lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ncc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c(=O)n(C)c1
InChIKey: XLSXRBXIDDFQIY-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2× final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM DTT) and dispensed 5 ml per well in assay plates (Greiner white 384 well assay plates #781207) containing 0.25 ml of 40× of a Raf kinase inhibitor test compound diluted in 100% DMSO. The plate was incubated for 60 minutes at room temperature. The Raf kinase activity reaction was started by the addition of 5 mL per well of 2×ATP diluted in assay buffer. After 3 hours (b-Raf(V600E)) or 1 hour (c-Raf). The reactions were stopped and the phosphorylated product was measured using a rabbit anti-p-MEK (Cell Signaling, #9121) antibody and the Alpha Screen IgG (ProteinA) detection Kit (PerkinElmer #6760617R), by the addition of 10 mL to the well of a mixture of the antibody (1:2000 dilution) and detection beads (1:2000 dilution of both beads) in Stop/bead buffer (25 mM EDTA, 50 mM Tris, pH 7.5, 0.01% Tween20). The additions were carried out under dark conditions to protect the detection beads from light. A lid was placed on top of the plate and incubated for 1 hour at room temperature, then the luminescence was read on a PerkinElmer Envision instrument. The concentration of each compound for 50% inhibition (IC50) was calculated by non-linear regression using XL Fit data analysis software.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 473.46, ALogP 3.26, HBA 7, HBD 1, PSA 89.35, QED 0.63
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(c4cccc(F)c4F)C3)c(N)c2c1C
InChIKey: KWYCAGNWNMBWOL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 389.43, ALogP 2.79, HBA 6, HBD 2, PSA 84.14, QED 0.72
Compound (SMILES): COc1ccc(C[C@@H]2C[C@@H]2C(=O)O)cc1OC
InChIKey: XCKRGYLMFVOTOT-ZJUUUORDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using para-nitrophenylacetate as substrate measured over 3 mins by UV-vis spectrophotometric method
Measurement: Ki = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 236.27, ALogP 1.97, HBA 3, HBD 1, PSA 55.76, QED 0.85
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)c1nc2ccccc2s1
InChIKey: WTBWSLUWVIEISS-SYKYGTKKSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human matriptase (596 to 855 residues) expressed in Escherichia coli using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 754.87, ALogP 1.39, HBA 11, HBD 10, PSA 274.32, QED 0.03
Compound (SMILES): CC1(OC(=O)N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCC4)c(F)c3)CC2)CC1
InChIKey: HLZBPMJWXRSCQF-DENIHFKCSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase in intracellular cAMP level after 60 mins by HTRF assay
Measurement: EC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 458.57, ALogP 4.41, HBA 4, HBD 0, PSA 59.08, QED 0.58
Compound (SMILES): O=C1COc2ccc(N3CCOC[C@H]3c3ccccc3)cc2N1
InChIKey: BTIJTIZKSUGYMC-INIZCTEOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR (unknown origin) by Gal4-based cellular assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.35, ALogP 2.6, HBA 4, HBD 1, PSA 50.8, QED 0.93
Compound (SMILES): C[C@H]1COCCN1c1cc(-c2ccc(NC(=O)Nc3cccnc3)cc2)nn2ccnc12
InChIKey: BKMXVVIHRZYVSO-INIZCTEOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human N-terminal FLAG-tagged mTOR (1362-end residues) in presence of [gamma33P]ATP after 40 mins
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 429.48, ALogP 3.66, HBA 7, HBD 2, PSA 96.68, QED 0.51
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(N2CCc3ccccc3C2)cc1
InChIKey: CJOMIXTYCUZLPP-YTTGMZPUSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human M5 receptor expressed in CHO cells assessed as inhibition of acetyl choline-induced calcium mobilization preincubated for 150 secs followed by acetyl choline addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 521.57, ALogP 5.34, HBA 3, HBD 0, PSA 43.86, QED 0.37
Compound (SMILES): O=S(=O)(c1ccc(O)cc1O)N1Cc2ccc(O)cc2C1
