound (SMILES): COc1cccc(-c2cccc(C3(C)N=C(N)CS3)c2)c1
InChIKey: HQOFZPLMGHLAJL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated soluble APPbeta release in human SH-SY5Y cells after 16 hrs
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 298.41, ALogP 3.64, HBA 4, HBD 1, PSA 47.61, QED 0.94
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)CS2)cc1
InChIKey: JFLAZALMCCYJTK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated soluble APPbeta release in human SH-SY5Y cells after 16 hrs
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 361.47, ALogP 4.06, HBA 5, HBD 1, PSA 60.5, QED 0.76
Compound (SMILES): COc1cccc(-c2cccc(C3(c4ccncc4)N=C(N)CS3)c2)c1
InChIKey: PEXWMBKSLYMVGI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1-460) using CEVNLDAEFK as substrate preincubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 361.47, ALogP 4.06, HBA 5, HBD 1, PSA 60.5, QED 0.76
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cncnc4)c3)CCC(N)=N2)cc1
InChIKey: MLDNPVIFXVSEGX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated soluble APPbeta release in human SH-SY5Y cells after 16 hrs
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 344.42, ALogP 3.55, HBA 5, HBD 1, PSA 73.39, QED 0.79
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4)c3)CC(OC)C(N)=N2)cc1
InChIKey: XBWQSEBJKSPBBV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1-460) using CEVNLDAEFK as substrate preincubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.46, ALogP 3.78, HBA 5, HBD 1, PSA 69.73, QED 0.74
Compound (SMILES): CC1(c2cccc(-c3cncnc3)c2)N=C(N)c2ccccc2O1
InChIKey: UDZOLWLMXRBGHJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated soluble APPbeta release in human SH-SY5Y cells after 16 hrs
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 316.36, ALogP 3.11, HBA 5, HBD 1, PSA 73.39, QED 0.79
Compound (SMILES): CCOc1ccc2[nH]nc(-c3ccc(NC(C)=O)cc3)c2c1
InChIKey: LXGHIBLIRSFIIW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate after 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 295.34, ALogP 3.59, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): CCOc1ccc2[nH]nc(-c3cccc(NC(C)=O)c3)c2c1
InChIKey: GELSCYBDXQYAMW-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 (unknown origin) using biotin-labeled AGAGLARHTDDEMTGYVA as substrate after 90 mins by DELFIA
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 295.34, ALogP 3.59, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): CCOc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1
InChIKey: XJNGZIGUKNHSJB-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 (unknown origin) using biotin-labeled AGAGLARHTDDEMTGYVA as substrate after 90 mins by DELFIA
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 317.37, ALogP 2.28, HBA 4, HBD 2, PSA 98.07, QED 0.77
Compound (SMILES): CCOc1cc2c(-c3cccc(S(N)(=O)=O)c3)n[nH]c2cc1C#N
InChIKey: NMJXLTYBAJJXCO-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 (unknown origin) using biotin-labeled AGAGLARHTDDEMTGYVA as substrate after 90 mins by DELFIA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 342.38, ALogP 2.15, HBA 5, HBD 2, PSA 121.86, QED 0.75
Compound (SMILES): CCOc1cc2c(-c3cccc(NC(C)=O)c3)n[nH]c2cc1C#N
InChIKey: RIZAQRVECMBTPF-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 (unknown origin) using biotin-labeled AGAGLARHTDDEMTGYVA as substrate after 90 mins by DELFIA
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 320.35, ALogP 3.46, HBA 4, HBD 2, PSA 90.8, QED 0.77
