lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1
InChIKey: GQLKTRKRMSMQCE-GKRYNVPLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 560.13, ALogP 6.43, HBA 3, HBD 1, PSA 52.65, QED 0.44
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@H]2CN(C(C)(C)C)C[C@@H]2c2ccc(F)cc2F)CC1
InChIKey: GQLKTRKRMSMQCE-XQFUHLNNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 560.13, ALogP 6.43, HBA 3, HBD 1, PSA 52.65, QED 0.44
Compound (SMILES): CC(C)(C)CNC(=O)c1ccc(Br)c(S(=O)(=O)N2CCCC2)c1
InChIKey: HJARVWCLZYYCQW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 403.34, ALogP 3.01, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): CC(C)(C)CNC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: CZZQQVWVTMPPSZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 419.34, ALogP 2.25, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): CC(C)CNC(=O)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: STUQQHTXKWKKML-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 403.34, ALogP 3.01, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C2=C(C(=O)O)CCN(Cc3ccccc3)C2)c1
InChIKey: RYWMZXARDFYYQX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity at human PPARalpha by fluorescence polarization
Measurement: IC50 > 27500 nM (pChEMBL 4.560999870300293)
Descriptors: MW 494.59, ALogP 6.02, HBA 5, HBD 1, PSA 75.8, QED 0.31
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC2=C(C(=O)O)CCN(C(=O)OCC(C)C)C2)cc1
InChIKey: KFTRRHRBOGHGRG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 cells assessed as luciferase activity by GAL4 transactivation assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 532.64, ALogP 6.08, HBA 6, HBD 1, PSA 102.1, QED 0.32
Compound (SMILES): N#CCN(CC(=O)N1CCCC(c2ccccc2)C1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: PZHLUEBYOAPSNB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 485.46, ALogP 5.19, HBA 4, HBD 0, PSA 50.58, QED 0.51
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3Cl)ccc2Cl)c1
InChIKey: MZVNNERAAYHFPD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 526.79, ALogP 4.98, HBA 6, HBD 2, PSA 131.51, QED 0.45
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(Cl)cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3Cl)c2)c1
InChIKey: GYBNBRVJAPRVLI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay
Measurement: IC50 = 3.48 nM (pChEMBL 8.460000038146973)
Descriptors: MW 526.79, ALogP 4.98, HBA 6, HBD 2, PSA 131.51, QED 0.45
Compound (SMILES): CNCc1cnc(C)cc1Oc1ccc(Cl)cc1Br
InChIKey: NMHWBLJSIIETCI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human recombinant NA transporter expressed in HEK293 cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 341.64, ALogP 4.32, HBA 3, HBD 1, PSA 34.15, QED 0.9
Compound (SMILES): Cc1cc(Oc2ccc(Cl)cc2C)c(CN(C)C)cn1
InChIKey: CTPBZYGSXVZQMN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human recombinant NA transporter expressed in HEK293 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 290.79, ALogP 4.21, HBA 3, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): CNCc1cnccc1Oc1ccc(Cl)cc1Br
InChIKey: XWGDWRZGNMYDDL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human recombinant NA transporter expressed in HEK293 cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 327.61, ALogP 4.01, HBA 3, HBD 1, PSA 34.15, QED 0.92
Compound (SMILES): CN(C)Cc1cnccc1Oc1ccc(Cl)cc1Br
InChIKey: OZGYIQFKTKLWDA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human recombinant NA transporter expressed in HEK293 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 341.64, ALogP 4.35, HBA 3, HBD 0, PSA 25.36, QED 0.83
Compound (SMILES): CNCc1cnc(C)cc1Oc1ccc(Cl)cc1C
InChIKey: FCUSICKWCXJXBW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human recombinant NA transporter expressed in HEK293 cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 276.77, ALogP 3.86, HBA 3, HBD 1, PSA 34.15, QED 0.92
Compound (SMILES): CS(=O)(=O)Nc1c(Cl)ccc2c1CCCC2c1ncc[nH]1
