lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)[C@H]1CCCN1CC1CCOCC1
InChIKey: MBNQZQLPCFGXAR-RDOIFFKNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 expressed in HEK293 cells co-transfected with GRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 346.52, ALogP 2.82, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): C[n+]1ccc2c3ccccc3n(CCCCCCCCCn3c4ccccc4c4cc[n+](C)cc43)c2c1.[I-].[I-]
InChIKey: XMKDGHAPOACCAU-UHFFFAOYSA-L
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of dexamethasone-induced human NR1-1a/NR2A receptor-mediated excitotoxicity in (S)-glutamate/glycine-stimulated mouse L12-G10 cells assessed as LDH release after 30 mins
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 490.7, ALogP 6.98, HBA 2, HBD 0, PSA 17.62, QED 0.15
Compound (SMILES): C[n+]1ccc2c3ccccc3n(CCCCCCCCCCCCn3c4ccccc4c4cc[n+](C)cc43)c2c1.[I-].[I-]
InChIKey: PTELGLXYQYQULE-UHFFFAOYSA-L
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of dexamethasone-induced human NR1-1a/NR2B receptor-mediated excitotoxicity in (S)-glutamate/glycine-stimulated mouse L13-E6 cells assessed as LDH release after 30 mins
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 532.78, ALogP 8.15, HBA 2, HBD 0, PSA 17.62, QED 0.11
Compound (SMILES): CN1CCc2c(n(CCCCCCCCCn3c4c(c5ccccc53)CCN(C)C4)c3ccccc23)C1
InChIKey: JADBPNYNHZGHDV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 496.74, ALogP 7, HBA 4, HBD 0, PSA 16.34, QED 0.22
Compound (SMILES): COc1ccc(OC(=O)N[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
InChIKey: XNHMRQTVHXPYQE-XOKHGSTOSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as intracellular calcium stimulation
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 305.42, ALogP 4.24, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: QZKRGSZFPSVKGV-IVNQQCGBSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as intracellular calcium stimulation
Measurement: EC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.53, ALogP 4.72, HBA 1, HBD 2, PSA 41.13, QED 0.77
Compound (SMILES): O=c1ccn2c(-c3ccc(F)cc3F)cccc2c1-c1c(F)cccc1F
InChIKey: FMRNKJBMXLVUBM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 369.32, ALogP 5.19, HBA 2, HBD 0, PSA 21.48, QED 0.45
Compound (SMILES): NC(CO)C(=O)NNCc1ccc(O)c(O)c1O
InChIKey: BNQDCRGUHNALGH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.25, ALogP -1.76, HBA 7, HBD 7, PSA 148.07, QED 0.24
Compound (SMILES): C[C@H](O)C(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: KZMKLVLLHNILJL-REZIECOHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length HDAC6 expressed in HEK293 cells after 15 mins by fluorescence assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 629.76, ALogP 2.31, HBA 6, HBD 5, PSA 160.7, QED 0.2
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: PIMIPFAKNGYRFN-GGDWOXKFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length HDAC6 expressed in HEK293 cells after 15 mins by fluorescence assay
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 599.69, ALogP 2.22, HBA 5, HBD 5, PSA 160.7, QED 0.24
Compound (SMILES): O=C(CCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)NO
InChIKey: DAMGSDKDFKQTGM-GCXHJFECSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length HDAC6 expressed in HEK293 cells after 15 mins by fluorescence assay
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 655.76, ALogP 2.35, HBA 6, HBD 7, PSA 188.52, QED 0.08
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1cccnc1Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1
InChIKey: ZXWBEPIEIMDBRM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LcK
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 475.43, ALogP 6.16, HBA 5, HBD 3, PSA 91.93, QED 0.27
Compound (SMILES): Cc1nnc(-c2ccc(F)c(-c3c(=O)ccn4c(-c5ccc(F)cc5F)cccc34)c2)o1
InChIKey: ZYKJSUCBSIXJDQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK-499 from human ERG in HEK293 cells
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 433.39, ALogP 5.41, HBA 5, HBD 0, PSA 60.4, QED 0.38
Compound (SMILES): O=C([C@H]1C[C@H](Oc2cccc(F)c2)CN1)N1CCCN(C2CCC2)CC1