Compound (SMILES): CCOc1cc2c(-c3cccc(S(N)(=O)=O)c3)n[nH]c2cc1-c1ccccc1
InChIKey: XFOJMXXNZBEGDH-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 (unknown origin) using biotin-labeled AGAGLARHTDDEMTGYVA as substrate after 90 mins by DELFIA
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 393.47, ALogP 3.94, HBA 4, HBD 2, PSA 98.07, QED 0.54
Compound (SMILES): CCOc1cc2c(-c3cccc(S(N)(=O)=O)c3)n[nH]c2cc1-c1cn[nH]c1
InChIKey: YZTLHDUNASRPOV-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 (unknown origin) using biotin-labeled AGAGLARHTDDEMTGYVA as substrate after 90 mins by DELFIA
Measurement: IC50 = 9.76 nM (pChEMBL 8.010000228881836)
Descriptors: MW 383.43, ALogP 2.67, HBA 5, HBD 3, PSA 126.75, QED 0.49
Compound (SMILES): CCOc1cc2c(-c3cccc(S(N)(=O)=O)c3)n[nH]c2cc1-c1cnn(C)c1
InChIKey: NKFDCMFJEHBWMX-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 (unknown origin) using biotin-labeled AGAGLARHTDDEMTGYVA as substrate after 90 mins by DELFIA
Measurement: IC50 = 3.06 nM (pChEMBL 8.510000228881836)
Descriptors: MW 397.46, ALogP 2.68, HBA 6, HBD 2, PSA 115.89, QED 0.54
Compound (SMILES): CCOc1cc2c(-c3ccc(C)c(S(N)(=O)=O)c3)n[nH]c2cc1-c1cnn(C)c1
InChIKey: CITPEYUXGCJVRV-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 (unknown origin) using biotin-labeled AGAGLARHTDDEMTGYVA as substrate after 90 mins by DELFIA
Measurement: IC50 = 3.67 nM (pChEMBL 8.4399995803833)
Descriptors: MW 411.49, ALogP 2.98, HBA 6, HBD 2, PSA 115.89, QED 0.52
Compound (SMILES): CCOc1cc2c(-c3cccc(S(N)(=O)=O)c3)n[nH]c2cc1-c1cnn(CC(C)C)c1
InChIKey: DCQJOTPFAGUJNC-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 (unknown origin) using biotin-labeled AGAGLARHTDDEMTGYVA as substrate after 90 mins by DELFIA
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 439.54, ALogP 3.8, HBA 6, HBD 2, PSA 115.89, QED 0.45
Compound (SMILES): Cn1cc(-c2cc3[nH]nc(-c4cccc(S(N)(=O)=O)c4)c3cc2OC2CCCCC2)cn1
InChIKey: GMIIXDTZSKOUIW-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 (unknown origin) using biotin-labeled AGAGLARHTDDEMTGYVA as substrate after 90 mins by DELFIA
Measurement: IC50 = 7.93 nM (pChEMBL 8.100000381469727)
Descriptors: MW 451.55, ALogP 3.99, HBA 6, HBD 2, PSA 115.89, QED 0.48
Compound (SMILES): Cn1cc(-c2cc3[nH]nc(-c4cccc(S(N)(=O)=O)c4)c3cc2NC2CCCCC2)cn1
InChIKey: PUJKNBHSGMNWBW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate measured after 1 hr by ELISA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 450.57, ALogP 4.02, HBA 6, HBD 3, PSA 118.69, QED 0.42
Compound (SMILES): CC(=O)Nc1cccc(-c2n[nH]c3cc(-c4cnn(C)c4)c(NC4CCCCC4)cc23)c1
InChIKey: RIOJOTOJNAHBST-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate measured after 1 hr by ELISA
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 428.54, ALogP 5.33, HBA 5, HBD 3, PSA 87.63, QED 0.4
Compound (SMILES): COc1ccc(-c2cnc(N3CCN(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)c4ccccc43)nc2)cc1
InChIKey: IDEUQHDUZMBFNX-KVFJJHLMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 511.63, ALogP 4.76, HBA 6, HBD 2, PSA 90.82, QED 0.53
Compound (SMILES): COc1ccc(-c2cnc(N3CCN(C(=O)N[C@H]4C5CC6CC4C[C@](C(N)=O)(C6)C5)c4ccccc43)nc2)cc1
InChIKey: SAJCFTZASJAEDN-KISMBWHLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 538.65, ALogP 4.5, HBA 6, HBD 2, PSA 113.68, QED 0.49
Compound (SMILES): COc1ccc(-c2cnc(N3CCN(C(=O)N[C@H]4C5CC6CC4C[C@](OC(N)=O)(C6)C5)c4ccccc43)nc2)cc1