InChIKey: IWGVFEQPKZLBMA-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human cloned adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.82, ALogP 2.9, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): c1cc(-c2ccn[nH]2)c2c(c1)C(c1ncc[nH]1)CC2
InChIKey: VFOKHHLQWNICHU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human cloned adrenergic alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 250.31, ALogP 2.88, HBA 2, HBD 2, PSA 57.36, QED 0.73
Compound (SMILES): COc1c(C)ccc2c1CCC2c1ncc[nH]1
InChIKey: DHMOWBLMIPAURS-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human cloned adrenergic alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.29, ALogP 2.8, HBA 2, HBD 1, PSA 37.91, QED 0.86
Compound (SMILES): COc1c(Cl)ccc2c1CCC2c1ncc[nH]1
InChIKey: WOZZEGNZSHRTMV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human cloned adrenergic alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.71, ALogP 3.15, HBA 2, HBD 1, PSA 37.91, QED 0.89
Compound (SMILES): Cc1ccc2c(c1NS(C)(=O)=O)CCC2c1ncc[nH]1
InChIKey: JYPNWJCGFRQDFP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human cloned adrenergic alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.38, ALogP 2.17, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): Nc1nc(-c2ccco2)c2nc[nH]c2n1
InChIKey: JZSMPSCWNAYWOI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 4951 nM (pChEMBL 5.300000190734863)
Descriptors: MW 201.19, ALogP 1.2, HBA 5, HBD 2, PSA 93.62, QED 0.62
Compound (SMILES): Nc1nc(-c2ncc[nH]2)c2cnn(Cc3ccccc3F)c2n1
InChIKey: DCRYBLZMIAJHMU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 309.31, ALogP 1.99, HBA 6, HBD 2, PSA 98.3, QED 0.6
Compound (SMILES): Cn1ccnc1-c1nc(N)nc2c1cnn2Cc1ccccc1F
InChIKey: KYXOBFWXGDFNOK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 6219 nM (pChEMBL 5.210000038146973)
Descriptors: MW 323.34, ALogP 2, HBA 7, HBD 1, PSA 87.44, QED 0.62
Compound (SMILES): N[C@@H]1C[C@H]1c1ccc(Br)cc1
InChIKey: XRLLHILOPOQXRW-DTWKUNHWSA-N
Target: Lysine-specific histone demethylase 1B (SINGLE PROTEIN), Mus musculus
UniProt: Q8CIG3
Assay: Inhibition of mouse recombinant LSD2 expressed in Escherichia coli using Lys4 dimethylated histone H3 peptide assessed as inhibition constant by peroxidase-coupled assay
Measurement: Ki = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 212.09, ALogP 2.26, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): Clc1nc(-c2cccs2)c2sccc2n1
InChIKey: GFDPXLUZWJSHBL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 2041 nM (pChEMBL 5.690000057220459)
Descriptors: MW 252.75, ALogP 4.07, HBA 4, HBD 0, PSA 25.78, QED 0.61
Compound (SMILES): CCc1nc(-c2cccs2)c2sccc2n1
InChIKey: HTDFKCHXFHIXPU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 1466 nM (pChEMBL 5.829999923706055)
Descriptors: MW 246.36, ALogP 3.98, HBA 4, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(-c4cccc(CN(C)C)c4)cc23)ccc2[nH]ccc12
InChIKey: CSCOHEYTBLBQMG-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 437.57, ALogP 6.43, HBA 5, HBD 2, PSA 67.74, QED 0.33
Compound (SMILES): Cc1cc(Cl)ccc1Oc1ccncc1CN(C)C
InChIKey: GBSPTFCPJIXLFF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human recombinant NA transporter expressed in HEK293 cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 276.77, ALogP 3.9, HBA 3, HBD 0, PSA 25.36, QED 0.85
Compound (SMILES): CCc1cc(Cl)ccc1Oc1cc(C)ncc1CN(C)C
InChIKey: TWSKMFBDRRENNV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]Citalopram uptake in human 5HTT transfected HEK293 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 304.82, ALogP 4.46, HBA 3, HBD 0, PSA 25.36, QED 0.82
Compound (SMILES): CNCc1cnccc1Oc1ccc(Cl)cc1C
InChIKey: IGNDYXSKELQDJB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human recombinant NA transporter expressed in HEK293 cells
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 262.74, ALogP 3.56, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): CCc1cc(Cl)ccc1Oc1cc(C)ncc1CNC
InChIKey: JEYCKWDBZTXTRQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]Nisoxetine uptake in human noradrenaline transporter transfected HEK293 cells