InChIKey: WRKXOYGLVREKOE-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Binding affinity to N-terminal His6-SUMO tagged recombinant human PDK2 by isothermal titration calorimetry
Measurement: Kd = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 307.33, ALogP 1.51, HBA 5, HBD 3, PSA 98.07, QED 0.78
Compound (SMILES): O=C(O)c1ccnc2cc([C@H](OCCN3CCCCC3)c3ccccc3Cl)[nH]c12
InChIKey: AWPYWZMMJZGPOX-OAQYLSRUSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged KDM5A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using biotinylated H3K4me3 as substrate preincubated for 10 mins followed by substrate addition measured after 45 mins in presence of 25 uM alpha-KG by AlphaLisa assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 413.91, ALogP 4.51, HBA 4, HBD 2, PSA 78.45, QED 0.6
Compound (SMILES): C[C@H]1CN(c2ccc3c(n2)NC(=O)CO3)[C@H](c2ccccc2)CO1
InChIKey: NDBQYPUELRHJBZ-JSGCOSHPSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from human GST-tagged MR ligand binding domain after 4 hrs by liquid scintillation counting
Measurement: IC50 = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 325.37, ALogP 2.38, HBA 5, HBD 1, PSA 63.69, QED 0.92
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccc3occc3c2)c1
InChIKey: QFEQRAXZWZUKKF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Allosteric modulation of CB1 receptor in CD-1 mouse cerebellar membranes assessed as inhibition of CP55,940-induced [35S]GTPgammaS binding after 60 mins
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 362.82, ALogP 6.4, HBA 2, HBD 2, PSA 54.27, QED 0.44
Compound (SMILES): Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)n2cncc2c1=O
InChIKey: GMOCLBJHGKTWCF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD2 (333 to 460 residues) (unknown origin) using histone H4 peptide as substrate preincubated for 15 mins followed by addition of substrate measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 431.42, ALogP 3.17, HBA 7, HBD 0, PSA 82.67, QED 0.5
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@@H]2CCCNC2)cc1F
InChIKey: SBBAFQFNVBQQLF-SNVBAGLBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 assessed as inhibition of dealkylation
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.92, ALogP 3.15, HBA 6, HBD 3, PSA 83.12, QED 0.69
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(-c3ccc(Oc4ccccc4)cc3)nn2)OC(C(=O)O)=C[C@@H]1O
InChIKey: ZMZNGGHPZDNESM-DGWCAWEPSA-N
Target: Sialidase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ49
Assay: Inhibition of human N-terminal MBP-fused NEU3 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 510.5, ALogP 0.69, HBA 10, HBD 5, PSA 176.26, QED 0.28
Compound (SMILES): C[C@@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccccc12)c1ccccc1
InChIKey: CPDKCWNAYYOWLG-RUZDIDTESA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at rat TRPV4 expressed in HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 600.73, ALogP 7.86, HBA 4, HBD 1, PSA 48.47, QED 0.23
Compound (SMILES): Cc1cc(Nc2ccncn2)c(=O)n2c1C(=O)NC2(C)C
InChIKey: JYJWZHLMBPNEJV-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of full length N-terminal GST-tagged recombinant human MNK2 expressed in baculovirus expression system using Ac-TATKSGSTTKNR-NH2 as substrate preincubated for 5 mins followed by ATP addition measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 285.31, ALogP 1.13, HBA 6, HBD 2, PSA 88.91, QED 0.86
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(OC[C@@H](N)CC(C)C)c(C)c2)ccn1
InChIKey: UZGBIRGBWRCWKF-SFHVURJKSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UHJ0
Assay: Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed as inhibition constant incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 341.46, ALogP 3.77, HBA 4, HBD 2, PSA 77.24, QED 0.8
Compound (SMILES): Cc1nn2c(-c3c(C)nn(C)c3-c3ccc(C(F)(F)F)cc3)nc(CO)c2c(=O)[nH]1
InChIKey: XLTUOMBYHVTYOT-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate measured after 30 mins by Yttrium silicate scintillation proximity assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 418.38, ALogP 2.61, HBA 7, HBD 2, PSA 101.1, QED 0.53