InChIKey: XAQNCLSQQYEQMI-RBUKOAKNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity at rat H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 361.46, ALogP 2.02, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): O=C([C@H]1C[C@H](Oc2ccc(F)cc2)CN1)N1CCCN(C2CCC2)CC1
InChIKey: RKXDBMQRODRNSK-RBUKOAKNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity at rat H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 361.46, ALogP 2.02, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): O=C([C@H]1C[C@H](Oc2ccc(Cl)cc2)CN1)N1CCCN(C2CCC2)CC1
InChIKey: OQKSKCQEXCCVNW-RBUKOAKNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled dofetilide human ERG
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 377.92, ALogP 2.54, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIKey: ITAOFSSOVNYZCS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes
Measurement: Ki = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 374.39, ALogP 2.96, HBA 7, HBD 1, PSA 107.77, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1
InChIKey: QSWCWEZCOFJLMS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 2495.24 nM (pChEMBL 5.599999904632568)
Descriptors: MW 299.72, ALogP 4.31, HBA 3, HBD 1, PSA 71.82, QED 0.58
Compound (SMILES): O=C([C@H]1C[C@H](Oc2cccc(Cl)c2)CN1)N1CCCN(C2CCC2)CC1
InChIKey: CYVDMGAAGFJWCN-RBUKOAKNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled dofetilide human ERG
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 377.92, ALogP 2.54, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): N#Cc1ccc(O[C@@H]2CN[C@@H](C(=O)N3CCCN(C4CCC4)CC3)C2)cc1
InChIKey: DCLRBWCBZZADCC-VQTJNVASSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled dofetilide human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.48, ALogP 1.75, HBA 5, HBD 1, PSA 68.6, QED 0.88
Compound (SMILES): O=C([C@H]1C[C@H](Oc2ccc(F)cc2)CN1)N1CCCN(C2CCCC2)CC1
InChIKey: NMGQVIBOWRVISE-VQTJNVASSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled dofetilide human ERG
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 375.49, ALogP 2.41, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): N#Cc1ccc(O[C@@H]2CN[C@@H](C(=O)N3CCCN(C4CCCC4)CC3)C2)cc1
InChIKey: DZMJATAIFBTELK-LEWJYISDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled dofetilide human ERG
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 382.51, ALogP 2.14, HBA 5, HBD 1, PSA 68.6, QED 0.86
Compound (SMILES): CC(C)(C)c1ccc(SCCc2c[nH]cn2)cc1
InChIKey: PQPVHIHIJVIEQG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of muscarinic M1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 260.41, ALogP 4.04, HBA 2, HBD 1, PSA 28.68, QED 0.84
Compound (SMILES): CC(=O)N1C[C@@H](Oc2ccc(F)cc2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1
InChIKey: UIGWTXCWWHYDSX-LEWJYISDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled dofetilide human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.5, ALogP 2.28, HBA 4, HBD 0, PSA 53.09, QED 0.77
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(=O)o2)cc1
InChIKey: XLHIYUYCSMZCCC-VMPITWQZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.27, ALogP 2.83, HBA 4, HBD 0, PSA 48.67, QED 0.85
Compound (SMILES): CC(=O)N1C[C@@H](Oc2cccc(F)c2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1
InChIKey: USNNNBJEPXKOFF-LEWJYISDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity at rat H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 403.5, ALogP 2.28, HBA 4, HBD 0, PSA 53.09, QED 0.77
Compound (SMILES): COc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
InChIKey: XNTDNBYHJFCUMA-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 295.39, ALogP 4.24, HBA 4, HBD 1, PSA 39.08, QED 0.76
Compound (SMILES): COc1cc(NCc2ccccc2)c2ncn(Cc3ccccc3)c2c1
InChIKey: LGTPPQUVUKTIPV-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 343.43, ALogP 4.71, HBA 4, HBD 1, PSA 39.08, QED 0.55
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1ccccc1)C2=O
InChIKey: OBFNEZPGJGVGGN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2
Measurement: IC50 = 9590 nM (pChEMBL 5.019999980926514)
Descriptors: MW 479.67, ALogP 7.65, HBA 4, HBD 1, PSA 83.13, QED 0.14