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 290.79, ALogP 4.12, HBA 3, HBD 1, PSA 34.15, QED 0.9
Compound (SMILES): CCc1cc(Cl)ccc1Oc1ccncc1CN(C)C
InChIKey: HNYCNSONMUNSQM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human recombinant NA transporter expressed in HEK293 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 290.79, ALogP 4.15, HBA 3, HBD 0, PSA 25.36, QED 0.83
Compound (SMILES): CNC(=O)c1cccc2c1CCC2c1ncc[nH]1
InChIKey: SIMGMPZLDHYMNW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human cloned adrenergic alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 241.29, ALogP 1.85, HBA 2, HBD 2, PSA 57.78, QED 0.84
Compound (SMILES): COc1cccc2c1CCC2c1ncc[nH]1
InChIKey: IEVQENKCCRQYBX-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human cloned adrenergic alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 214.27, ALogP 2.5, HBA 2, HBD 1, PSA 37.91, QED 0.83
Compound (SMILES): CS(=O)(=O)Nc1cccc2c1CCCC2c1ncc[nH]1
InChIKey: KATMPNHRKCPFCF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha-1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 291.38, ALogP 2.25, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): Nc1nc(-c2cc[nH]n2)c2cnn(Cc3ccccc3F)c2n1
InChIKey: VCYLLZQKLGQTQI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 1642 nM (pChEMBL 5.789999961853027)
Descriptors: MW 309.31, ALogP 1.99, HBA 6, HBD 2, PSA 98.3, QED 0.6
Compound (SMILES): Nc1nc(-c2nccs2)c2cnn(Cc3ccccc3F)c2n1
InChIKey: QHLHZLPICFOIQN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 326.36, ALogP 2.72, HBA 7, HBD 1, PSA 82.51, QED 0.63
Compound (SMILES): Nc1nc(-n2ccnn2)c2cnn(Cc3ccccc3F)c2n1
InChIKey: VAMXZDFNYOJPGF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 1993 nM (pChEMBL 5.699999809265137)
Descriptors: MW 310.3, ALogP 1.18, HBA 8, HBD 1, PSA 100.33, QED 0.61
Compound (SMILES): Nc1nc(-c2ccccn2)c2cnn(Cc3ccccc3F)c2n1
InChIKey: LOJKDRXNZHPENN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 320.33, ALogP 2.66, HBA 6, HBD 1, PSA 82.51, QED 0.63
Compound (SMILES): N[C@H]1C[C@@H]1c1ccccc1
InChIKey: AELCINSCMGFISI-BDAKNGLRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of GST-tagged LSD1 (2 to 852 residues) (unknown origin) expressed in baculovirus infected sf9 cells preincubated for 15 mins followed by H3K4me2 substrate addition measured after 60 mins by amplex red reagent based HRP enzyme coupled fluorescence assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 133.19, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): CN(C)Cc1cccc(-c2cc3c(Nc4ccc5[nH]ccc5c4)c(C#N)cnc3s2)c1
InChIKey: FUOBGQKXJPZPSV-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 423.55, ALogP 6.12, HBA 5, HBD 2, PSA 67.74, QED 0.36
Compound (SMILES): CN1CCN(Cc2cccc(-c3cc4c(Nc5ccc6[nH]ccc6c5)c(C#N)cnc4s3)c2)CC1
InChIKey: UZHOUJWDVUELSD-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 478.63, ALogP 5.81, HBA 6, HBD 2, PSA 70.98, QED 0.33
Compound (SMILES): COc1cc(OC)c(NC(=O)Nc2cc(C)on2)cc1Cl
InChIKey: CEIIEALEIHQDBX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in rat GH4C1 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 311.73, ALogP 3.3, HBA 5, HBD 2, PSA 85.62, QED 0.9
Compound (SMILES): CCc1cc(Cl)ccc1Oc1ccncc1CNC
InChIKey: YEIRDCHLYKWPAP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human recombinant NA transporter expressed in HEK293 cells
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 276.77, ALogP 3.81, HBA 3, HBD 1, PSA 34.15, QED 0.9
Compound (SMILES): COc1cc(Cl)ccc1Oc1ccncc1CN(C)C
InChIKey: AQIDZODGJIWGLO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human recombinant NA transporter expressed in HEK293 cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 292.77, ALogP 3.6, HBA 4, HBD 0, PSA 34.59, QED 0.84
Compound (SMILES): CNCc1cnc(C)cc1Oc1ccc(Cl)cc1OC
InChIKey: DLQIUZVQSULILG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human recombinant NA transporter expressed in HEK293 cells
