lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1nc2ccccc2c(=O)s1)c1ccc(C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)cc1
InChIKey: LGQDUKMTNABYGE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 519.03, ALogP 4.52, HBA 6, HBD 1, PSA 82.61, QED 0.42
Compound (SMILES): O=C(Nc1nc2ccccc2c(=O)s1)c1ccc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIKey: YLBAKLXUDHUWLV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 519.03, ALogP 4.52, HBA 6, HBD 1, PSA 82.61, QED 0.42
Compound (SMILES): CN(C(=O)CCCc1ccccc1)c1nc2ccccc2c(=O)s1
InChIKey: OJASKMBVLDNDMH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 338.43, ALogP 3.64, HBA 4, HBD 0, PSA 50.27, QED 0.71
Compound (SMILES): O=C(CCc1ccccc1)Nc1nc2ccccc2c(=O)s1
InChIKey: KLNYLDYPZCWDDA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in mitochondria-enriched Sprague-Dawley rat liver fractions using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 310.38, ALogP 3.23, HBA 4, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): COc1cccc(CCC(=O)Nc2nc3ccccc3c(=O)s2)c1
InChIKey: YPRGLOMMHZBVJQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in mitochondria-enriched Sprague-Dawley rat liver fractions using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 340.4, ALogP 3.24, HBA 5, HBD 1, PSA 68.29, QED 0.77
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: 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 = 5.7 nM (pChEMBL 8.239999771118164)
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: 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 = 4.9 nM (pChEMBL 8.3100004196167)
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: 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 = 3.9 nM (pChEMBL 8.40999984741211)
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: 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 = 0.98 nM (pChEMBL 9.010000228881836)
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: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP-14 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
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: 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 = 160 nM (pChEMBL 6.800000190734863)
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: 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 = 3400 nM (pChEMBL 5.46999979019165)
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: 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 = 230 nM (pChEMBL 6.639999866485596)
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: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP-14 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
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: 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 = 10 nM (pChEMBL 8)
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]1O)c1ccc(Oc2ccccc2)cc1
InChIKey: GPFVSBBSRCFVPP-IRXDYDNUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 333.41, ALogP 2.67, HBA 4, HBD 2, PSA 75.63, QED 0.88
Compound (SMILES): O=C(N[C@H]1CCC[C@@H]1S)c1ccc(Oc2ccccc2)cc1
InChIKey: WOUSJKQGCHWOAQ-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 = 28000 nM (pChEMBL 4.550000190734863)
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: 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 = 230 nM (pChEMBL 6.639999866485596)
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: 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 = 50 nM (pChEMBL 7.300000190734863)
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: 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 = 28 nM (pChEMBL 7.550000190734863)
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: 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 = 27 nM (pChEMBL 7.570000171661377)
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: 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 = 1.7 nM (pChEMBL 8.770000457763672)
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: 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 = 2 nM (pChEMBL 8.699999809265137)
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: 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 = 30000 nM (pChEMBL 4.519999980926514)
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: 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 = 4100 nM (pChEMBL 5.389999866485596)
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: 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 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 409.62, ALogP 1.88, HBA 5, HBD 4, PSA 70.23, QED 0.47
Compound (SMILES): CCCCn1cc(-c2ccc3ccccc3c2)c2cccc(OC)c21
InChIKey: MDEZNAJVPGRYNY-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 = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 329.44, ALogP 6.27, HBA 2, HBD 0, PSA 14.16, QED 0.42
Compound (SMILES): CCCCn1cc(-c2cccc3ccccc23)c2cccc(OC)c21
InChIKey: LGIVATMJCZXKMJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Functional Assay: A functional assay screen for the inhibition of adenylate cyclase (AC) activity was chosen as the subsequent assay. This screen would allow us to gain a better understanding of the intrinsic activity of the analogues that displayed moderate to high sub-micromolar affinity for the CBRs. Reaching full-receptor occupancy, which is predicted to produce maximal efficacy, is desirable at 10 μM concentration of all the compounds was used. The non-selective CB1R/CB2R full agonist CP-55,940 was used as a positive control and it produced 45% AC-inhibition at CB1Rs endogenously expressed in Neuro2A cells (FIG. 19A) and 37% AC-inhibition in CHO cell transfected with hCB2 receptors (FIG. 19B). Most compounds tested exhibit AC-inhibition similar to that produced by the full agonist CP-55,940. TV-5-129, TV-6-249, and TV-6-41, however, produce lower AC-inhibition at CB1Rs than the full agonist CP-55,940 with −4, 18, and 16% inhibition, respectively (FIG. 19A). Despite little or no AC-inhibition observed at CB1Rs, these compounds behaved differently at CB2Rs. Specifically, the three compounds in question exhibited AC-inhibition that was in the range of the inhibition seen with CP-55,940 and were shown to inhibit adenylate cyclase with 22.1, 33.2, and 20.8%, respectively (FIG. 19B).