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccccc3)cc(-c3ccccc3)c2)c1CCC(=O)O
InChIKey: SMNCEXHPBATBIT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 by LC/MS method
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 580.72, ALogP 8.46, HBA 4, HBD 2, PSA 93.06, QED 0.11
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccncc3)cc(-c3ccncc3)c2)c1CCC(=O)O
InChIKey: HCBQJHASLYAXLH-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Antagonist activity at FLAG-tagged human BLT1 receptor expressed in HEK293 cells assessed as inhibition of LTB4-stimulated calcium mobilization preincubated for 10 mins before LTB4 challenge
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 582.7, ALogP 7.25, HBA 6, HBD 2, PSA 118.84, QED 0.12
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccccc3)cc(-c3ccccc3)n2)c1CCC(=O)O
InChIKey: IQMZIBZJCFEUSM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 fluorescence method
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 581.71, ALogP 7.86, HBA 5, HBD 2, PSA 105.95, QED 0.12
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccsc3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O
InChIKey: SRPFDFNVILUDAI-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Antagonist activity at FLAG-tagged human BLT1 receptor expressed in HEK293 cells assessed as inhibition of LTB4-stimulated calcium mobilization preincubated for 10 mins before LTB4 challenge
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 630.76, ALogP 8.25, HBA 7, HBD 2, PSA 111.52, QED 0.11
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3cccc(F)c3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O
InChIKey: NMNJWRKGTYNGSA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 fluorescence method
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 642.72, ALogP 8.33, HBA 6, HBD 2, PSA 111.52, QED 0.1
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccc4c(c3)OCO4)cc(-c3ccccc3F)c2)c1CCC(=O)O
InChIKey: WMYNTTGGSSIVHK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 fluorescence method
Measurement: IC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 642.72, ALogP 8.33, HBA 6, HBD 2, PSA 111.52, QED 0.1
Compound (SMILES): O=c1c2ccccc2nc2n1-c1ccccc1/C2=N\O
InChIKey: PMNWPSRSXHKOQI-GHRIWEEISA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding affinity to human partial length TRKA (G475 to G790 residues) expressed in HEK293 cells measured after 1 hr by Kinomescan method
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 263.26, ALogP 1.93, HBA 5, HBD 1, PSA 67.48, QED 0.39
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccccc1c2=O
InChIKey: UXBGZQXHNVNPFT-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 266.23, ALogP 2.07, HBA 4, HBD 0, PSA 51.96, QED 0.49
Compound (SMILES): CCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: BCIWKKMTBRYQJU-INIZCTEOSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquin as substrate preincubated for 10 mins followed by NADPH addition measured after 10 mins
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 322.45, ALogP 4.01, HBA 4, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: MKSPBYRGLCNGRC-OEMOKZHXSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QWJ9
Assay: Inhibition of (bt)-VEGF165 binding to purified recombinant rat NRP1/Fc chimera measured after overnight incubation by ELISA method
Measurement: IC50 = 5860 nM (pChEMBL 5.230000019073486)
Descriptors: MW 840, ALogP -1.25, HBA 10, HBD 11, PSA 318.26, QED 0.04
Compound (SMILES): O=C(O)CNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2
InChIKey: LWURWVOYSYFJSO-UHFFFAOYSA-N
Target: 6,7-dimethyl-8-ribityllumazine synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHE9
Assay: Inhibition of Mycobacterium tuberculosis recombinant lumazine synthase at enzyme-inhibitor complex state after 30 mins by fluorescence assay
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 306.3, ALogP 0.77, HBA 4, HBD 3, PSA 112.57, QED 0.77
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: COFWKVLLSLJLFG-DEPBBLTESA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1 BIR3 domain by fluorescence polarization assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 887.1, ALogP -0.58, HBA 10, HBD 8, PSA 239.28, QED 0.15
