lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1sc(-c2cccc(Cl)c2Cl)nc1C(=O)N1CCOCC1
InChIKey: XMDBQVNUYGIBMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5-HT2B 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 357.26, ALogP 3.9, HBA 4, HBD 0, PSA 42.43, QED 0.82
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4cncc(F)c4)cc23)CC[C@]1(C)N
InChIKey: ZMLWKTPMULRFLW-UTKZUKDTSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of His-tagged TYK2 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 396.47, ALogP 2.95, HBA 6, HBD 3, PSA 111.33, QED 0.63
Compound (SMILES): Cc1c(C#N)c(=O)oc2cc(OCCN3CCC(Cc4ccccc4)CC3)ccc12
InChIKey: DGCLWMRVKTWYAS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 402.49, ALogP 4.31, HBA 5, HBD 0, PSA 66.47, QED 0.58
Compound (SMILES): NC(N)=N/C(N)=N/Cc1cccc(Cl)c1
InChIKey: NZXVVXGUIHDVET-UHFFFAOYSA-N
Target: Trace amine-associated receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q5QD14
Assay: Agonist activity at mouse TAAR5 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 225.68, ALogP 0.43, HBA 1, HBD 3, PSA 102.78, QED 0.5
Compound (SMILES): Cl.Oc1ccc2c(-c3ccccc3)c3cc4ccccc4cc3nc2c1
InChIKey: BMGJNSXGHXVHCZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at full length ERalpha (unknown origin) expressed in human HeLa cells incubated for 24 hrs by ERE-driven luciferase reporter gene assay
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 321.38, ALogP 5.91, HBA 2, HBD 1, PSA 33.12, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: RUVNEHWZXWUSQL-VHLMGYJESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHOK1 cells assessed as induction of beta-galactosidase-tagged beta-arrestin2 recruitment incubated for 90 mins by PathHunter enzyme complementation assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 3430.83
Compound (SMILES): C[C@H](Nc1ccc(-c2ccnn2C)nc1)C(=O)Nc1ccc(-c2cccnc2)cn1
InChIKey: YBVCMIZESQAPMG-HNNXBMFYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 399.46, ALogP 3.38, HBA 7, HBD 2, PSA 97.62, QED 0.52
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(N)c3)n2n1
InChIKey: PSHWYQXGQNRHHK-ZDUSSCGKSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CDK7/9-tide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 297.36, ALogP 2.16, HBA 6, HBD 3, PSA 88.47, QED 0.63
Compound (SMILES): Cc1cnc(-c2cc(F)ccc2F)cc1Nc1ccnc2cn(CC(C)O)nc12
InChIKey: ZQMWZDIDXIXNKS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human Calu6 cells assessed as reduction in Smad2/3 phosphorylation
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 395.41, ALogP 4.2, HBA 6, HBD 2, PSA 75.86, QED 0.53
Compound (SMILES): CC(C)c1cc(C(=O)N2CC[C@@H](NC(=O)C3CC3)C2)[nH]n1
InChIKey: CXEXTVGTDZRKJS-LLVKDONJSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM2B expressed in baculovirus infected Sf9 insect cells using H3K36me2 peptide as substrate after 30 to 45 mins by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 290.37, ALogP 1.27, HBA 3, HBD 2, PSA 78.09, QED 0.88
Compound (SMILES): COc1n[nH]c2ncc(C#Cc3c(F)ccc(NS(=O)(=O)c4cccc(Cl)c4Cl)c3F)cc12
InChIKey: PVDAJIQBDSEKPR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type GST-tagged recombinant human full-length B-RAF expressed in baculovirus expression system using Ser/Thr3 as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 509.32, ALogP 4.75, HBA 5, HBD 2, PSA 96.97, QED 0.39
Compound (SMILES): COc1cc(CNC=O)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: JKEFKVZKYKUDGL-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of ALK IR Anaplastic Lymphoma Kinase Activity: To measure the activity of the N2-(2-methoxyphenyl)pyrimidine derivative represented by formula 1 of the present invention to inhibit anaplastic lymphoma kinase (ALK) activity at enzyme level, the following experiment was performed by the same manner as described in experimental example 1 except that IR (Insulin Receptor) protein was used instead of ALK WT protein.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 504.01, ALogP 4.36, HBA 8, HBD 3, PSA 122.31, QED 0.35
Compound (SMILES): CS(=O)(=O)N1CCC(C(O)c2cncnc2Sc2ccc(F)cc2)CC1
InChIKey: VPHKETSVGHNSAC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in HEK293A cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 397.5, ALogP 2.47, HBA 6, HBD 1, PSA 83.39, QED 0.78