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 329.44, ALogP 6.27, HBA 2, HBD 0, PSA 14.16, QED 0.42
Compound (SMILES): CCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: VCHHHSMPMLNVGS-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 = 12.9 nM (pChEMBL 7.889999866485596)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Competition Receptor Binding Assay: Competition receptor binding was performed as previously described [Shoemaker et al., J. Pharmacol. Exp. Ther., 314:868-75]. Briefly, 50 μg of mouse brain homogenates were incubated for 90 minutes to attain equilibrium binding at room temperature with 0.2 nM [3H]CP-55,940, 5 mM MgCl2, and either increasing cannabinoid concentrations (0.1 nM to 10 μM), 10 Î¼M WIN-55,212-2 (for non-specific binding) or vehicle (for total binding), in triplicate, in a volume of 1 mL of buffer containing 50 mM Tris, 0.05% bovine serum albumin (BSA) and 1% ethanol vehicle. Reactions were terminated by rapid vacuum filtration through Whatman GF/B glass fiber filters, followed by five washes with ice-cold buffer (50 mM Tris, 0.05% BSA). Filters were immediately placed into 7 mL scintillation vials to which 4 mL of ScintiVerse™ BD Cocktail scintillation fluid (Fisher Scientific, Fair Lawn, N.J.) was added. Bound radioactivity was determined after overnight incubation at room temperature and shaking, by liquid scintillation spectrophotometry with an efficiency of 44% (Tri Carb 2100 TR Liquid Scintillation Analyzer, Packard Instrument Company, Meriden, Conn.).
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 343.43, ALogP 5.53, HBA 3, HBD 1, PSA 42.23, QED 0.48
Compound (SMILES): CCCCn1cc(C(=O)Cc2ccc(F)cc2)c2cccc(OC)c21
InChIKey: AVGNUYHZHKVVFB-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 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 339.41, ALogP 5.01, HBA 3, HBD 0, PSA 31.23, QED 0.57
Compound (SMILES): CCCCn1cc(C(=O)c2cccc3ccccc23)c2cccc(OC)c21
InChIKey: VYSXHDSWRSDRDQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated adenylyl cyclase activity after 15 mins by liquid scintillation spectrophotometry
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 357.45, ALogP 5.83, HBA 3, HBD 0, PSA 31.23, QED 0.41
Compound (SMILES): CCCCn1cc(Cc2cccc3ccccc23)c2cccc(OC)c21
InChIKey: KFTDXCOKDRDGNQ-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 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 343.47, ALogP 6.19, HBA 2, HBD 0, PSA 14.16, QED 0.41
Compound (SMILES): CC1(c2cccc(-c3cccnc3)c2)N=C(N)c2ccccc2O1
InChIKey: PTJBVABYDJDHNC-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 = 2800 nM (pChEMBL 5.550000190734863)
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: 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 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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 334.35, ALogP 3.25, HBA 5, HBD 1, PSA 73.39, QED 0.78
Compound (SMILES): CC1(c2cccc(-c3cccnc3)c2)N=C(N)c2c(F)cccc2O1
InChIKey: IOXZOQBTPNNBOY-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 333.37, ALogP 3.86, HBA 4, HBD 1, PSA 60.5, QED 0.77
Compound (SMILES): CC1(c2cccc(-c3cncnc3)c2)N=C(N)c2ccccc2S1
InChIKey: LDYSTRCMWIEPSN-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 332.43, ALogP 3.83, HBA 5, HBD 1, PSA 64.16, QED 0.77
Compound (SMILES): COc1cccc(-c2cccc(C3(C)N=C(N)CCO3)c2)c1
InChIKey: KQMBMKYLPGWKDZ-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 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 296.37, ALogP 3.31, HBA 4, HBD 1, PSA 56.84, QED 0.95
Compound (SMILES): CC1(c2cccc(-c3cccc(Cl)c3)c2)N=C(N)CCO1
InChIKey: DAWFJSNCVYTRMO-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 = 6150 nM (pChEMBL 5.210000038146973)
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 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 = 1000 nM (pChEMBL 6)
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 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 = 630 nM (pChEMBL 6.199999809265137)
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 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 = 3200 nM (pChEMBL 5.5)