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCCn2cc(nn2)[C@H](c2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)CCCCn2cc(nn2)[C@H](c2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: LOBCZCMHPSMTKA-QATSNOBVSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1 BIR3 domain by fluorescence polarization assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 935.15, ALogP 1.5, HBA 14, HBD 6, PSA 242.5, QED 0.15
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCCn2cc(nn2)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)CCCCn2cc(nn2)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: TYNHJKLQRPJVGS-PSHIGVLGSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1 BIR3 domain by fluorescence polarization assay
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 963.2, ALogP 1.89, HBA 14, HBD 6, PSA 242.5, QED 0.13
Compound (SMILES): Cc1cc(C(=O)N[C@@H]2CC(C)(C)Oc3nc(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)cc32)n[nH]1
InChIKey: IDUFEEHNNASCMH-HSZRJFAPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of rat cannabinoid CB1 receptor
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 541.87, ALogP 7.44, HBA 4, HBD 2, PSA 79.9, QED 0.28
Compound (SMILES): NCCc1ccc(S(=O)(=O)F)cc1
InChIKey: MGSKVZWGBWPBTF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 203.24, ALogP 0.85, HBA 3, HBD 1, PSA 60.16, QED 0.74
Compound (SMILES): OC(c1ccc(F)c(Cl)c1)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F
InChIKey: DAXGWLCLIPNRDH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human MDA-kb2 cells transfected with MMTV-LUC assessed as induction of MMTV-LTR/promoter linked LUC gene by luciferase transactivation assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 438.78, ALogP 5.76, HBA 3, HBD 1, PSA 38.05, QED 0.41
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1C[C@@H]2CC[C@H](N3CCCC3)[C@H]1CN2Cc1ccccc1
InChIKey: PTOAIOGDLYUSHV-GVXSCFBNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain membrane
Measurement: Ki = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 472.46, ALogP 4.88, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1C[C@H]2CC[C@@H](N3CCCC3)[C@@H]1CN2Cc1ccccc1
InChIKey: PTOAIOGDLYUSHV-SDUSCBPUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]Cl977 from human kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 472.46, ALogP 4.88, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): OC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)(c1cccc(Cl)c1Cl)C(F)(F)F
InChIKey: SGKVPHOMCZNDPT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human MDA-kb2 cells transfected with MMTV-LUC assessed as induction of MMTV-LTR/promoter linked LUC gene by luciferase transactivation assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 455.24, ALogP 6.27, HBA 3, HBD 1, PSA 38.05, QED 0.37
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1C[C@@H]2CC[C@@H](N3CCCC3)[C@H]1CN2Cc1ccccc1
InChIKey: PTOAIOGDLYUSHV-FTBPSBKWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]Cl977 from human kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 472.46, ALogP 4.88, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1C[C@H]2CC[C@H](N3CCCC3)[C@@H]1CN2Cc1ccccc1
InChIKey: PTOAIOGDLYUSHV-ZODMCCGTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]Cl977 from human kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 472.46, ALogP 4.88, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): COC(=O)N1C[C@@H]2[C@@H](N3CCCC3)CC[C@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: OMVSGZSRXSCVQR-ZYSHUDEJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]Cl977 from human kappa opioid receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 440.37, ALogP 3.44, HBA 4, HBD 0, PSA 53.09, QED 0.72
Compound (SMILES): COC(=O)N1C[C@H]2[C@H](N3CCCC3)CC[C@@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: OMVSGZSRXSCVQR-LZQZEXGQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]Cl977 from human kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 440.37, ALogP 3.44, HBA 4, HBD 0, PSA 53.09, QED 0.72