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIKey: LMOQYACPMUXBNC-FTNKSUMCSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 318.22, ALogP 0.66, HBA 6, HBD 4, PSA 163.99, QED 0.32
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc21
InChIKey: PGNPRFGVXQKJFG-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of recombinant human full length His-tagged Bcr-Abl fusion protein cytoplasmic domain expressed in baculovirus expression system using tyrosine-2 as substrate measured after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 524.59, ALogP 4.62, HBA 6, HBD 1, PSA 64.6, QED 0.53
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)Cc2ccc(Cl)c(F)c2)[C@@H]2[C@@H](N3CC[C@H](O)C3)CCC[C@@H]21
InChIKey: CRCNINUFPZHOIF-LDBRAYGESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human kappa-type opioid receptor expressed in HEK293 cells after 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 474, ALogP 1.48, HBA 5, HBD 1, PSA 81.16, QED 0.72
Compound (SMILES): CC(=O)N1CCC(n2nc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c3c2CCN(C(C)=O)C3)CC1
InChIKey: QUBRQSUHVSGWCC-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of Halo-tagged histone H3.3 binding to NanoLuc luciferase conjugated human CBP expressed in HEK293 cells after overnight incubation by BRET assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 551.64, ALogP 4.39, HBA 7, HBD 0, PSA 79.5, QED 0.48
Compound (SMILES): COc1ccc(-n2nc3c(N)nc(-c4ccccc4)cn3c2=O)cc1
InChIKey: WFRPWJSZLZFLKI-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 333.35, ALogP 2.14, HBA 7, HBD 1, PSA 87.44, QED 0.62
Compound (SMILES): CCCCCCCCCCCCCCCCN1CCN(CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1
InChIKey: LQCJZQHFMZDJRH-QIJAIAPFSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55040
Assay: Agonist activity at mouse NMUR1 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 2099.56
Compound (SMILES): Cn1nc(-c2cnc(N)c(-n3cnc4ccccc43)n2)nc1C1(c2ccccc2)CC1
InChIKey: YWIDMRZQZDODER-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.47, ALogP 3.27, HBA 8, HBD 1, PSA 100.33, QED 0.49
Compound (SMILES): O=C(CCCCn1cc(-c2ncnc3[nH]ccc23)cn1)NO
InChIKey: RWIIOYBVKNFELH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST tagged human HDAC6 (1 to 1215 residues) expressed in baculovirus infected insect cells using RHKKAc as substrate in presence of ATP
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 300.32, ALogP 1.5, HBA 6, HBD 3, PSA 108.72, QED 0.36
Compound (SMILES): O=C(C(=S)N1CCOCC1)c1ccccc1Cl
InChIKey: HILCGIQKNIGRSF-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human HL60 cells assessed as reduction in cell viability in serine repleted medium after 5 days by presto blue assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.75, ALogP 2.18, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): CC1(C)OCCN(c2cccc(-c3cc(-c4ccnn4CC(F)(F)F)c4c(N)ncnn34)c2)C1=O
InChIKey: LGBGHWVKSZPRCP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 485.47, ALogP 3.55, HBA 8, HBD 1, PSA 103.57, QED 0.47
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4cccs4)cc(-c4ccc(OC)cc4)c3c(=O)n12
InChIKey: PBNLXMUVJBVBKZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human membrane-associated carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 602.65, ALogP 3.66, HBA 12, HBD 1, PSA 160.77, QED 0.27
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CN(c2ccc(F)cc2)CC4)cn1
InChIKey: OTDHPYIOOXCZJI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110gamma (unknown origin) using PIP2 as substrate by HTRF assay
Measurement: Ki > 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 446.49, ALogP 2.31, HBA 9, HBD 1, PSA 97.7, QED 0.51
Compound (SMILES): Fc1cc(F)c2[nH]cc(Cc3c[nH]c4c(F)cc(F)cc34)c2c1
InChIKey: VOZFGFKTXNHCLF-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 in LPS-treated human THP-1 cell membrane assessed as stimulation of [35S]GTPgammaS binding incubated for 60 mins by liquid scintillation spectroscopy
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 318.27, ALogP 4.8, HBA 0, HBD 2, PSA 31.58, QED 0.5
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cnc3[nH]cc(-c4ccc(O)cc4)c3c2)cc1
InChIKey: KOMXYYABYRRJBD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin) using woodtide as substrate after 40 mins in presence of [gamma-33P]ATP by microbeta scintillation counting