InChIKey: DLDBIFVUGIHIRD-KISMBWHLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 554.65, ALogP 4.86, HBA 7, HBD 2, PSA 122.91, QED 0.46
Compound (SMILES): CS(=O)(=O)N1CCN(c2cnc(N3CCN(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)c4ccccc43)nc2)CC1
InChIKey: PKGINCVLUORIEU-DTZVNRBHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 567.72, ALogP 2.17, HBA 8, HBD 2, PSA 122.21, QED 0.58
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)c4ccccc43)nc2)CC1
InChIKey: YVNBAAQRRIKOJV-DCEOMTHXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 566.73, ALogP 2.77, HBA 7, HBD 2, PSA 109.32, QED 0.59
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)c4ccccc43)cc2)CC1
InChIKey: WSPHZWFOMITWJU-RLOPOPLLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 565.74, ALogP 3.38, HBA 6, HBD 2, PSA 96.43, QED 0.59
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)N[C@H]4C5CC6CC4C[C@](C(N)=O)(C6)C5)c4ccccc43)cc2)CC1
InChIKey: HWRSTJLFROXQGG-TUWUEMEQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 592.77, ALogP 3.12, HBA 6, HBD 2, PSA 119.29, QED 0.55
Compound (SMILES): CC(C)(C)N1CCN(c2ccc(N3CCN(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)c4ccccc43)nc2)CC1
InChIKey: ZZEYSMIXPZBSHT-ONYGXQJISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 544.74, ALogP 4.61, HBA 6, HBD 2, PSA 75.18, QED 0.59
Compound (SMILES): CC(=O)N1CCN(c2ccc(N3CCN(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)c4ccccc43)nc2)CC1
InChIKey: VANVYRKGPFYCRZ-RLOPOPLLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 530.67, ALogP 3.36, HBA 6, HBD 2, PSA 92.25, QED 0.63
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CCN(c2ccc(N3CCN(S(=O)(=O)C4CC4)CC3)cn2)c2ccccc21
InChIKey: UPRHNSFKNOMQKG-FYDKXEAPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 592.77, ALogP 3.3, HBA 7, HBD 2, PSA 109.32, QED 0.55
Compound (SMILES): CC(C)(C)N1CCN(c2ccc(N3CCN(C(=O)N[C@H]4C5CC6CC4C[C@](C(N)=O)(C6)C5)c4ccccc43)nc2)CC1
InChIKey: RZUKTDWPBQOSBE-PQFSURCISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 571.77, ALogP 4.35, HBA 6, HBD 2, PSA 98.04, QED 0.57
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)N1CCN(c4ccc(N5CCN(S(=O)(=O)C6CC6)CC5)cn4)c4ccccc41)C(C3)C2
InChIKey: AKWMGLFHWVBCBK-YUIFXIQYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 619.79, ALogP 3.04, HBA 7, HBD 2, PSA 132.18, QED 0.51
Compound (SMILES): CCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)c1ccccc1)C(=O)c1nc2ccccc2o1
InChIKey: FSENSIQKQXFHBB-FTPWCCPUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin-B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 545.62, ALogP 3.66, HBA 7, HBD 1, PSA 126.65, QED 0.33
Compound (SMILES): CCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)C1CCCCC1)C(=O)c1nc2ccccc2o1
InChIKey: COPOVXUTXSVAAO-FTPWCCPUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin-B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.67, ALogP 3.93, HBA 7, HBD 1, PSA 126.65, QED 0.42
Compound (SMILES): CCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)c1cccc(Cl)c1)C(=O)c1nc2ccccc2o1
InChIKey: RULUECXXKCVCPR-FTPWCCPUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin-B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.06, ALogP 4.32, HBA 7, HBD 1, PSA 126.65, QED 0.31
Compound (SMILES): CCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)c1ccc(-c2ccccc2)cc1)C(=O)c1nc2ccccc2o1
InChIKey: BYZMQZRNSPONGN-YPXYZIOHSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin-B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 621.72, ALogP 5.33, HBA 7, HBD 1, PSA 126.65, QED 0.22