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)CCN(C)C2
InChIKey: AOTCQDVTCSQOEW-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Antagonist activity at mouse alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced current response measured up to 90 secs by FMP assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 283.37, ALogP 3.26, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): COC(c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2)C1CCOCC1
InChIKey: GKMCKUFLIWMWFY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 479.4, ALogP 4.61, HBA 4, HBD 1, PSA 71.63, QED 0.68
Compound (SMILES): Cc1cnn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)n1
InChIKey: DKCZHEWSLPBXCX-DZXZBOGNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Positive allosteric modulation of GABAA receptor alpha4beta3delta (unknown origin) expressed in CHO cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch clamp assay
Measurement: EC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 399.58, ALogP 4.18, HBA 5, HBD 1, PSA 68.01, QED 0.83
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: BUMLYNRSGDYSCP-IJERZTCISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 908.84, ALogP 3.85, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): CCCCN1CCCN(C)[C@@H](Cc2ccccc2)C1
InChIKey: VIHJJXMOQCFRAY-KRWDZBQOSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 260.43, ALogP 3.04, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H]([C@H](C)N)CC[C@]5(C(=O)OCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: OKYHOBSZADFCSF-PRAKDZCNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Uncompetitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Cornish-Bowden plot method
Measurement: Ki = 34180 nM (pChEMBL 4.46999979019165)
Descriptors: MW 591.88, ALogP 8.09, HBA 5, HBD 1, PSA 78.62, QED 0.35
Compound (SMILES): CN(C)CCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: BUKVGHYPCOCXBN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from Sprague-Dawley rat brain DAT after 120 mins by liquid scintillation counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 400.51, ALogP 4.63, HBA 3, HBD 0, PSA 15.71, QED 0.67
Compound (SMILES): O=c1[nH]c(-c2ccccc2)cn2c(=O)n(-c3ccccc3O)nc12
InChIKey: NXOYRAILBPKDAN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 320.31, ALogP 1.55, HBA 6, HBD 2, PSA 92.39, QED 0.59
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2cn(nn2)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)O
InChIKey: YFOIZXNCLHFEBR-IGHJTHJISA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at EYFP-fused human MC3R expressed in HEK293 cells after 16 to 20 hrs by CRE-driven reporter assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1111.31
Compound (SMILES): CN(C)CCn1cc(-c2ccn3c(-c4ccc(C(N)=O)c(OCc5cccc(F)c5)c4)cnc3c2)cn1
InChIKey: CGECJCJUHCZZGO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin)
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 498.56, ALogP 4.24, HBA 7, HBD 1, PSA 90.68, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)[C@@H](C)CC)C(=O)NCC(N)=O
InChIKey: MVYWSNOOARLMMD-DQSGXHQWSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Displacement of [125I]-human ANP from His-tagged and Fc fragment containing human NPR-3 extracellular domain expressed in FreeStyle 293 cells incubated for 2 hrs by top count method
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 1328.54
Compound (SMILES): O=C(NO)c1ccc(Cn2c3c(c4ccccc42)CCN2C(=O)CCCC32)cc1
InChIKey: AMHMTADRKQMPBW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus-infected Sf9 insect cells using RHKK(Ac)AMC as substrate after 90 mins by fluorimeter
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 389.45, ALogP 3.42, HBA 4, HBD 2, PSA 74.57, QED 0.53
Compound (SMILES): Cc1c(CCC(=O)O)ccc(OCc2ccnn2-c2ccc(Cl)cc2)c1C
InChIKey: JLZXFDMVARCFBL-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 384.86, ALogP 4.74, HBA 4, HBD 1, PSA 64.35, QED 0.64
Compound (SMILES): COc1cc(C(C)(C)CN)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: IDGLCVJYKNDJCG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 518.08, ALogP 5.35, HBA 8, HBD 3, PSA 119.23, QED 0.35