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 379.44, ALogP 3.97, HBA 4, HBD 3, PSA 95.08, QED 0.5
Compound (SMILES): CC[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(C(F)(F)F)c1
InChIKey: LJQBTMVNFWIQQC-RYUDHWBXSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to MR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.26, ALogP 2.45, HBA 3, HBD 1, PSA 64.33, QED 0.91
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1C1=CCN(CCCNS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: PRHPYOCEQODHTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 494.06, ALogP 5.74, HBA 3, HBD 2, PSA 65.2, QED 0.32
Compound (SMILES): Cc1c(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)ccc[n+]1[O-]
InChIKey: NFUKLMJHYQPDNT-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK8/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 359.43, ALogP 2.8, HBA 6, HBD 1, PSA 92.15, QED 0.57
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CCN(C)C)c3)c(=O)n12
InChIKey: NIJFKIZOLGBDPD-INIZCTEOSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 473.61, ALogP 3.86, HBA 9, HBD 2, PSA 112.34, QED 0.42
Compound (SMILES): Cl.NC(=O)c1cccc([C@H]2CCN[C@@H]2C(=O)O)c1
InChIKey: HKWXNBGXTMYXGT-UXQCFNEQSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]-KA from recombinant homomeric rat GluK3a receptor expressed in baculovirus infected Sf9 insect cell membranes by scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 234.25, ALogP 0.32, HBA 3, HBD 3, PSA 92.42, QED 0.7
Compound (SMILES): Clc1cc(-c2ccn3c(CC4CC4)nnc3c2Cl)ccc1OC1CCOCC1
InChIKey: LOWXUZGNQAPILA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-JNJ46281222 from human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes after 60 mins by microbeta counting analysis
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 418.32, ALogP 5.21, HBA 5, HBD 0, PSA 48.65, QED 0.57
Compound (SMILES): N#Cc1c[nH]c2nccc(-c3cccc(Cl)c3)c12
InChIKey: VGFWVGLLMOIVFV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 1275 nM (pChEMBL 5.889999866485596)
Descriptors: MW 253.69, ALogP 3.75, HBA 2, HBD 1, PSA 52.47, QED 0.72
Compound (SMILES): Cc1cc(Nc2ccc(O)c([N+](=O)[O-])c2)nc(-c2ccccc2)n1
InChIKey: DPMCPGABBOYWTR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as potentiation of SN-38 induced cytotoxicity by measuring cell viability after 72 hrs by MTT assay
Measurement: EC50 = 62.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 322.32, ALogP 3.81, HBA 6, HBD 2, PSA 101.18, QED 0.43
Compound (SMILES): COc1ncc(-c2ccc3ncn([C@H]4CCN(CC5CC5)C4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: CIEPFNWWFNULHV-QFIPXVFZSA-N
Target: PI3-kinase subunit gamma/Phosphoinositide 3-kinase regulatory subunit 5 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WYR1
Assay: Inhibition of P110gamma/PIK3R5 (unknown origin) using L-alpha-phosphatidylinositol as substrate after 40 mins by ATP depletion assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 549.63, ALogP 4.06, HBA 8, HBD 1, PSA 106.42, QED 0.35
Compound (SMILES): OCCCc1nc(-c2ccc(F)cc2)c(-c2ccnc3[nH]ccc23)[nH]1
InChIKey: XOGIWVYJWYLFOL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M double 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 = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 336.37, ALogP 3.68, HBA 3, HBD 3, PSA 77.59, QED 0.52
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: WNYDECDZDPMHTD-UEJDMFTASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R 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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1016.17
Compound (SMILES): NC(=O)c1ccc(N[C@H]2CCCNC2)c2cc(-c3ccc(F)cc3)[nH]c12
InChIKey: WKBSJXTYLRNRCT-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by patch clamp assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 352.41, ALogP 3.24, HBA 3, HBD 4, PSA 82.94, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccc(Cl)cc43)S2)cc1
InChIKey: WIRNIVVIEUHIFY-NXVVXOECSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 462.94, ALogP 2.11, HBA 6, HBD 3, PSA 130.72, QED 0.6
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H](CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: CTAHFWMDGZQGAJ-QNGWXLTQSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 663.82, ALogP 7.47, HBA 5, HBD 1, PSA 88.07, QED 0.08
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2CNCCO2)cc1F