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(C)=O)C(=O)c1nc2ccccc2o1
InChIKey: LWCCEQKYCZQPRK-HBFSDRIKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 483.55, ALogP 2.37, HBA 7, HBD 1, PSA 126.65, QED 0.51
Compound (SMILES): COC(=S)[S-].[K+]
InChIKey: PEEXCRJDFUVJRT-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 108.19, ALogP 0.85, HBA 2, HBD 1, PSA 9.23, QED 0.36
Compound (SMILES): CCOC(=S)[S-].[K+]
InChIKey: JCBJVAJGLKENNC-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 122.21, ALogP 1.24, HBA 2, HBD 1, PSA 9.23, QED 0.41
Compound (SMILES): CC(C)OC(=S)[S-].[K+]
InChIKey: ZMWBGRXFDPJFGC-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 136.24, ALogP 1.63, HBA 2, HBD 1, PSA 9.23, QED 0.43
Compound (SMILES): CC(C)CCOC(=S)[S-].[K+]
InChIKey: CMXOFNZFIJEFDA-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 164.3, ALogP 2.26, HBA 2, HBD 1, PSA 9.23, QED 0.51
Compound (SMILES): CCCCCOC(=S)[S-].[K+]
InChIKey: YIBBMDDEXKBIAM-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 164.29, ALogP 2.41, HBA 2, HBD 1, PSA 9.23, QED 0.39
Compound (SMILES): CCCCCCCCOC(=S)[S-].[K+]
InChIKey: YEEBCCODSASHMM-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 206.38, ALogP 3.58, HBA 2, HBD 1, PSA 9.23, QED 0.39
Compound (SMILES): S=C([S-])OC1CCCC1.[K+]
InChIKey: TVLAOGVTDQGZIV-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 162.28, ALogP 2.16, HBA 2, HBD 1, PSA 9.23, QED 0.47
Compound (SMILES): S=C([S-])OC1CCCCC1.[K+]
InChIKey: GZFUTXWXSUUNAK-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 176.31, ALogP 2.55, HBA 2, HBD 1, PSA 9.23, QED 0.49
Compound (SMILES): CN(C)CCOC(=S)[S-].[K+]
InChIKey: NMHBSPSUDFTAHT-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 60.4 nM (pChEMBL 7.21999979019165)
Descriptors: MW 165.28, ALogP 0.78, HBA 3, HBD 1, PSA 12.47, QED 0.49
Compound (SMILES): CN(C)CCOCCOC(=S)[S-].[K+]
InChIKey: LIIWJTHPKCFPDS-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 209.34, ALogP 0.8, HBA 4, HBD 1, PSA 21.7, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)NCCCCOC(=S)[S-].[K+]
InChIKey: CPBNELDTPDSAFX-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 265.4, ALogP 2.52, HBA 4, HBD 2, PSA 47.56, QED 0.46
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCCOC(=S)[S-].[K+]
InChIKey: UCMIGRQJOWRCRA-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 293.45, ALogP 3.3, HBA 4, HBD 2, PSA 47.56, QED 0.43
Compound (SMILES): S=C([S-])OCc1ccccc1.[K+]
InChIKey: NIONVQFBKDTMHR-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 184.29, ALogP 2.42, HBA 2, HBD 1, PSA 9.23, QED 0.56
Compound (SMILES): S=C([S-])OCC(c1ccccc1)c1ccccc1.[K+]
InChIKey: QGXOTXNKZBHCAR-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 274.41, ALogP 4.05, HBA 2, HBD 1, PSA 9.23, QED 0.67
Compound (SMILES): S=C([S-])OCCc1ccccn1.[K+]
InChIKey: BQNGLPMWFRUZBU-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 199.3, ALogP 1.86, HBA 3, HBD 1, PSA 22.12, QED 0.59
Compound (SMILES): S=C([S-])OCC12CC3CC(CC(C3)C1)C2.[K+]
InChIKey: LNVDABQXFDBQMC-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 242.41, ALogP 3.43, HBA 2, HBD 1, PSA 9.23, QED 0.59
Compound (SMILES): S=C([S-])OCCC12CC3CC(CC(C3)C1)C2.[K+]
InChIKey: PBCOCTJODCDUPP-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 256.44, ALogP 3.82, HBA 2, HBD 1, PSA 9.23, QED 0.61
Compound (SMILES): S=C([S-])SCc1ccccc1.[K+]