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 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 = 2000 nM (pChEMBL 5.699999809265137)
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 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 = 2000 nM (pChEMBL 5.699999809265137)
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 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 = 630 nM (pChEMBL 6.199999809265137)
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 BACE1-mediated soluble APPbeta release in human SH-SY5Y cells after 16 hrs
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 396.45, ALogP 3.13, HBA 7, HBD 1, PSA 91.21, QED 0.57
Compound (SMILES): C[C@]1(c2cccc(-c3cncc(F)c3)c2)N=C(N)[C@@H]2CCCCN21
InChIKey: LXQPUHUACOXCSI-HKUYNNGSSA-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 324.4, ALogP 3.29, HBA 4, HBD 1, PSA 54.51, QED 0.92
Compound (SMILES): C[C@]1(c2cccc(-c3cncc(F)c3)c2)N=C(N)[C@H]2CCCCN21
InChIKey: LXQPUHUACOXCSI-MJGOQNOKSA-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 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 324.4, ALogP 3.29, HBA 4, HBD 1, PSA 54.51, QED 0.92
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 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 = 7900 nM (pChEMBL 5.099999904632568)
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 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 = 790 nM (pChEMBL 6.099999904632568)
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 BACE1-mediated soluble APPbeta release in human SH-SY5Y cells after 16 hrs
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 361.47, ALogP 4.06, HBA 5, HBD 1, PSA 60.5, QED 0.76
Compound (SMILES): COc1cccc(-c2cccc(C3(C)N=C(N)CN3C(C)=O)c2)c1
InChIKey: SQWQHNDHYHUWMQ-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 323.4, ALogP 2.75, HBA 4, HBD 1, PSA 67.92, QED 0.94
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 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 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 344.42, ALogP 3.55, HBA 5, HBD 1, PSA 73.39, QED 0.79
Compound (SMILES): CC1(c2cccc(-c3cncnc3)c2)N=C(N)c2ccccc2O1
InChIKey: UDZOLWLMXRBGHJ-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 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 316.36, ALogP 3.11, HBA 5, HBD 1, PSA 73.39, QED 0.79
Compound (SMILES): COc1ccc(NC2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccccc3Cl)S2)c(OC)c1
InChIKey: SEKDBIXGZVAYFP-OYKKKHCWSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins by spectrophotometric analysis
Measurement: IC50 = 34120 nM (pChEMBL 4.46999979019165)
Descriptors: MW 517.01, ALogP 6.29, HBA 7, HBD 1, PSA 77.74, QED 0.3
Compound (SMILES): COc1ccc(NC2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3Cl)S2)c(OC)c1
InChIKey: JMJAIJQMLVWECY-MSXFZWOLSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins by spectrophotometric analysis
Measurement: IC50 = 81680 nM (pChEMBL 4.090000152587891)
Descriptors: MW 551.46, ALogP 6.95, HBA 7, HBD 1, PSA 77.74, QED 0.26
Compound (SMILES): CCOc1ccc2[nH]nc(-c3ccc(NC(C)=O)cc3)c2c1
InChIKey: LXGHIBLIRSFIIW-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 = 438 nM (pChEMBL 6.360000133514404)
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: 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 = 79.5 nM (pChEMBL 7.099999904632568)
Descriptors: MW 295.34, ALogP 3.59, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): CCOc1ccc2[nH]nc(-c3cccc(C(N)=O)c3)c2c1
InChIKey: GGWPAZYQWVWDSD-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 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 281.32, ALogP 2.73, HBA 3, HBD 2, PSA 81, QED 0.77
Compound (SMILES): CCOc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1
InChIKey: XJNGZIGUKNHSJB-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 = 150 nM (pChEMBL 6.820000171661377)
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: 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 = 175 nM (pChEMBL 6.760000228881836)
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: 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 = 43 nM (pChEMBL 7.369999885559082)