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4scc(CCNC(C)=O)c4c3)cc12
InChIKey: YZZPRIVCFATWCH-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells by [35S]GTPgamma binding assay
Measurement: EC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 518.68, ALogP 5.65, HBA 5, HBD 2, PSA 76.66, QED 0.22
Compound (SMILES): COC(=O)N1C[C@@H]2[C@H](N3CCCC3)CC[C@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: OMVSGZSRXSCVQR-KFKAGJAMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]Cl977 from human kappa opioid receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 440.37, ALogP 3.44, HBA 4, HBD 0, PSA 53.09, QED 0.72
Compound (SMILES): COC(=O)N1C[C@H]2[C@@H](N3CCCC3)CC[C@@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: OMVSGZSRXSCVQR-MNEFBYGVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]Cl977 from human kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 440.37, ALogP 3.44, HBA 4, HBD 0, PSA 53.09, QED 0.72
Compound (SMILES): CCC(=O)N1C[C@@H]2[C@@H](N3CCCC3)CC[C@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: OVUUJSWTQQWBBJ-FFZOFVMBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]Cl977 from human kappa opioid receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 438.4, ALogP 3.61, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): CCC(=O)N1C[C@H]2[C@H](N3CCCC3)CC[C@@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: OVUUJSWTQQWBBJ-AHRSYUTCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]Cl977 from human kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 438.4, ALogP 3.61, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): CCC(=O)N1C[C@@H]2[C@H](N3CCCC3)CC[C@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: OVUUJSWTQQWBBJ-PWIZWCRZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]Cl977 from human kappa opioid receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 438.4, ALogP 3.61, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): CCC(=O)N1C[C@H]2[C@@H](N3CCCC3)CC[C@@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: OVUUJSWTQQWBBJ-UXPWSPDFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]Cl977 from human kappa opioid receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 438.4, ALogP 3.61, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): C=CCC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4cccc(CCNC(=O)CC=C)c4c3)cc12
InChIKey: OLKIGINISJLZQG-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells by [35S]GTPgamma binding assay
Measurement: EC50 = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 564.73, ALogP 6.7, HBA 4, HBD 2, PSA 76.66, QED 0.11
Compound (SMILES): COC(=O)C(C)c1ccc2cc(OCCCCOc3ccc4cccc(CCNC(C)=O)c4c3)ccc2c1
InChIKey: HKMUTUPQTDJJAR-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells by [35S]GTPgamma binding assay
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 513.63, ALogP 6.19, HBA 5, HBD 1, PSA 73.86, QED 0.18
Compound (SMILES): CCC/N=C1\S/C(=C\c2ccc(OC[C@@H](O)CO)c(Cl)c2)C(=O)N1c1ccccc1C
InChIKey: LPAUOXUZGSBGDU-GMNMEAIESA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human recombinant S1P4 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 1108 nM (pChEMBL 5.960000038146973)
Descriptors: MW 460.98, ALogP 4.27, HBA 6, HBD 2, PSA 82.36, QED 0.57
Compound (SMILES): O=C(CCc1ccc(O)cc1)CC(O)Cc1ccccc1
InChIKey: VCYPQOKOSXRSOW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 ion channel expressed in HEK293 cells assessed as inhibition of AITC-induced calcium influx incubated for 5 mins prior to AITC-induction by fluo-4-AM-based fluorimetry
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 284.36, ALogP 2.89, HBA 3, HBD 2, PSA 57.53, QED 0.82
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4cc(C(C)C(=O)O)ccc4c3)cc12
InChIKey: YHLGAKNTVRCWMS-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells by [35S]GTPgamma binding assay
Measurement: EC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 499.61, ALogP 6.1, HBA 4, HBD 2, PSA 84.86, QED 0.23
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCCOc3ccc(-c4ccc(CO)cc4)cc3)cc12