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 292.77, ALogP 3.56, HBA 4, HBD 1, PSA 43.38, QED 0.91
Compound (SMILES): COc1cc(Cl)ccc1Oc1cc(C)ncc1CN(C)C
InChIKey: YQRYFSQPEXVGIK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human recombinant NA transporter expressed in HEK293 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 306.79, ALogP 3.91, HBA 4, HBD 0, PSA 34.59, QED 0.84
Compound (SMILES): Cc1ccc2c(NNC(=O)c3ccccc3O)c3ccccc3nc2c1C
InChIKey: ZJTYPGUYLZBCCX-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 by FRET assay
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 357.41, ALogP 4.47, HBA 4, HBD 3, PSA 74.25, QED 0.37
Compound (SMILES): Clc1ccc2c(c1-c1cn[nH]c1)CCC2c1ncc[nH]1
InChIKey: JMAPPYYTLHLIJH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human cloned adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.75, ALogP 3.53, HBA 2, HBD 2, PSA 57.36, QED 0.76
Compound (SMILES): Cc1cccc(C(=O)NNc2c3ccccc3nc3c(C)c(C)ccc23)c1
InChIKey: OJUUVRQHCLTVOX-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 by FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 355.44, ALogP 5.07, HBA 3, HBD 2, PSA 54.02, QED 0.4
Compound (SMILES): CS(=O)(=O)Nc1cccc2c1CCC2c1ncc[nH]1
InChIKey: QAFWYWHBAHTELS-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human cloned adrenergic alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.35, ALogP 1.86, HBA 3, HBD 2, PSA 74.85, QED 0.9
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1CCC2c1ncc[nH]1
InChIKey: VHKRHCDBRNOWND-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human cloned adrenergic alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.38, ALogP 2.25, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): CCCS(=O)(=O)Nc1cccc2c1CCC2c1ncc[nH]1
InChIKey: OMYKQBBXHBDIND-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human cloned adrenergic alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.4, ALogP 2.64, HBA 3, HBD 2, PSA 74.85, QED 0.89
Compound (SMILES): Nc1nc(-c2cccs2)c2cnn(Cc3ccccc3F)c2n1
InChIKey: BTNSODUMYOQWPY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 325.37, ALogP 3.32, HBA 6, HBD 1, PSA 69.62, QED 0.63
Compound (SMILES): C=CCN(CC=C)C(=O)[C@@]1(c2ccc3c(c2)CCO3)C[C@H]1CN
InChIKey: ACZMLOPMXAUHFP-QFBILLFUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 312.41, ALogP 2.04, HBA 3, HBD 1, PSA 55.56, QED 0.78
Compound (SMILES): c1ccc2c(c1)CCCC2c1ncc[nH]1
InChIKey: BLXFHJKHZWXNDP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human cloned adrenergic alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 198.27, ALogP 2.88, HBA 1, HBD 1, PSA 28.68, QED 0.75
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3ccc(C(F)(F)F)cc3)c2n1
InChIKey: IQLFDFPOVXRQQK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 359.31, ALogP 3.74, HBA 6, HBD 1, PSA 82.76, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(Cn2ncc3c(-c4ccco4)nc(N)nc32)cc1
InChIKey: RQORBWBTJGJMAQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 1126 nM (pChEMBL 5.949999809265137)
Descriptors: MW 369.41, ALogP 2.12, HBA 8, HBD 1, PSA 116.9, QED 0.59
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3c(F)cccc3F)c2n1
InChIKey: SWAOAHRULUIAGE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 327.29, ALogP 3, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): CN(C)Cc1ccc(-c2cc3c(Nc4ccc5[nH]ccc5c4)c(C#N)cnc3s2)cc1
InChIKey: NOYZSLBPRMUTQD-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 423.55, ALogP 6.12, HBA 5, HBD 2, PSA 67.74, QED 0.36
Compound (SMILES): CC(C)(C)c1nc2cc(S(=O)(=O)CCCC(F)(F)F)ccc2n1CC1CCOCC1
InChIKey: GNCYNJOQKXCFFG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 446.54, ALogP 4.88, HBA 5, HBD 0, PSA 61.19, QED 0.63
Compound (SMILES): N#Cc1cnc2sc(-c3ccc(CN4CCOCC4)cc3)cc2c1Nc1ccc2[nH]ccc2c1
InChIKey: XQSBXCQXEDPKOW-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 465.58, ALogP 5.89, HBA 6, HBD 2, PSA 76.97, QED 0.34
Compound (SMILES): CN1CCN(Cc2ccc(-c3cc4c(Nc5ccc6[nH]ccc6c5)c(C#N)cnc4s3)cc2)CC1