Compound (SMILES): Cc1ccc(/N=C/c2coc3ccc(C)cc3c2=O)c(O)c1
InChIKey: VLWBLXCUGGUJRV-DJKKODMXSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate pretreated for 15 mins followed by substrate addition after 20 mins by Amplex red reagent based fluorimetric method
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 293.32, ALogP 3.87, HBA 4, HBD 1, PSA 62.8, QED 0.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)[C@@H](C)CC)C(N)=O
InChIKey: ZHCCSHFOSVASQQ-KJZSJFIKSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Displacement of [125I]-human ANP from His-tagged and Fc fragment containing human NPR-3 extracellular domain expressed in FreeStyle 293 cells incubated for 2 hrs by top count method
Measurement: IC50 = 0.054 nM (pChEMBL 10.270000457763672)
Descriptors: MW 1266.51
Compound (SMILES): NC(=O)c1cnn2cccc2c1NCc1cccc(NC(=O)Cn2sc3ccccc3c2=O)c1
InChIKey: KZHMCMYGOBBFAF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 (unknown origin) using fluoresceinated peptide as substrate after 3 hrs by caliper assay
Measurement: IC50 = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 472.53, ALogP 3.06, HBA 8, HBD 3, PSA 123.52, QED 0.34
Compound (SMILES): O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1cccc2ccccc12
InChIKey: LLMJACNFUBKGBO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human GAL4-fused PPARgamma LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 427.91, ALogP 5.09, HBA 4, HBD 1, PSA 76.37, QED 0.46
Compound (SMILES): COc1ccc(N(C)C2=CC(=O)C(=O)c3ccccc32)cc1
InChIKey: RTLCGYDDVARGFW-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CES1 expressed in baculovirus infected sf9 cells using oseltamivir as substrate
Measurement: Ki = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 293.32, ALogP 2.94, HBA 4, HBD 0, PSA 46.61, QED 0.82
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1OCc1cccc(Oc2ccc(F)cc2)c1)C(=O)O
InChIKey: FRUIFPBCIKZDAI-VWLOTQADSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 591.53, ALogP 4.61, HBA 9, HBD 3, PSA 163.84, QED 0.11
Compound (SMILES): NC(=O)c1cccc(C2C[C@H]3CC[C@H](C2)N3CCCOc2ccccc2)c1
InChIKey: DPRBBEOCXKSIHY-NHCUHLMSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DPN from recombinant human mu opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 364.49, ALogP 3.97, HBA 3, HBD 1, PSA 55.56, QED 0.76
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1ccc(-c2ccccc2)c(F)c1
InChIKey: XJFQAYHTOHLUIP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 expressed in HEK293 cell membrane-enriched lysate using AMC arachidonyl amide as substrate preincubated for 50 mins followed by substrate addition measured after 4 hrs by fluorescence analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 516.44, ALogP 6.49, HBA 4, HBD 1, PSA 44.81, QED 0.35
Compound (SMILES): CCCCCc1cc(C(=O)N[C@H]2COc3ccccc3N(C)C2=O)no1
InChIKey: MGFSXSQOCMPBJP-HNNXBMFYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)-amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino-[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells measured for 50 mins by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 357.41, ALogP 2.56, HBA 5, HBD 1, PSA 84.67, QED 0.8
Compound (SMILES): Cc1cc([C@@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)ccc1Cl
InChIKey: XMSLRELXMCKGCB-DEOSSOPVSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human M5 receptor expressed in CHO cells assessed as inhibition of acetyl choline-induced calcium mobilization preincubated for 150 secs followed by acetyl choline addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 438.86, ALogP 4.74, HBA 2, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): COCC(=O)N1CCO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
InChIKey: LAUHLGUSVSJYCI-GOSISDBHSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of BLK (unknown origin)
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 573.51, ALogP 3.33, HBA 9, HBD 2, PSA 136.97, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(N=C(N)N)cc1