InChIKey: CFGOTYXJWPVDSC-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 75.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 200.35, ALogP 3.13, HBA 2, HBD 1, PSA 0, QED 0.58
Compound (SMILES): N#CNC(=S)[S-].[K+]
InChIKey: LPNIUJIIVRLXBT-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 73.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 118.19, ALogP 0.27, HBA 2, HBD 2, PSA 35.82, QED 0.21
Compound (SMILES): [18F]c1ccc(-c2nnc(N3CCN4CCC3CC4)o2)cc1
InChIKey: LZNSXAAOXCUXIS-GKTGUEEDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity to nACh alpha4beta2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.33, ALogP 2.16, HBA 5, HBD 0, PSA 45.4, QED 0.85
Compound (SMILES): CCCc1scc(-c2cn[nH]c2)c1CC(NC1=NC(C)(C)Cc2cc(Cl)ccc21)C(=O)O
InChIKey: GZLUSHWHRPZJDJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 471.03, ALogP 5.11, HBA 5, HBD 3, PSA 90.37, QED 0.45
Compound (SMILES): CCCc1scc(-c2cn[nH]c2)c1CC(NC1=NC(C)(C)Cc2cc(Cl)ccc21)c1nccc(=O)[nH]1
InChIKey: VZGLRGZNIAWDHX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 521.09, ALogP 5.48, HBA 6, HBD 3, PSA 98.82, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1ccc(F)cc1C(F)(F)F
InChIKey: XISIJMIPHPQCQQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Fms (unknown origin)
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 492.43, ALogP 6.23, HBA 4, HBD 3, PSA 86.88, QED 0.21
Compound (SMILES): O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1ccccc1
InChIKey: XLSPYLMTRXPYKY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin)
Measurement: IC50 = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 406.45, ALogP 5.07, HBA 4, HBD 3, PSA 86.88, QED 0.36
Compound (SMILES): FC(F)(F)c1onc(-c2ccc(Cl)o2)c1-c1ccccc1
InChIKey: PAJDTRQTUSXNOW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human whole blood assessed as inhibition of LPS-induced plasma PGE2 level by radioimmunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.66, ALogP 5.27, HBA 3, HBD 0, PSA 39.17, QED 0.65
Compound (SMILES): Cc1ccc(-c2noc(C)c2-c2ccccc2)o1
InChIKey: SXNVEZCCWFOWDA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human whole blood assessed as inhibition of LPS-induced plasma PGE2 level by radioimmunoassay
Measurement: IC50 = 68200 nM (pChEMBL 4.170000076293945)
Descriptors: MW 239.27, ALogP 4.22, HBA 3, HBD 0, PSA 39.17, QED 0.67
Compound (SMILES): CC(=O)OCc1onc(-c2ccc(Cl)o2)c1-c1ccccc1
InChIKey: QHXHUHXSKMAPFQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human whole blood assessed as inhibition of LPS-induced plasma PGE2 level by radioimmunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.73, ALogP 4.32, HBA 5, HBD 0, PSA 65.47, QED 0.67
Compound (SMILES): Cc1onc(-c2ccc(Br)o2)c1-c1ccccc1
InChIKey: JHMGVWICIJTVHP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human whole blood assessed as inhibition of LPS-induced plasma PGE2 level by radioimmunoassay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 304.14, ALogP 4.67, HBA 3, HBD 0, PSA 39.17, QED 0.69
Compound (SMILES): FCCn1ccc2ccc(-c3nnc(N4CCN5CCC4CC5)o3)cc21
InChIKey: ZRTUGMRLPXGKGZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-methyllycaconitine from human alpha7 nAChR transfected in human SH-SY5Y cells after 240 mins by liquid scintillation counting analysis
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 355.42, ALogP 2.95, HBA 6, HBD 0, PSA 50.33, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: LYBUYLOGJNQDIK-PXUYJNPLSA-N