InChIKey: GZWLOGSZDRMFEX-UHFFFAOYSA-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 406.89, ALogP 2.14, HBA 7, HBD 3, PSA 92.35, QED 0.68
Compound (SMILES): C[N+](C)(C)CCc1cccc(OC(F)(F)F)c1.O=C[O-]
InChIKey: AVXXHJYZTXLKKD-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M3 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 248.27, ALogP 2.83, HBA 1, HBD 0, PSA 9.23, QED 0.74
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(N3CCNCC3)cn2)ncc1F
InChIKey: AMPDZRFNHCTPTF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 2235 nM (pChEMBL 5.650000095367432)
Descriptors: MW 454.58, ALogP 3.95, HBA 9, HBD 3, PSA 90.89, QED 0.52
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN[C@@H]2N3)cc1
InChIKey: ZIGIADNCAWZUAB-CTNGQTDRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate by Ellman's method
Measurement: Ki = 0.131 nM (pChEMBL 9.880000114440918)
Descriptors: MW 351.45, ALogP 4.42, HBA 4, HBD 3, PSA 62.39, QED 0.77
Compound (SMILES): O/N=c1\cc(-c2cc3sccc3cn2)oc2ccc(CCCN3CCOCC3)cc12
InChIKey: ZTEDNASHAWNBKQ-NCELDCMTSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing chimeric G protein assessed as increase in glutamate-induced calcium flux after 10 mins by Fluo4-AM dye based fluorescence assay
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 421.52, ALogP 4.26, HBA 7, HBD 1, PSA 71.09, QED 0.39
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(NCc2cc(-c3ccncc3)on2)c1
InChIKey: OTNWPJUPTWXBRM-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human PKCalpha active using MBP as substrate after 60 mins in presence of [gamma-32]ATP by scintillation counting
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 384.44, ALogP 4.28, HBA 5, HBD 2, PSA 80.05, QED 0.5
Compound (SMILES): O=C(NCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccc(-c2sccc2-c2cccc(C(F)(F)F)c2)cc1
InChIKey: TYWKEAGMNBCENW-IXXGIDSLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human A2A-AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 40 mins followed by forskolin addition measured after 30 mins by Alphascreen assay
Measurement: EC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 696.75, ALogP 5.25, HBA 11, HBD 5, PSA 154.65, QED 0.1
Compound (SMILES): O=C(CCCn1cc(-c2ncnc3[nH]ccc23)cn1)NO
InChIKey: LVXNAXQRQSQHDO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly[Glu:Tyr] as substrate in presence of [gamma-33P]-ATP
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 286.3, ALogP 1.11, HBA 6, HBD 3, PSA 108.72, QED 0.48
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(Oc2cncc(F)c2)cn2ncnc12
InChIKey: UQYDLTVGUNGXDW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.3, ALogP 2.84, HBA 7, HBD 1, PSA 94.3, QED 0.6
Compound (SMILES): N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc([C@H](O)C(F)(F)F)cc2)n1
InChIKey: QPBWRFLJCZNADY-UGFHNGPFSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrate preincubated for 30 mins followed by ATP addition measured after 120 mins by HTRF assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 409.37, ALogP 2.42, HBA 7, HBD 3, PSA 126.19, QED 0.7
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2cn(nn2)CCC[C@H](N)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: ATCZCKOSFHSQCK-YIZWONDUSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at EYFP-fused human MC5R expressed in HEK293 cells after 16 to 20 hrs by CRE-driven reporter assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1011.18
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccccn2)c1
InChIKey: CLJDPXABNNKLQL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulation of CB1 receptor (unknown origin) assessed as inhibition of CP55940-induced [35S]GTPgammaS binding
Measurement: IC50 = 2648 nM (pChEMBL 5.579999923706055)
Descriptors: MW 323.78, ALogP 5.05, HBA 2, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSC2=C(SC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CO)NC1=O)C(=O)NC2=O
InChIKey: ZOZLCFOXXNTLOT-WVEXBLHFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated K-Ras G12D mutant (unknown origin) assessed as reduction in SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP exchange after 1 hr by TR-FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 2656.12
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: MJXDRBVFYGXJGE-MFFNYUHFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: Kd = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 1010.21