InChIKey: DSOKWLKBYFUNEO-UHFFFAOYSA-N
Target: Solute carrier family 22 member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75751
Assay: Inhibition of human OCT3 expressed in HEK293 cells assessed as decrease in uptake of substrate [3H]MPP+ after 1 min by liquid scintillation counting method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 191.28, ALogP 1.89, HBA 1, HBD 2, PSA 64.4, QED 0.53
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccc(NC(=O)C4CCCCC4)cc3)nc(N3CCN(C)CC3)n2)n[nH]1
InChIKey: CVCUDPJYNFTVTO-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 24 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 490.62, ALogP 3.66, HBA 9, HBD 4, PSA 126.99, QED 0.39
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2sccc12
InChIKey: QZAFYHXLHPNCMA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 3.28 nM (pChEMBL 8.479999542236328)
Descriptors: MW 548.69, ALogP 4.7, HBA 9, HBD 2, PSA 134.23, QED 0.34
Compound (SMILES): CCn1ccc(-n2nnc3c2C[C@H](C)N(C(=O)c2ccnc(C(F)(F)F)c2Cl)C3)n1
InChIKey: ZOJCNUSMYFQWPW-JTQLQIEISA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization after 30 mins by calcium-4 staining based FLIPR assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 439.83, ALogP 3.14, HBA 7, HBD 0, PSA 81.73, QED 0.63
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(F)cc3)c3c(N)ncnc32)C1
InChIKey: YAIAASVNLOEORF-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant GST-tagged EGFR L858R mutant expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 15 mins by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 366.4, ALogP 2.56, HBA 6, HBD 1, PSA 89.93, QED 0.72
Compound (SMILES): COc1cc2nc(N3CCOCC3)nc(NC3CCN(C)CC3)c2cc1C
InChIKey: AMZOGKNTGRDPFE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of recombinant GLP catalytic SET domain (982 to 1266 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL assessed as inhibition of methylation activity using biotin-labeled H3 (1 to 25 residues) as substrate and [3H]-SAM after 2 hrs by scintillation proximity assay
Measurement: IC50 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 371.49, ALogP 2.29, HBA 7, HBD 1, PSA 62.75, QED 0.88
Compound (SMILES): Fc1cccc2c(Cc3c[nH]c4c(F)cccc34)c[nH]c12
InChIKey: USLWZUWMLIGQDV-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 282.29, ALogP 4.52, HBA 0, HBD 2, PSA 31.58, QED 0.54
Compound (SMILES): CN1CCc2c(c3ccccc3n2S(=O)(=O)c2cccc(/C=C/C(=O)NO)c2)C1
InChIKey: AKVIPQCFHGRAMC-MDZDMXLPSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant C-terminal GST-tagged HDAC2 expressed in insect cells using RHKK(Ac) as substrate after 60 mins by fluorimetric method
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 411.48, ALogP 2.38, HBA 6, HBD 2, PSA 91.64, QED 0.39
Compound (SMILES): CNc1cc(Oc2ccc(NC(=S)Nc3ccccc3)cc2F)ncn1
InChIKey: JRGVJPCQXIRWRD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of full length recombinant human N-terminal GST-tagged ERK1 expressed in Escherichia coli in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.43, ALogP 4.26, HBA 5, HBD 3, PSA 71.1, QED 0.58
Compound (SMILES): Cc1cccc(Oc2ccc3c(c2)S(=O)(=O)NCN3C2CC2)c1
InChIKey: CLGPEEHBYMSIJX-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of GluA2 (Q) flop isoform (unknown origin) expressed in HEK293 cells assessed as potentiation of glutamate-evoked calcium flux by fluo-4/AM dye-based fluorescence assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 330.41, ALogP 3.01, HBA 4, HBD 1, PSA 58.64, QED 0.94
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cn2)ncc1F
InChIKey: HDKIHQOXUMCGPU-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/cyclin D3 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 532.67, ALogP 3.62, HBA 10, HBD 2, PSA 116.24, QED 0.47
Compound (SMILES): Cc1sc(-c2cccc3ccccc23)nc1C(=O)N1CCOCC1
InChIKey: RBOLRWCNQCFKSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.43, ALogP 3.74, HBA 4, HBD 0, PSA 42.43, QED 0.71
Compound (SMILES): COc1cc2oc(=O)c(-c3nnn[nH]3)cc2cc1Br