InChIKey: VDBKGGONHKGNTE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells by [35S]GTPgamma binding assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 483.61, ALogP 5.92, HBA 4, HBD 2, PSA 67.79, QED 0.25
Compound (SMILES): COc1ccc2ccc(=O)oc2c1C(C=O)=C(C)C
InChIKey: PBAZKMWQUBDDLZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 8120 nM (pChEMBL 5.090000152587891)
Descriptors: MW 258.27, ALogP 2.79, HBA 4, HBD 0, PSA 56.51, QED 0.48
Compound (SMILES): Cl.NCCc1cn(CCCCCc2ccccc2)c2ccc(OCCc3ccc(O)cc3)cc12
InChIKey: FQQWZMWEKUBAGE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 442.6, ALogP 5.88, HBA 4, HBD 2, PSA 60.41, QED 0.27
Compound (SMILES): Cl.NC1CCc2c(c3cc(OCCc4ccc(O)cc4)ccc3n2CCCCCc2ccccc2)C1
InChIKey: BTJJEXVAJXBFPA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 468.64, ALogP 6.2, HBA 4, HBD 2, PSA 60.41, QED 0.27
Compound (SMILES): COc1ccc(CCCCCn2cc(CCN)c3cc(OCCc4ccc(O)cc4)ccc32)cc1.Cl
InChIKey: JDVIQOTUUPFXCG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 472.63, ALogP 5.89, HBA 5, HBD 2, PSA 69.64, QED 0.24
Compound (SMILES): CSc1ccc(CCCCCn2cc(CCN)c3cc(OCCc4ccc(O)cc4)ccc32)cc1.Cl
InChIKey: VORPZEJNKVJELB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 488.7, ALogP 6.6, HBA 5, HBD 2, PSA 60.41, QED 0.16
Compound (SMILES): Cl.NCCc1cn(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)c2ccc(OCCc3ccc(O)cc3)cc12
InChIKey: SXYPQRHYUJDSGQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 530.59, ALogP 7.2, HBA 4, HBD 2, PSA 60.41, QED 0.21
Compound (SMILES): COc1ccc(-c2ccc(Cn3cc(CCN)c4cc(OCCc5ccc(O)cc5)ccc43)cc2)cc1.Cl
InChIKey: OPUHSOHNGFOVMG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 492.62, ALogP 6.19, HBA 5, HBD 2, PSA 69.64, QED 0.24
Compound (SMILES): C[C@H](O)C(=O)NC1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: XCFWDLWOCXSJOK-JRTLGTJJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of cannabinoid CB1 receptor
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 505.83, ALogP 6.48, HBA 4, HBD 2, PSA 71.45, QED 0.43
Compound (SMILES): Cl.NCCc1cn(Cc2ccc(-c3ccccc3)cc2)c2ccc(OCCc3ccc(O)cc3)cc12
InChIKey: GUPPMXHUUCGMCH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 462.59, ALogP 6.18, HBA 4, HBD 2, PSA 60.41, QED 0.27
Compound (SMILES): Cl.NCCc1c[nH]c2ccc(OCCc3ccc(O)cc3)cc12
InChIKey: XTGATASWFGEEHE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 296.37, ALogP 3, HBA 3, HBD 3, PSA 71.27, QED 0.65
Compound (SMILES): CSc1ccc(CCCCCn2cc(CCNC(=O)OC(C)(C)C)c3cc(OCCc4ccc(O)cc4)ccc32)cc1
InChIKey: YUDFSLOBZJIACN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 after 30 mins by chemiluminescence ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 588.81, ALogP 8.17, HBA 6, HBD 2, PSA 72.72, QED 0.11
Compound (SMILES): COc1ccc(CCOc2ccc3c(c2)c(CCN)cn3CCCCCc2ccc(SC)cc2)cc1.Cl
InChIKey: FWTCCHHGCSCLLE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 502.72, ALogP 6.91, HBA 5, HBD 1, PSA 49.41, QED 0.15
Compound (SMILES): CC1(C)CC(NC(=O)CC(O)C(F)(F)F)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: ONIULYGRFWGEHO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 573.83, ALogP 7.41, HBA 4, HBD 2, PSA 71.45, QED 0.33
Compound (SMILES): CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
InChIKey: RUVPNJSJTWTANE-LFCBYZEKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 556.2 nM (pChEMBL 6.25)
Descriptors: MW 486.61, ALogP 2.75, HBA 7, HBD 3, PSA 116.59, QED 0.41
Compound (SMILES): COc1ccc(CCCCCn2c3c(c4cc(OCCc5ccc(O)cc5)ccc42)CC(N)CC3)cc1.Cl
InChIKey: BDAWFLTVSMERKP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 498.67, ALogP 6.21, HBA 5, HBD 2, PSA 69.64, QED 0.24
Compound (SMILES): Cl.NC1CCc2c(c3cc(OCCc4ccc(O)cc4)ccc3n2CCCCCc2ccc(C(F)(F)F)cc2)C1
InChIKey: KERRRBYBMZBSQS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 536.64, ALogP 7.22, HBA 4, HBD 2, PSA 60.41, QED 0.21
Compound (SMILES): Cc1cc2c(C(=O)NC[C@H](C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC[C@H](C)c3ccccc3)c(O)c(O)cc2c1O