InChIKey: OPMCPILSGDNUOY-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 478.63, ALogP 5.81, HBA 6, HBD 2, PSA 70.98, QED 0.33
Compound (SMILES): CNCc1cnccc1Oc1ccc(Cl)cc1OC
InChIKey: BDGQOYDELXXRKV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human recombinant NA transporter expressed in HEK293 cells
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 278.74, ALogP 3.26, HBA 4, HBD 1, PSA 43.38, QED 0.91
Compound (SMILES): CC(=O)N1CCC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)CC1
InChIKey: UKGCAEYEQULSSN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS mediated phosphorylation using SYEGNSYTFIDPTQ as substrate after 80 mins by fluorescence polarization
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 417.51, ALogP 4.22, HBA 4, HBD 2, PSA 101.88, QED 0.78
Compound (SMILES): CNCc1cc(C(=O)N(C)C)ccc1Oc1ccc(Cl)cc1OC
InChIKey: YJNSSHGTSILZGM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NA transporter expressed in HEK293 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 348.83, ALogP 3.56, HBA 4, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): COc1cc(N2CCOCC2)ccc1NC(=O)c1cccc(-c2ccn[nH]2)n1
InChIKey: RAFFLDOJXQAJPF-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of wild-type human partial length IRAK1 (R194 to S712 residues) expressed in mammalian expression system by Kinomescan method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 379.42, ALogP 2.57, HBA 6, HBD 2, PSA 92.37, QED 0.71
Compound (SMILES): CCOc1ccccc1C[C@H](c1ccccc1)N1CCNCC1
InChIKey: CVFBVSUFNWOPLD-LJQANCHMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 310.44, ALogP 3.27, HBA 3, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): Clc1ccc2c(c1-c1ccn[nH]1)CCC2c1ncc[nH]1
InChIKey: QFWHXAUYMHHEEF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human cloned adrenergic alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.75, ALogP 3.53, HBA 2, HBD 2, PSA 57.36, QED 0.76
Compound (SMILES): Cc1c(OCC2=NCCN2)ccc(Cl)c1NS(C)(=O)=O
InChIKey: FOYWMEJSRSBQGB-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human cloned adrenergic alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.8, ALogP 1.4, HBA 5, HBD 2, PSA 79.79, QED 0.86
Compound (SMILES): c1ccc2c(c1)CCC2c1ncc[nH]1
InChIKey: FSOUVFKZLYLZCE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human cloned adrenergic alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 184.24, ALogP 2.49, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3ccccc3F)c2n1
InChIKey: JEEJMSUHUZNTCD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 309.3, ALogP 2.86, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): C=CCN(CC)C(=O)[C@@]1(c2ccc3c(c2)CCO3)C[C@H]1CN
InChIKey: KHDOKCLXCQAKEX-MAUKXSAKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 300.4, ALogP 1.87, HBA 3, HBD 1, PSA 55.56, QED 0.82
Compound (SMILES): C=CCN(CCC)C(=O)[C@@]1(c2ccc3c(c2)CCO3)C[C@H]1CN
InChIKey: YZLURQAUJPJHIZ-QFBILLFUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 314.43, ALogP 2.26, HBA 3, HBD 1, PSA 55.56, QED 0.79
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3ccccc3N)c2n1
InChIKey: ZFEJEARZYGGQPB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 306.33, ALogP 2.3, HBA 7, HBD 2, PSA 108.78, QED 0.56
Compound (SMILES): Nc1cccc(Cn2ncc3c(-c4ccco4)nc(N)nc32)c1
InChIKey: ONVWTFFLKUKVPB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 306.33, ALogP 2.3, HBA 7, HBD 2, PSA 108.78, QED 0.56
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3cccc(C(=O)O)c3)c2n1
InChIKey: MTKGBJBJLQVLGG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 6321 nM (pChEMBL 5.199999809265137)
Descriptors: MW 335.32, ALogP 2.42, HBA 7, HBD 2, PSA 120.06, QED 0.59
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(-c4ccccc4)cc23)ccc2[nH]ccc12
InChIKey: VKLQFIYLAKBNIW-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 380.48, ALogP 6.37, HBA 4, HBD 2, PSA 64.5, QED 0.38
Compound (SMILES): CCc1c(Nc2c(C#N)cnc3sc(-c4ccccc4)cc23)ccc2[nH]ccc12