Target: GP41 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76270
Assay: Inhibition of HIV1 gp41 NHR assessed as inhibition of 6HB formation by FRET assay
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 4289.67
Compound (SMILES): CNC[C@H]1CCC[C@H]1c1ccc2[nH]cc(C#N)c2c1
InChIKey: PUIPTRFLVUMEKQ-OCCSQVGLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membranes
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 253.35, ALogP 3.14, HBA 2, HBD 2, PSA 51.61, QED 0.88
Compound (SMILES): CNC[C@@H]1CCC[C@H]1c1ccc2[nH]cc(C#N)c2c1
InChIKey: PUIPTRFLVUMEKQ-JSGCOSHPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membranes
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 253.35, ALogP 3.14, HBA 2, HBD 2, PSA 51.61, QED 0.88
Compound (SMILES): O=C(NCCCCCCc1ccccc1)SCc1ccccc1F
InChIKey: UHUVJMZFLFMMLG-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG5
Assay: Inhibition of mouse EL expressed in HEK293 cells using PED-A1 as substrate by spectrophotometry
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 345.48, ALogP 5.57, HBA 2, HBD 1, PSA 29.1, QED 0.6
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)C2
InChIKey: KLJVDMAOKMSBQX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 450.52, ALogP 2.37, HBA 8, HBD 2, PSA 99.69, QED 0.62
Compound (SMILES): Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)c2c(N3CC(F)C3)ncnn12
InChIKey: NXNPDXUSIAPGFQ-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.4, ALogP 3.68, HBA 7, HBD 0, PSA 64.14, QED 0.46
Compound (SMILES): Cn1ncc(-c2nn(C)c3ncnc(N4CCC4)c23)c1-c1ccc(C(F)(F)F)cc1
InChIKey: SHAVEYUXRBIMLA-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Scintillation Proximity Assay: In the present assay, the activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, Arlington Heights, Ill., USA). PDE2A3 protein was obtained from FLAG purification of sf21 insect cells using standard affinity purification procedures for this tag (anti-FLAG M2, Sigma Aldrich, St. Louis, Mo., USA). Briefly, the SPA assays were performed using PDE SPA yttrium silicate beads (Perkin Elmer RPNQ0024; PerkinElmer, Inc., Waltham, Mass., USA) which bind preferentially to the linear nucleotide, GMP, compared to the cyclic nucleotide, cGMP. The, 3H-GMP product was detected using a Wallac MicroBeta scintillation counter. The reaction time was chosen with respect to the amount of time in which 10-20% of substrate was hydrolyzed by the enzyme. The assay was validated using PDE2-selective literature compounds.
Measurement: IC50 = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 413.41, ALogP 3.66, HBA 7, HBD 0, PSA 64.66, QED 0.51
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1ccccc1-2
InChIKey: PJBHWJZJLJZHAY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-fused human recombinant PI3Kdelta expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 312.4, ALogP 3.58, HBA 6, HBD 0, PSA 52.83, QED 0.73
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(CO)ccc1-2
InChIKey: QVQLSVCCQONRIO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-fused human recombinant PI3Kdelta expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 342.42, ALogP 3.08, HBA 7, HBD 1, PSA 73.06, QED 0.79
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C(O)CO)ccc1-2
InChIKey: MLTPTUWQLMSDBQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-fused human recombinant PI3Kdelta expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 372.45, ALogP 2.61, HBA 8, HBD 2, PSA 93.29, QED 0.73