InChIKey: RAYNZUHYMMLQQA-ZEQRLZLVSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-labeled Bak BH3 peptide from Mcl-1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 700.79, ALogP 7.58, HBA 8, HBD 8, PSA 179.58, QED 0.07
Compound (SMILES): Cl.NC1CCc2c(c3cc(OCCc4ccc(O)cc4)ccc3n2CCCc2ccccc2)C1
InChIKey: BTEKXHXTQRFNMJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 440.59, ALogP 5.42, HBA 4, HBD 2, PSA 60.41, QED 0.38
Compound (SMILES): Cl.NC1CCc2[nH]c3ccc(OCCc4ccc(O)cc4)cc3c2C1
InChIKey: WMJSMAXEKISOHC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 34570 nM (pChEMBL 4.460000038146973)
Descriptors: MW 322.41, ALogP 3.31, HBA 3, HBD 3, PSA 71.27, QED 0.69
Compound (SMILES): COCCc1ccc(O)cc1
InChIKey: FAYGEALAEQKPDI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 after 30 mins by chemiluminescence ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 152.19, ALogP 1.58, HBA 2, HBD 1, PSA 29.46, QED 0.71
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccccc2)C1
InChIKey: SJQXTZQXFXMIQD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.46, ALogP 2.74, HBA 5, HBD 2, PSA 53.06, QED 0.83
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(OCCN3CCOCC3)ccc1C2=O
InChIKey: BCDASHXLAMCATI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human recombinant adenosine A2B receptor expressed in CHO cells using [3H]PSB-603 by functional activity assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 402.45, ALogP 2.65, HBA 7, HBD 1, PSA 90.57, QED 0.55
Compound (SMILES): CN1CCCC(c2nc3ccccc3n2CCOc2ccccc2)C1
InChIKey: LDKQFEPUPKIHCG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of muscarinic M1 receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 335.45, ALogP 3.92, HBA 4, HBD 0, PSA 30.29, QED 0.71
Compound (SMILES): O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCNC2=O)CC1
InChIKey: GEHAEMCVKDPMKO-HXUWFJFHSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tissue plasminogen activator after 5 mins by chromogenic assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 479.99, ALogP 2.03, HBA 5, HBD 2, PSA 107.02, QED 0.68
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](Cc3ccc(C[n+]4ccc5c(c4)[nH]c4ccccc45)cc3)ccc12
InChIKey: PCCMDKOLXSQKHV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 440.55, ALogP 5.63, HBA 0, HBD 2, PSA 39.34, QED 0.33
Compound (SMILES): COc1ccc2[nH]c3c[n+](CCCCC[n+]4ccc5c(c4)[nH]c4ccc(OC)cc45)ccc3c2c1.[Br-].[Br-]
InChIKey: YVHBEBMQSQQOGN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.59, ALogP 5.42, HBA 2, HBD 2, PSA 57.8, QED 0.23
Compound (SMILES): Oc1ccc2[nH]c3c[n+](CCCCC[n+]4ccc5c(c4)[nH]c4ccc(O)cc45)ccc3c2c1.[Br-].[Br-]
InChIKey: CZBRFXOZIFYTAN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 1629 nM (pChEMBL 5.789999961853027)
Descriptors: MW 438.53, ALogP 4.81, HBA 2, HBD 4, PSA 79.8, QED 0.22
Compound (SMILES): COc1ccc(C(=O)NC2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3CCc2ccc(OC)c(OC)c2)cc1
InChIKey: FMTBZLXEDWDMRL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 548.47, ALogP 1.94, HBA 8, HBD 3, PSA 140.75, QED 0.39
Compound (SMILES): COc1ccc(CCn2c3c(c(=O)[nH]c2=O)C(NC(=O)c2cccs2)(C(F)(F)F)C(=O)N3)cc1OC
InChIKey: VSUHIAUOHDAOEY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 524.48, ALogP 2, HBA 8, HBD 3, PSA 131.52, QED 0.43
Compound (SMILES): COc1ccc(CCn2c(N)cc(=O)[nH]c2=S)cc1OC
InChIKey: BKQGOJCZGYSRSN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 307.38, ALogP 1.75, HBA 6, HBD 2, PSA 82.27, QED 0.82
Compound (SMILES): CCCCn1c(N)c(NCC)c(=O)[nH]c1=O
InChIKey: PBVLBCUSOSAXLM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 226.28, ALogP 0.35, HBA 5, HBD 3, PSA 92.91, QED 0.68
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCC[n+]2ccc3c(c2)[nH]c2ccccc23)cc1
InChIKey: VCARLCOXSBWXJS-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 6331 nM (pChEMBL 5.199999809265137)
Descriptors: MW 331.46, ALogP 4.16, HBA 0, HBD 1, PSA 23.55, QED 0.39
Compound (SMILES): CCn1c2ccccc2c2cc[n+](C)cc21.[I-]
InChIKey: CXOKYFSDDOJXHF-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 2567 nM (pChEMBL 5.590000152587891)
Descriptors: MW 211.29, ALogP 2.64, HBA 1, HBD 0, PSA 8.81, QED 0.55