InChIKey: HDITVVJHZFLDCF-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 394.5, ALogP 6.62, HBA 4, HBD 2, PSA 64.5, QED 0.36
Compound (SMILES): N#Cc1cnc(C(=O)Nc2ccc(C3CCNCC3)cc2C2=CCS(=O)(=O)CC2)[nH]1
InChIKey: IRZATOLKYBKBAO-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Fluorescence Polarization Kinase Assay: The compounds of the present invention are also specific inhibitors of c-Kit. Selection of preferred compounds of Formula I for use as c-Kit inhibitors was performed in the following manner using an in vitro kinase assay to measure inhibition of the isolated kinase domain of the human c-kit receptor in a fluorescence polarization (FP) protocol. The c-kit assay utilized the fluorescein-labeled phosphopeptide and the anti-phosphotyrosine antibody included in the Panvera Phospho-Tyrosine Kinase Kit (Green) supplied by Invitrogen. When c-kit phosphorylated the poly Glu4Tyr, the fluorescein-labeled phosphopeptide was displaced from the anti-phosphotyrosine antibody by the phosphorylated poly Glu4Tyr, thus decreasing the FP value.
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 425.51, ALogP 2.2, HBA 6, HBD 3, PSA 127.74, QED 0.69
Compound (SMILES): N#Cc1cnc(C(=O)Nc2ccc(C3CCNCC3)cc2C2=CCCCC2)[nH]1
InChIKey: XPCQXAQALLRVJQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Fluorescence Polarization Kinase Assay: The compounds of the present invention are also specific inhibitors of c-Kit. Selection of preferred compounds of Formula I for use as c-Kit inhibitors was performed in the following manner using an in vitro kinase assay to measure inhibition of the isolated kinase domain of the human c-kit receptor in a fluorescence polarization (FP) protocol. The c-kit assay utilized the fluorescein-labeled phosphopeptide and the anti-phosphotyrosine antibody included in the Panvera Phospho-Tyrosine Kinase Kit (Green) supplied by Invitrogen. When c-kit phosphorylated the poly Glu4Tyr, the fluorescein-labeled phosphopeptide was displaced from the anti-phosphotyrosine antibody by the phosphorylated poly Glu4Tyr, thus decreasing the FP value.
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 375.48, ALogP 3.96, HBA 4, HBD 3, PSA 93.6, QED 0.75
Compound (SMILES): CCOC(=O)/C(=C\Nc1ccc(OCC)cc1)C(=O)c1ccccc1Cl
InChIKey: HXRJTORFQVDPEI-LGMDPLHJSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Activation of human GABAA alpha-2-beta-3-gamma-2L receptor expressed in Xenopus oocytes assessed as modulation of nicotine-induced current by two-electrode voltage-clamp method
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 373.84, ALogP 4.48, HBA 5, HBD 1, PSA 64.63, QED 0.24
Compound (SMILES): Cc1cc(/C(=C/Nc2ccc(Cl)cc2)C(=O)Nc2ccc(Cl)cc2)on1
InChIKey: VMAKIACTLSBBIY-BOPFTXTBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Activation of human alpha-7 nAChR expressed in Xenopus oocytes assessed as modulation of choline-induced current by two-electrode voltage-clamp method
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 388.25, ALogP 5.38, HBA 4, HBD 2, PSA 67.16, QED 0.58
Compound (SMILES): C=CCN(CC=C)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN
InChIKey: IMHXBNROFRDAND-HNAYVOBHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 328.41, ALogP 1.87, HBA 4, HBD 1, PSA 64.79, QED 0.78
Compound (SMILES): C#CCN(CC#C)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN
InChIKey: GRFLLIUZAGYUSO-HNAYVOBHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 324.38, ALogP 0.77, HBA 4, HBD 1, PSA 64.79, QED 0.81
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccc3occc3c2)C[C@H]1CN
InChIKey: YKZNMHWYVVPEPW-WMLDXEAASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 286.38, ALogP 2.52, HBA 3, HBD 1, PSA 59.47, QED 0.92
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccc3c(c2)CCO3)C[C@H]1CN
InChIKey: OXXNPMVLHAHIKP-WMLDXEAASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 288.39, ALogP 1.71, HBA 3, HBD 1, PSA 55.56, QED 0.9
Compound (SMILES): C#CCN(CC(=C)F)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN
InChIKey: IWUJCJJESBVFNA-HNAYVOBHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 344.39, ALogP 1.62, HBA 4, HBD 1, PSA 64.79, QED 0.8
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2cccc(F)c2)C[C@H]1CN
InChIKey: RSWULBWZZJNURY-SWLSCSKDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 264.34, ALogP 1.91, HBA 2, HBD 1, PSA 46.33, QED 0.88
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccc3sccc3c2)C[C@H]1CN
InChIKey: PDGMXEUBNYMTST-WMLDXEAASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 302.44, ALogP 2.99, HBA 3, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3ccc([N+](=O)[O-])cc3)c2n1
InChIKey: WGTBXNXJZFFWIV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 336.31, ALogP 2.63, HBA 8, HBD 1, PSA 125.9, QED 0.45
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3ccccc3[N+](=O)[O-])c2n1
InChIKey: IBFJHCJKQVECLP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 1605 nM (pChEMBL 5.789999961853027)
Descriptors: MW 336.31, ALogP 2.63, HBA 8, HBD 1, PSA 125.9, QED 0.45
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3cccc([N+](=O)[O-])c3)c2n1
InChIKey: LBRPYUOVBLAKJP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 336.31, ALogP 2.63, HBA 8, HBD 1, PSA 125.9, QED 0.45
Compound (SMILES): COC(=O)c1cccc(Cn2ncc3c(-c4ccco4)nc(N)nc32)c1
InChIKey: HNZVEECDIWXELW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 349.35, ALogP 2.5, HBA 8, HBD 1, PSA 109.06, QED 0.56
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: WCWRTGJHBXDPMB-HTXNQAPBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 501.67, ALogP 6.41, HBA 5, HBD 3, PSA 83.48, QED 0.19
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: AULWYSXUAMRNQI-JQIJEIRASA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE by Ellman's assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 459.59, ALogP 5.24, HBA 5, HBD 3, PSA 83.48, QED 0.29
Compound (SMILES): C=C(F)CN(C)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN
InChIKey: VQHFZGHDNLRMRZ-SUMWQHHRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 320.36, ALogP 1.62, HBA 4, HBD 1, PSA 64.79, QED 0.9
Compound (SMILES): C=CCN(CC(=C)F)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN
InChIKey: OYNDMWYYCBLSSM-HNAYVOBHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 346.4, ALogP 2.17, HBA 4, HBD 1, PSA 64.79, QED 0.77
Compound (SMILES): C#CCN(C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN)C1CC1
InChIKey: SHSUQLQDTJDCTQ-IFXJQAMLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 326.4, ALogP 1.3, HBA 4, HBD 1, PSA 64.79, QED 0.83
Compound (SMILES): C#CCN(CC1CC1)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN
InChIKey: XKGBYDWMVKBQIC-OXJNMPFZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 340.42, ALogP 1.55, HBA 4, HBD 1, PSA 64.79, QED 0.8
Compound (SMILES): C=CCN(CC)C(=O)C1(c2ccccc2)C(CN)C1c1ccccc1
InChIKey: RTMQOOCMZQWPBD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 334.46, ALogP 3.33, HBA 2, HBD 1, PSA 46.33, QED 0.79
Compound (SMILES): NCC1C(c2ccccc2)C1(C(=O)N1CCc2ccccc21)c1ccccc1
InChIKey: ZAKNFBUXJCNYEX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 368.48, ALogP 3.89, HBA 2, HBD 1, PSA 46.33, QED 0.76
Compound (SMILES): COc1cccc(Cn2ncc3c(-c4ccco4)nc(N)nc32)c1
InChIKey: KKWJKBFSQUQIQJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 321.34, ALogP 2.73, HBA 7, HBD 1, PSA 91.99, QED 0.62
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)C(CN)C1c1ccccc1
InChIKey: FOMBUMQDBKFBLB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 322.45, ALogP 3.17, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): Cc1cccc(Cn2ncc3c(-c4ccco4)nc(N)nc32)c1
InChIKey: KTFSXZDFJVBZPU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 305.34, ALogP 3.03, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3ccccc3Cl)c2n1
InChIKey: SCEUFYHRASPKRI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 325.76, ALogP 3.37, HBA 6, HBD 1, PSA 82.76, QED 0.62
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3cccc(Cl)c3)c2n1