InChIKey: BPQNNRVXFAYIEC-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as induction of cell desensitization to 1 uM zaprinast preincubated for 1 hr followed by zaprinast stimulation measured after 8 minutes by DMR assay
Measurement: IC50 = 14130 nM (pChEMBL 4.849999904632568)
Descriptors: MW 323.11, ALogP 1.74, HBA 6, HBD 1, PSA 93.9, QED 0.72
Compound (SMILES): CC(C)Nc1ccc(-c2ccn3c(CC4CC4)nnc3c2Cl)cc1F
InChIKey: CPRAFSBECNYZNT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes assessed as increase in glutamate-induced [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 30 mins by Topcount scintillation counting method
Measurement: EC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 358.85, ALogP 4.96, HBA 4, HBD 1, PSA 42.22, QED 0.7
Compound (SMILES): C=CC(=O)NCCSc1nc(-c2ccccc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: IYWUOJLLJSBKSB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR T790M/L858R double mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 20 mins by HTFR assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 441.56, ALogP 5.28, HBA 5, HBD 3, PSA 82.7, QED 0.19
Compound (SMILES): Nc1nc(N)c2c(COc3cccc(F)c3)cccc2n1
InChIKey: PAABIAMEWAOKNM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 284.29, ALogP 2.51, HBA 5, HBD 2, PSA 87.05, QED 0.77
Compound (SMILES): CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2(C)CCOC2)c1O
InChIKey: DNXKACKCTLURQN-YJJYDOSJSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human whole blood assessed as inhibition of GROalpha-stimulated CD11b upregulation preincubated for 15 mins followed by GROalpha stimulation measured after 15 mins by FITC-staining based FACS analysis
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 414.91, ALogP 3.23, HBA 5, HBD 3, PSA 104.73, QED 0.52
Compound (SMILES): O=C(Nc1ccccc1B(O)O)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIKey: RRQHXCKMSAEUIP-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in rat adipocytes assessed as reduction in lipolysis by measuring glycerol concentration incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 402.14
Compound (SMILES): COc1ccc(-c2csc(N/N=C3\CC(=O)c4ccccc43)n2)cc1OC
InChIKey: IMUIAEACQNXGQG-PXLXIMEGSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human His-tagged IDO1 expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of kynurenine production using L-tryptophan as substrate after 1 hr by fluorescence assay relative to control
Measurement: IC50 = 5255 nM (pChEMBL 5.28000020980835)
Descriptors: MW 379.44, ALogP 4.23, HBA 7, HBD 1, PSA 72.81, QED 0.67
Compound (SMILES): COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)CC2)C1
InChIKey: AKUFOSYLIYVIGY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 477.68, ALogP 4.97, HBA 7, HBD 0, PSA 46.42, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3cc[nH]c3n2)cc1
InChIKey: NJZMZGLYZQNCHS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of recombinant human full-length C-terminal His6-tagged Cdk7/recombinant human full-length Cyclin H expressed in baculovirus infected Sf21 insect cells
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 401.49, ALogP 3.31, HBA 6, HBD 3, PSA 122.99, QED 0.58
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)N(C)C1=O
InChIKey: VLVFZYONSPOLQK-UZYORVLWSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 726.88, ALogP 1.54, HBA 7, HBD 7, PSA 210.05, QED 0.1
Compound (SMILES): Clc1ccc(NCc2nc(-c3ccncc3)n[nH]2)cc1
InChIKey: LNHMXIAOIPMUFG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 285.74, ALogP 3.13, HBA 4, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): CC(=O)[C@@H]1CC[C@]2(N)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: GXYWIFGERZLEPW-OBMFRFHBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Dixon plot method
Measurement: Ki = 6390 nM (pChEMBL 5.190000057220459)
Descriptors: MW 429.69, ALogP 5.73, HBA 3, HBD 2, PSA 63.32, QED 0.56
Compound (SMILES): N[C@H]1CC[C@@](CCOc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)(c2ccccc2)CC1