Compound (SMILES): CN1CCC[C@@H](c2nc3ccccc3n2Cc2ccc(F)cc2)C1
InChIKey: AXIFLPLKZRNVDP-MRXNPFEDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of muscarinic M1 receptor
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 323.42, ALogP 4.03, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): c1ccc2c(c1)c1ccncc1n2CCCCCCCCCn1c2ccccc2c2ccncc21
InChIKey: JJAATQLWMKLMJU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.63, ALogP 8.12, HBA 4, HBD 0, PSA 35.64, QED 0.19
Compound (SMILES): C[n+]1ccc2c3ccccc3n(CCCCCn3c4ccccc4c4cc[n+](C)cc43)c2c1.[I-].[I-]
InChIKey: GMAVZFBSPGPMAA-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 434.59, ALogP 5.42, HBA 2, HBD 0, PSA 17.62, QED 0.25
Compound (SMILES): C[n+]1ccc2c3ccccc3n(CCCCCCCCCn3c4ccccc4c4cc[n+](C)cc43)c2c1.[I-].[I-]
InChIKey: XMKDGHAPOACCAU-UHFFFAOYSA-L
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of dexamethasone-induced human NR1-1a/NR2B receptor-mediated excitotoxicity in (S)-glutamate/glycine-stimulated mouse L13-E6 cells assessed as LDH release after 30 mins
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 490.7, ALogP 6.98, HBA 2, HBD 0, PSA 17.62, QED 0.15
Compound (SMILES): C[n+]1ccc2c3ccccc3n(CCCCCCCCCCCCn3c4ccccc4c4cc[n+](C)cc43)c2c1.[I-].[I-]
InChIKey: PTELGLXYQYQULE-UHFFFAOYSA-L
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of dexamethasone-induced human NR1-1a/NR2A receptor-mediated excitotoxicity in (S)-glutamate/glycine-stimulated mouse L12-G10 cells assessed as LDH release after 30 mins
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 532.78, ALogP 8.15, HBA 2, HBD 0, PSA 17.62, QED 0.11
Compound (SMILES): CN1CCc2c(n(CCCCCCCCCn3c4c(c5ccccc53)CCN(C)C4)c3ccccc23)C1
InChIKey: JADBPNYNHZGHDV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 496.74, ALogP 7, HBA 4, HBD 0, PSA 16.34, QED 0.22
Compound (SMILES): C/C(=C/CC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(=O)O
InChIKey: SNZQBBATMLGADX-OYLOMWMRSA-N
Target: Bile acid receptor/Retinoic acid receptor RXR-alpha (PROTEIN COMPLEX), Mus musculus
UniProt: P28700
Assay: Agonist activity at full length mouse FXR/RXRalpha expressed in human HEK293 cells assessed as induction of transcriptional activity after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 468.68, ALogP 6.5, HBA 3, HBD 2, PSA 74.6, QED 0.45
Compound (SMILES): COc1ccc2[nH]c3c[n+](CCCCC[n+]4ccc5c(c4)[nH]c4ccc(OC)cc45)ccc3c2c1.[Br-].[Br-]
InChIKey: YVHBEBMQSQQOGN-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of dexamethasone-induced human NR1-1a/NR2A receptor-mediated excitotoxicity in (S)-glutamate/glycine-stimulated mouse L12-G10 cells assessed as LDH release after 30 mins
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 466.59, ALogP 5.42, HBA 2, HBD 2, PSA 57.8, QED 0.23
Compound (SMILES): Oc1ccc2[nH]c3c[n+](CCCCC[n+]4ccc5c(c4)[nH]c4ccc(O)cc45)ccc3c2c1.[Br-].[Br-]
InChIKey: CZBRFXOZIFYTAN-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of dexamethasone-induced human NR1-1a/NR2A receptor-mediated excitotoxicity in (S)-glutamate/glycine-stimulated mouse L12-G10 cells assessed as LDH release after 30 mins
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 438.53, ALogP 4.81, HBA 2, HBD 4, PSA 79.8, QED 0.22
Compound (SMILES): C[n+]1ccc2c3ccccc3n(CCCCCCCCCn3c4ccccc4c4cc[n+](C)cc43)c2c1.[I-].[I-]
InChIKey: XMKDGHAPOACCAU-UHFFFAOYSA-L
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of dexamethasone-induced human NR1-1a/NR2A receptor-mediated excitotoxicity in (S)-glutamate/glycine-stimulated mouse L12-G10 cells assessed as LDH release after 30 mins
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 490.7, ALogP 6.98, HBA 2, HBD 0, PSA 17.62, QED 0.15
Compound (SMILES): C[n+]1ccc2c3ccccc3n(CCCCCCCCCCCCn3c4ccccc4c4cc[n+](C)cc43)c2c1.[I-].[I-]
InChIKey: PTELGLXYQYQULE-UHFFFAOYSA-L
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Inhibition of dexamethasone-induced human NR1-1a/NR2B receptor-mediated excitotoxicity in (S)-glutamate/glycine-stimulated mouse L13-E6 cells assessed as LDH release after 30 mins
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 532.78, ALogP 8.15, HBA 2, HBD 0, PSA 17.62, QED 0.11