Compound (SMILES): O=C1/C(=N/O)[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
InChIKey: CMOAVMXESDVBSR-SJOSXICLSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 363.42, ALogP 1.53, HBA 5, HBD 1, PSA 65.37, QED 0.43
Compound (SMILES): C=CCN1CC2=C(C1=O)C(c1ccc(C)cc1)c1c(n(CC)c(=O)[nH]c1=O)N2
InChIKey: SGYUNIXZZZQROD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BI-BODIPY binding to BRD4 bromodomain 1 (42 to 168 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence anisotropy assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 378.43, ALogP 1.7, HBA 5, HBD 2, PSA 87.2, QED 0.79
Compound (SMILES): COc1c(F)cccc1-c1ccc(CC(=O)N(C)c2nc(C)c(S(N)(=O)=O)s2)cc1
InChIKey: BKQQBLBVQOKEPG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human Carbonic anhydrase 12 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 449.53, ALogP 3.12, HBA 6, HBD 1, PSA 102.59, QED 0.62
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(-c3ccc(C)cc3)nn2)OC(C(=O)O)=C[C@@H]1O
InChIKey: NAJRQYDHGPOOTE-ZPKKHLQPSA-N
Target: Sialidase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WWR8
Assay: Inhibition of human N-terminal MBP-fused NEU4 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 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 432.43, ALogP -0.79, HBA 9, HBD 5, PSA 167.03, QED 0.38
Compound (SMILES): COC(=O)C1=C(Nc2ccccc2Cl)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: ASLGQVPNOSGBQR-DHDCSXOGSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha (unknown origin) pretreated for 30 mins followed by substrate addition measured after 5 hrs in presence of 1 mM ATP
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 395.8, ALogP 3.65, HBA 6, HBD 2, PSA 93.31, QED 0.4
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: YMCLJESYNLOGEG-IRLNSCPWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1695.06
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4cncnc4)cc23)CC[C@]1(C)N
InChIKey: KTNYQFCEHIXUFJ-UZLBHIALSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of His-tagged TYK2 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 379.47, ALogP 2.21, HBA 7, HBD 3, PSA 124.22, QED 0.64
Compound (SMILES): NC(=O)Cn1ncc2nccc(Nc3ccnc(-c4cc(F)ccc4F)c3)c21
InChIKey: TXIVBLWKCYZWRM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human Calu6 cells assessed as reduction in Smad2/3 phosphorylation
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 380.36, ALogP 3, HBA 6, HBD 2, PSA 98.72, QED 0.55
Compound (SMILES): Cc1ccccc1Oc1ccc(N2C[C@@H](C(F)(F)F)C[C@H]2CC(=O)O)cc1
InChIKey: UTUKFPDKSBWBCQ-HOCLYGCPSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 379.38, ALogP 5.02, HBA 3, HBD 1, PSA 49.77, QED 0.79
Compound (SMILES): N#Cc1ccc(/C=C2\C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H](O6)C2=O)cc1
InChIKey: AIVYYUDVPPCQIY-RLEPZMFISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69,593 from human kappa opioid receptor expressed in CHO cell membranes by microbeta scintillation counting analysis
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 454.53, ALogP 3.09, HBA 6, HBD 2, PSA 93.79, QED 0.69
Compound (SMILES): Cn1cc(C2=C(c3c(Cl)ccc4ccc(CN5CCC5)cc34)C(=O)NC2=O)c2ccccc21
InChIKey: COCXXLGXRJTCQZ-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 455.95, ALogP 4.76, HBA 4, HBD 1, PSA 54.34, QED 0.45
Compound (SMILES): Cn1nc(-c2cnc(N)c(-c3nnc(C(C)(C)C)o3)n2)nc1C1(c2ccccc2)CC1
InChIKey: SVVZLGTVPFWKPA-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 416.49, ALogP 3.28, HBA 9, HBD 1, PSA 121.43, QED 0.54
Compound (SMILES): CCNC(=O)N1C[C@H](C(=O)NO)[C@H](NS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: YVMPBMRPKVDOKJ-JTHBVZDNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 527.6, ALogP 1.94, HBA 7, HBD 4, PSA 149.96, QED 0.26
Compound (SMILES): N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1
InChIKey: PMXSQTYWBDXQET-YGRLFVJLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrate preincubated for 30 mins followed by ATP addition measured after 120 mins by HTRF assay
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 345.79, ALogP 2.48, HBA 6, HBD 2, PSA 105.96, QED 0.88
Compound (SMILES): COc1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)nc1