InChIKey: RUFOCWIZLKLQEG-MIRVZWSXSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of recombinant human Nav1.5 expressed in HEK293 cells assessed as reduction in peak inward current at -50 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 494.59, ALogP 4.23, HBA 7, HBD 2, PSA 107.2, QED 0.49
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3C4CCC3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1
InChIKey: VYLOOGHLKSNNEK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293T cells assessed as BSEP promoter driven cellular transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 603.59, ALogP 7.28, HBA 8, HBD 1, PSA 97.92, QED 0.21
Compound (SMILES): COc1ccc2ncc(-c3ccnc([S+](C)[O-])n3)n2n1
InChIKey: DRJPJGLJJAOLKO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.32, ALogP 0.93, HBA 7, HBD 0, PSA 88.26, QED 0.53
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(-n4cnnn4)cn2)C3)ccc2c1COC2=O
InChIKey: SPQVLEXYJOLSAS-QFIPXVFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 475.55, ALogP 2.06, HBA 10, HBD 1, PSA 109.5, QED 0.55
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(S(N)(=O)=O)s2)no1
InChIKey: VQJKHMYSNWIOBP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 assessed as reduction in enzyme-catalyzed hydration activity using CO2 as substrate preincubated for 15 mins followed substrate addition measured after 10 to 100 sec by phenol red dye based stopped flow assay
Measurement: Ki = 272.4 nM (pChEMBL 6.570000171661377)
Descriptors: MW 287.32, ALogP 1.01, HBA 6, HBD 2, PSA 115.29, QED 0.87
Compound (SMILES): COc1cccc(Cn2c(=O)n(CC3CC3)c(=O)c3c2nc2cc(OC)ccn23)c1
InChIKey: MXGKPHHQDOPMEW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 406.44, ALogP 2.29, HBA 8, HBD 0, PSA 79.76, QED 0.49
Compound (SMILES): O=C(CC1(c2ccc(F)cc2)C2CC3CC(C2)CC1C3)N1CC[C@@H]1CO
InChIKey: PNVSESWIENVDOX-FOQJIBBJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 357.47, ALogP 3.5, HBA 2, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OC/C=C/COc3cc(-c4ccc(Cl)nc4)ccc3C(=O)N2)CC1
InChIKey: OWVJTJZEHLUJEC-AMSXYPHBSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate by fluorimetric method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 563.44, ALogP 4.9, HBA 6, HBD 2, PSA 113.34, QED 0.35
Compound (SMILES): C=CCn1cc(C(=O)N(C)C2CCN(c3cc(-n4cccn4)ncn3)CC2)c2cc[nH]c2c1=O
InChIKey: WGGKGWBDDNQGLK-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged CECR2 expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 458.53, ALogP 2.23, HBA 8, HBD 1, PSA 104.94, QED 0.44
Compound (SMILES): COc1ccc(C(=O)N[C@H](CNCc2ccc(C(=O)Nc3ccccc3N)cc2)Cc2c[nH]c3ccccc23)cc1.Cl.Cl
InChIKey: PIDAHPFPNOTJAT-ROPHLPQBSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate incubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 547.66, ALogP 5.14, HBA 5, HBD 5, PSA 121.27, QED 0.15
Compound (SMILES): O=C1COc2ccccc2N1CCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: LSCKFBHTQUPRNT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]NMS from human mAChR1 receptor expressed in F1pIn CHO cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 409.46, ALogP 3.96, HBA 5, HBD 0, PSA 58.81, QED 0.64
Compound (SMILES): CCCCCCCCc1cccc(CC[C@@H]2OC[C@@H](N)[C@@H]2O)c1
InChIKey: AMRXZUHOICRFOU-AABGKKOBSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant N-terminal GST-tagged human SphK2 (1 to 618 residues) expressed in baculovirus expression system using sphingosine as substrate after 1 hr in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 319.49, ALogP 3.61, HBA 3, HBD 2, PSA 55.48, QED 0.65
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)N(C)C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O
InChIKey: RQVLRKYMZVWACJ-RSKNNDJWSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 925.1, ALogP 3.07, HBA 8, HBD 9, PSA 265.17, QED 0.04
Compound (SMILES): Cc1ccc2nc(S)n(-c3cccc(S(N)(=O)=O)c3)c(=O)c2c1
InChIKey: RQXWHABEPOUPIX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 347.42, ALogP 1.63, HBA 6, HBD 2, PSA 95.05, QED 0.54
Compound (SMILES): O=C(c1csc(-c2cccc(Cl)c2F)n1)N1CCOCC1
InChIKey: OBBJVXVVOKHGRP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.78, ALogP 3.08, HBA 4, HBD 0, PSA 42.43, QED 0.85