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: 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 = 1030 nM (pChEMBL 5.989999771118164)
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: 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 = 141 nM (pChEMBL 6.849999904632568)
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: 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 = 93.7 nM (pChEMBL 7.03000020980835)
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: 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 = 43.5 nM (pChEMBL 7.360000133514404)
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: 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 = 441 nM (pChEMBL 6.360000133514404)
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: 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 = 118 nM (pChEMBL 6.929999828338623)
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: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of FLAG-tagged MPS1 phosphorylation in human RERF-LC-AI Tet-off cells after 3 hrs
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
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: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of FLAG-tagged MPS1 phosphorylation in human RERF-LC-AI Tet-off cells after 3 hrs
Measurement: IC50 = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 428.54, ALogP 5.33, HBA 5, HBD 3, PSA 87.63, QED 0.4
Compound (SMILES): CC(C(=O)NCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccc(OCCCO[N+](=O)[O-])cc2)c(F)c1
InChIKey: PDRCRSNEMYGWMI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 340.9 nM (pChEMBL 6.46999979019165)
Descriptors: MW 586.66, ALogP 6.23, HBA 7, HBD 2, PSA 115.62, QED 0.11
Compound (SMILES): CC(C(=O)NCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccc(OCCCCO[N+](=O)[O-])cc2)c(F)c1
InChIKey: IEFWFBOBLBKOIT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 1345.4 nM (pChEMBL 5.869999885559082)
Descriptors: MW 600.69, ALogP 6.62, HBA 7, HBD 2, PSA 115.62, QED 0.09
Compound (SMILES): CC(C(=O)NCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccc(OCCCCCCO[N+](=O)[O-])cc2)c(F)c1
InChIKey: FBWXOUBMHZMKRS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 4309.5 nM (pChEMBL 5.369999885559082)
Descriptors: MW 628.74, ALogP 7.4, HBA 7, HBD 2, PSA 115.62, QED 0.08
Compound (SMILES): CC(C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccc(OCCO[N+](=O)[O-])cc2)c(F)c1
InChIKey: JFDHFBUOFZFAPW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 112.4 nM (pChEMBL 6.949999809265137)
Descriptors: MW 586.66, ALogP 6.23, HBA 7, HBD 2, PSA 115.62, QED 0.11
Compound (SMILES): CC(C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccc(OCCCO[N+](=O)[O-])cc2)c(F)c1
InChIKey: RKVRONUETMYAFM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 188.6 nM (pChEMBL 6.71999979019165)
Descriptors: MW 600.69, ALogP 6.62, HBA 7, HBD 2, PSA 115.62, QED 0.09
Compound (SMILES): CC(C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccc(OCCCCO[N+](=O)[O-])cc2)c(F)c1
InChIKey: MKEUKPOLBUSZTI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 356.5 nM (pChEMBL 6.449999809265137)
Descriptors: MW 614.72, ALogP 7.01, HBA 7, HBD 2, PSA 115.62, QED 0.08
Compound (SMILES): CC(C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccc(OCCCCCCO[N+](=O)[O-])cc2)c(F)c1
InChIKey: WHKJEXOECXIDBC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 1010.8 nM (pChEMBL 6)
Descriptors: MW 642.77, ALogP 7.79, HBA 7, HBD 2, PSA 115.62, QED 0.07
Compound (SMILES): CC(C(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccc(OCCO[N+](=O)[O-])cc2)c(F)c1
InChIKey: PDRXQFWLPWJYCL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 227.3 nM (pChEMBL 6.639999866485596)
Descriptors: MW 600.69, ALogP 6.62, HBA 7, HBD 2, PSA 115.62, QED 0.09
Compound (SMILES): CC(C(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccc(OCCCO[N+](=O)[O-])cc2)c(F)c1
InChIKey: HGRAQIZTJBXKFK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 261.2 nM (pChEMBL 6.579999923706055)
Descriptors: MW 614.72, ALogP 7.01, HBA 7, HBD 2, PSA 115.62, QED 0.08