InChIKey: NMSFCJKPKSFPHS-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.34, ALogP 0.75, HBA 7, HBD 1, PSA 71.87, QED 0.87
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1ncc(OCc2c(F)c(OC)cc(OC)c2F)cn1
InChIKey: FSAPXEJFAWOTKO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using poly[Glu:Tyr] (4:1) as substrate measured after 120 mins in presence of [gamma33P]ATP by P81 ion exchange chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.45, ALogP 4.53, HBA 7, HBD 2, PSA 94.6, QED 0.46
Compound (SMILES): N#Cc1ccc(CCNCc2ccc3ccc(N)nc3c2)cc1Cl
InChIKey: KZMLSFIKJMMRRD-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 336.83, ALogP 3.67, HBA 4, HBD 2, PSA 74.73, QED 0.7
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(I)n(C3CCNC(=O)C3)c2n1
InChIKey: LKXSICYXJDCMQF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 453.07, ALogP 2.5, HBA 4, HBD 2, PSA 90.01, QED 0.69
Compound (SMILES): N/C(=N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccccn1
InChIKey: URBDEESKRCZDQU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse CB2R expressed in CHOK1 cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 577.5, ALogP 5.34, HBA 4, HBD 1, PSA 113.37, QED 0.25
Compound (SMILES): CCN(CCCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1OC
InChIKey: BUFPKICHFJPEEE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 394.52, ALogP 4.37, HBA 4, HBD 0, PSA 49.85, QED 0.42
Compound (SMILES): C#CCN(CCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1OC
InChIKey: QJIZLEFWPKILNV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 376.46, ALogP 3.21, HBA 4, HBD 0, PSA 49.85, QED 0.38
Compound (SMILES): C=CC(=O)NCc1cccc(Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)c1
InChIKey: UZKBSKDQSWFMCL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 25 mins by HTFR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 459.55, ALogP 5.55, HBA 5, HBD 3, PSA 82.7, QED 0.24
Compound (SMILES): CN1CCN(CC(=O)N(C)c2ccc(N/C(=C3\C(=O)Nc4ccc(C(=O)O)cc43)c3ccccc3)cc2)CC1
InChIKey: NOMBUNHXDWBICV-DQSJHHFOSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of full length recombinant human N-terminal His-tagged CHK1 expressed in baculovirus infected Sf9 insect cells using CHK peptide as substrate measured after 30 mins in presence of [gamma32P]ATP by liquid scintillation counting method
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 525.61, ALogP 3.53, HBA 6, HBD 3, PSA 105.22, QED 0.41
Compound (SMILES): CCNS(=O)(=O)C[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: IDDIQHDUGCPLIH-PHIMTYICSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 >= 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 323.42, ALogP 1.11, HBA 5, HBD 2, PSA 90.98, QED 0.83
Compound (SMILES): Cc1nncn1C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: OTBYFRPYPGESEE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 515.65, ALogP 3.81, HBA 10, HBD 1, PSA 100.88, QED 0.38
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC23CC4CC(C2)C(O)C(C4)C3)cc1F
InChIKey: LJAMVDAQMFBQJF-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -50 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 472.01, ALogP 4.34, HBA 6, HBD 3, PSA 91.32, QED 0.58
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CCCCNC1CCNCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: BLOHFKPUNFANKF-SXOMAYOGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 447.67, ALogP 3.6, HBA 5, HBD 3, PSA 52.22, QED 0.51
Compound (SMILES): CCOc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=S)c2cccc(Cl)c2)cc1
InChIKey: DNNWKNJHBAJUOL-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2D receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 496.07, ALogP 6.88, HBA 4, HBD 0, PSA 30.93, QED 0.32
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C/c2ccccc2/C=N/c2cccc(S(N)(=O)=O)c2)c1
InChIKey: DMCHSWGFRVWAFI-RNIAWFEPSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 9388 nM (pChEMBL 5.03000020980835)
Descriptors: MW 442.52, ALogP 2.48, HBA 6, HBD 2, PSA 145.04, QED 0.56
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCCCC3)cn2)n1
InChIKey: NASHAYHCDKSVRA-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 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 435.6, ALogP 5.39, HBA 8, HBD 2, PSA 78.86, QED 0.54
Compound (SMILES): Cc1c(Cl)c(OCC(=O)N2CCN(C)CC2)nc2sc(C(=O)NC3CC3)c(N)c12
InChIKey: TYTGOXSAAQWLPJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]UNSW-MK259 from human muscarinic acetylcholine receptor M2 expressed in CHOK9 cells after 3 hrs by liquid scintillation counting assay
Measurement: Kd = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 437.95, ALogP 1.89, HBA 7, HBD 2, PSA 100.79, QED 0.74
Compound (SMILES): Cc1cccc(CCS(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)c1
InChIKey: JJPNMXNPBPCTHG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase V106A mutant assessed as reduction in dTTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 350.83, ALogP 2.71, HBA 4, HBD 1, PSA 71.93, QED 0.79
Compound (SMILES): COc1ccc(C[C@H]2C[C@H]2CO)cc1OC
InChIKey: KNGUIYRTJMUWSR-QWRGUYRKSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by stopped-flow CO2 hydration method
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 222.28, ALogP 1.87, HBA 3, HBD 1, PSA 38.69, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N/N=C2\C(=O)Nc3ccc(Br)cc32)cc1
InChIKey: QREOIYJDLPWKLV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 9 expressed in Escherichia coli pretreated for 15 mins prior to testing by stopped-flow assay
Measurement: Ki = 64.8 nM (pChEMBL 7.190000057220459)
Descriptors: MW 454.33, ALogP 1.74, HBA 5, HBD 4, PSA 125.68, QED 0.41
Compound (SMILES): Fc1cc(-c2ccn3c(CC4CC4)nnc3c2Cl)ccc1NC1CC1
InChIKey: VKSZVIKJHUIIQE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-JNJ46281222 from human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes after 60 mins by microbeta counting analysis
Measurement: Ki = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 356.83, ALogP 4.72, HBA 4, HBD 1, PSA 42.22, QED 0.72
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC(CCN2CCN(c3ccc(F)cc3)CC2)CC1
InChIKey: DWGSRYAJPXSOJO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes after 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 482.63, ALogP 3.99, HBA 5, HBD 0, PSA 56.75, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: AUJGFSHEMLJHFI-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 529.61, ALogP 3.14, HBA 5, HBD 3, PSA 107.77, QED 0.42
Compound (SMILES): Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2OC(F)(F)F)C1
InChIKey: OBVPEWXALAKGHS-CZUORRHYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHOK1 cells assessed as reduction in orexin A-induced calcium flux preincubated followed by orexin A addition by FLIPR assays
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 419.4, ALogP 4.23, HBA 5, HBD 0, PSA 75.45, QED 0.74
Compound (SMILES): COC(=O)[C@]12CC[C@@H]([C@H](C)NC(C)=O)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: DHFQQSLQLNFUBK-MNISUIATSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive 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 Dixon plot method
Measurement: Ki = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 557.82, ALogP 6.7, HBA 5, HBD 1, PSA 81.7, QED 0.39
Compound (SMILES): C[C@@H]1CCN(C(=O)N2CC[C@@H](S(=O)(=O)c3cccc(O)c3)C2)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: DRPLWVJDEMQMEM-BSIFCXSSSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST tagged human recombinant JAK3 catalytic domain expressed in baculovirus using peptide substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by microfluidic assay
Measurement: IC50 = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 498.61, ALogP 2.48, HBA 7, HBD 2, PSA 122.73, QED 0.57
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIKey: UOHKZMQXEJGUES-HJWRWDBZSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full length His6-tagged PARP1 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 396.42, ALogP 1.77, HBA 4, HBD 2, PSA 95.74, QED 0.75
Compound (SMILES): COc1cc(CC#N)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: CKOFEFWHTQQMLF-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of ALK IR Anaplastic Lymphoma Kinase Activity: To measure the activity of the N2-(2-methoxyphenyl)pyrimidine derivative represented by formula 1 of the present invention to inhibit anaplastic lymphoma kinase (ALK) activity at enzyme level, the following experiment was performed by the same manner as described in experimental example 1 except that IR (Insulin Receptor) protein was used instead of ALK WT protein.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 486, ALogP 5.18, HBA 8, HBD 2, PSA 117, QED 0.45