InChIKey: MVRKOWLGBWSXFT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 325.76, ALogP 3.37, HBA 6, HBD 1, PSA 82.76, QED 0.62
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: MBOPPOJUEPKDPT-FYWRMAATSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE by Ellman's assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 445.56, ALogP 4.85, HBA 5, HBD 3, PSA 83.48, QED 0.32
Compound (SMILES): COc1cc(/C=C/C(=O)NCCNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: BPEMBGATMVJEHW-ACCUITESSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE by Ellman's assay
Measurement: IC50 = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 417.51, ALogP 4.07, HBA 5, HBD 3, PSA 83.48, QED 0.4
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: WCIMPGNOMNOHJN-WYMLVPIESA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE by Ellman's assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 431.54, ALogP 4.46, HBA 5, HBD 3, PSA 83.48, QED 0.36
Compound (SMILES): COC1(C#CC(C)(c2ccccc2)c2ccccc2)CN2CCC1CC2
InChIKey: QUEZQOMBHXIFLS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human recombinant muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 345.49, ALogP 4.11, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): C#CCN(CC)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN
InChIKey: HZHJKYFUXCEIEP-KBXCAEBGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 314.39, ALogP 1.16, HBA 4, HBD 1, PSA 64.79, QED 0.83
Compound (SMILES): C=CCN(CC)C(=O)C1(c2ccccc2)C(CN)C1(C)C
InChIKey: UZYRBFYXTKDZOC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.42, ALogP 2.57, HBA 2, HBD 1, PSA 46.33, QED 0.82
Compound (SMILES): CC1(C)C(CN)C1(C(=O)N1CCc2ccccc21)c1ccccc1
InChIKey: RHHBTYFKWRRJPP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.44, ALogP 3.13, HBA 2, HBD 1, PSA 46.33, QED 0.94
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)C(CN)C1(C)C
InChIKey: NGJYHUYANNRTCI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.41, ALogP 2.41, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): OCCNc1nc(-c2ccco2)c2cnn(CCc3ccccc3)c2n1
InChIKey: JGQYXLFYKIBEOC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 349.39, ALogP 2.73, HBA 7, HBD 2, PSA 89, QED 0.53
Compound (SMILES): CN(C)c1nc(-c2ccco2)c2cnn(CCc3ccccc3)c2n1
InChIKey: LBMUNXQFWQLDNX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 7255 nM (pChEMBL 5.139999866485596)
Descriptors: MW 333.4, ALogP 3.4, HBA 6, HBD 0, PSA 59.98, QED 0.56
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)CC1(C)CN
InChIKey: CQJCAOGPWRQORA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 260.38, ALogP 2.16, HBA 2, HBD 1, PSA 46.33, QED 0.88
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(CCCc3ccccc3)c2n1
InChIKey: CECMCHUAHZIDKZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 319.37, ALogP 3.3, HBA 6, HBD 1, PSA 82.76, QED 0.61
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(C(=O)NCc3ccccc3)c2n1
InChIKey: QJFITZRFGJYVRW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 334.34, ALogP 2.43, HBA 7, HBD 2, PSA 111.86, QED 0.59
Compound (SMILES): N#Cc1cnc2sc(-c3ccccc3)cc2c1Nc1cccc2[nH]ccc12
InChIKey: SLGVPUQAGYTPGZ-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 366.45, ALogP 6.06, HBA 4, HBD 2, PSA 64.5, QED 0.41
Compound (SMILES): N#Cc1cnc2sc(-c3ccccc3)cc2c1Nc1ccc2[nH]ccc2c1
InChIKey: LBDSTAIEEDAXPE-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 366.45, ALogP 6.06, HBA 4, HBD 2, PSA 64.5, QED 0.41
Compound (SMILES): NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: IRDRWZMLBBBOJK-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE by Ellman's assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 269.39, ALogP 3.26, HBA 3, HBD 2, PSA 50.94, QED 0.82
Compound (SMILES): NCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: KBHOEIHLPXNPQK-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE by Ellman's assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 283.42, ALogP 3.65, HBA 3, HBD 2, PSA 50.94, QED 0.8