Compound (SMILES): CC(C(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccc(OCCCCO[N+](=O)[O-])cc2)c(F)c1
InChIKey: IDYOZSGAARAUPI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 641.2 nM (pChEMBL 6.190000057220459)
Descriptors: MW 628.74, ALogP 7.4, HBA 7, HBD 2, PSA 115.62, QED 0.08
Compound (SMILES): CC(C(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccc(OCCCCCCO[N+](=O)[O-])cc2)c(F)c1
InChIKey: VPSJQWYDLMDCOQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 1456.4 nM (pChEMBL 5.840000152587891)
Descriptors: MW 656.8, ALogP 8.18, HBA 7, HBD 2, PSA 115.62, QED 0.06
Compound (SMILES): CC(C(=O)NCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccccc2)c(F)c1
InChIKey: PEMHNFONPRXBLD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 714.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 467.59, ALogP 6.25, HBA 3, HBD 2, PSA 54.02, QED 0.32
Compound (SMILES): CC(C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccccc2)c(F)c1
InChIKey: PQPUUCJLTFZTCY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 344.8 nM (pChEMBL 6.460000038146973)
Descriptors: MW 481.62, ALogP 6.64, HBA 3, HBD 2, PSA 54.02, QED 0.28
Compound (SMILES): CC(C(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccccc2)c(F)c1
InChIKey: DMDNXXVGDPOBEA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 193.1 nM (pChEMBL 6.710000038146973)
Descriptors: MW 495.64, ALogP 7.03, HBA 3, HBD 2, PSA 54.02, QED 0.25
Compound (SMILES): CC(C(=O)NCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccc(OCCO[N+](=O)[O-])cc2)c(F)c1
InChIKey: YAJBEERVPURFIL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 182.7 nM (pChEMBL 6.739999771118164)
Descriptors: MW 572.64, ALogP 5.84, HBA 7, HBD 2, PSA 115.62, QED 0.12
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), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
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), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
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), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
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), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 by scintillation proximity assay
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), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 619.79, ALogP 3.04, HBA 7, HBD 2, PSA 132.18, QED 0.51
Compound (SMILES): O=C1/C(=C/c2cccc3ccccc23)CN(C(=O)[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2cc(Cl)ccc23)C/C1=C\c1cccc2ccccc12
InChIKey: ACEKJSVJSPWCFJ-QEJYEJBOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 664.21, ALogP 7.86, HBA 4, HBD 1, PSA 69.72, QED 0.2
Compound (SMILES): O=C1/C(=C/c2ccccc2)CN(C(=O)[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2cc(Cl)ccc23)C/C1=C\c1ccccc1
InChIKey: ZUPYZAOBFKGYOS-KQARPPIHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 15720 nM (pChEMBL 4.800000190734863)
Descriptors: MW 564.09, ALogP 5.55, HBA 4, HBD 1, PSA 69.72, QED 0.42
Compound (SMILES): Cc1ccccc1/C=C1\CN(C(=O)[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2cc(Cl)ccc23)C/C(=C\c2ccccc2C)C1=O
InChIKey: LJWWVVOSSRGRSB-HUPMBETNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 592.14, ALogP 6.17, HBA 4, HBD 1, PSA 69.72, QED 0.37
Compound (SMILES): COc1ccccc1/C=C1\CN(C(=O)[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2cc(Cl)ccc23)C/C(=C\c2ccccc2OC)C1=O
InChIKey: PCOKXHPOHHOXLN-PFIPDXTLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 14520 nM (pChEMBL 4.840000152587891)
Descriptors: MW 624.14, ALogP 5.57, HBA 6, HBD 1, PSA 88.18, QED 0.37
Compound (SMILES): O=C1/C(=C/c2ccccc2Cl)CN(C(=O)[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2cc(Cl)ccc23)C/C1=C\c1ccccc1Cl
InChIKey: IEZUYXINOLBVPZ-WFUNVFJHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 632.98, ALogP 6.86, HBA 4, HBD 1, PSA 69.72, QED 0.32
Compound (SMILES): O=C1/C(=C/c2ccccc2F)CN(C(=O)[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2cc(Cl)ccc23)C/C1=C\c1ccccc1F
InChIKey: DHHBSXMJIWJCNZ-WFUNVFJHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 29510 nM (pChEMBL 4.53000020980835)
Descriptors: MW 600.07, ALogP 5.83, HBA 4, HBD 1, PSA 69.72, QED 0.38