Compound (SMILES): C=CC(=O)NCc1cccc(-c2nc(C3CC3)c(-c3ccnc4[nH]c(-c5ccccc5)cc34)[nH]2)c1
InChIKey: QGVIUJRUZBFQDM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R mutant cytoplasmic domain expressed in baculovirus expression system preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 459.55, ALogP 5.97, HBA 3, HBD 3, PSA 86.46, QED 0.26
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)cnc1Oc1cccc(Cl)c1)c1ccc(C(=O)O)cc1
InChIKey: PAASJZUYDQEILO-LBPRGKRZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE from human EP4 receptor expressed in HEK293 cell membranes
Measurement: IC50 = 5.02 nM (pChEMBL 8.300000190734863)
Descriptors: MW 431.28, ALogP 5.37, HBA 4, HBD 2, PSA 88.52, QED 0.55
Compound (SMILES): N=C1NC[C@H](Cc2ccc(O)cc2)N1CCc1cccnc1
InChIKey: LMPPCWYYDZRXBJ-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 1606 nM (pChEMBL 5.789999961853027)
Descriptors: MW 296.37, ALogP 1.78, HBA 3, HBD 3, PSA 72.24, QED 0.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: XDBXLFSRJGBSKS-NQKUOLPZSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in CHO cells assessed as induction of intracellular calcium release measured for 300 secs by Fluo-3 AM dye-based fluorescence assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 704.87, ALogP 0.15, HBA 9, HBD 9, PSA 276.52, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: LBJRGPFPUBMASL-AAWHSFAPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as increase in forskolin-induced cAMP accumulation preincubated for 2 hrs followed by biotinylated cAMP addition and subsequent incubation for 2 hrs by AlphaScreen assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 769.91, ALogP -0.89, HBA 8, HBD 9, PSA 260.73, QED 0.07
Compound (SMILES): COCCN1CCN(c2ccc(Nc3cc(-c4ccnc(N5CCn6c(cc7c6CC(C)(C)C7)C5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: NLXRDXKAIUCTPG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood-derived CD19+ B cells assessed as suppression of anti-IgM stimulated-CD69 expression preincubated for 1 hr followed by IgM stimulation for 18 hrs by FACS analysis
Measurement: IC50 = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 652.8, ALogP 3.43, HBA 11, HBD 2, PSA 120.99, QED 0.28
Compound (SMILES): O=C(Nc1ccccc1)c1cccc(-c2cnc(-c3c[nH]c4ccccc34)[nH]2)c1
InChIKey: MDPUOISWUZKXMJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing human APP K595N/M596L double mutant assessed as decrease in amyloid beta 42 and amyloid beta 40 level after overnight incubation by ELISA method
Measurement: EC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 378.44, ALogP 5.48, HBA 2, HBD 3, PSA 73.57, QED 0.39
Compound (SMILES): CC[C@H]1CN(Cc2ccccn2)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: DDNVWEKTURXUTM-RVHYNSKXSA-N
Target: Outer membrane protein MIP (SINGLE PROTEIN), Legionella pneumophila
UniProt: Q70YI1
Assay: Displacement of 5-(3-(4-(((5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3,10-dihydroanthracen-9-yl)benzoate from Legionella pneumophila Mip after 30 mins by fluorescence polarization assay
Measurement: Ki = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 482.43, ALogP 4.37, HBA 4, HBD 0, PSA 70.58, QED 0.63
Compound (SMILES): CNCc1cccc(-c2cc(F)cc(CCc3cc(C)cc(N)n3)c2)c1
InChIKey: GVTRYBJMAVPTHT-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal NOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production by measuring oxidation of oxyHb to metHb measured for 6 mins by hemoglobin- NO capture assay
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 349.45, ALogP 4.28, HBA 3, HBD 2, PSA 50.94, QED 0.7
Compound (SMILES): Cc1cc(C)cc(COc2ccc(CCC(=O)O)cc2C)c1
InChIKey: BJHNKTXCNQXIDJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 3782 nM (pChEMBL 5.420000076293945)
Descriptors: MW 298.38, ALogP 4.21, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): C[C@H]1CN(CC2CCCCC2)CCCN1Cc1ccccc1
InChIKey: SLWYXIANPITBJA-SFHVURJKSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 300.49, ALogP 4.16, HBA 2, HBD 0, PSA 6.48, QED 0.82