lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCCn1ccc2cc(NC(=O)NCC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)ccc21
InChIKey: DPTSBAISJOGUJX-AHSSAWHLSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21(DE3) assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation using arachidonic acid as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 409.53, ALogP 4.84, HBA 3, HBD 3, PSA 83.36, QED 0.61
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)cc3OC(F)F)c12
InChIKey: LXSLZGZZNFWBMA-IBGZPJMESA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at mouse TLR7 by SEAP reporter gene based assay
Measurement: EC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 519.6, ALogP 3.29, HBA 10, HBD 4, PSA 132.37, QED 0.27
Compound (SMILES): N#Cc1ccc2c(CCNc3ccc(C(F)(F)F)cc3C(=O)O)c[nH]c2c1
InChIKey: ILMIYDPNAZCUKV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CDK2 (unknown origin) measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 373.33, ALogP 4.41, HBA 3, HBD 3, PSA 88.91, QED 0.62
Compound (SMILES): [2H]C([2H])(Cc1n[nH]c2ccc(OC)cc12)N(C)C
InChIKey: CPSSYKFYAHONTK-RJSZUWSASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in CHO cells measured after 140 secs by Fluo-4 dye based calcium mobilization assay
Measurement: EC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 219.29, ALogP 1.68, HBA 3, HBD 1, PSA 41.15, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)c(Cl)c3)C2)nc1
InChIKey: OZLZJWIFJUNZOL-LLVKDONJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 82.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 430.32, ALogP 2.44, HBA 5, HBD 3, PSA 117.42, QED 0.69
Compound (SMILES): O=C(NC1CCN(C(=O)CCl)CC1)c1cc(C2CC2)on1
InChIKey: OENTXAYVUCLRJQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of full length recombinant SMYD3 (unknown origin) measured at 24 hrs
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 311.77, ALogP 1.51, HBA 4, HBD 1, PSA 75.44, QED 0.86
Compound (SMILES): CC(C)(O)Cn1ccc2cc(Nc3ncc(C(F)(F)F)c(NC4CC5(CNC5)C4)n3)ccc2c1=O
InChIKey: CFRSNMKNBAXLCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate S1 and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 80.12 nM (pChEMBL 7.099999904632568)
Descriptors: MW 488.51, ALogP 3.49, HBA 8, HBD 4, PSA 104.1, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Nc2nc(-c3ccccc3)n(-c3ccc(Cl)cc3)n2)cc1
InChIKey: JUMVFSWBOHODCZ-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 phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 496.98, ALogP 3.6, HBA 6, HBD 3, PSA 132, QED 0.36
Compound (SMILES): CC(C)(O)CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NCCCCN)n3)ccc2C1
InChIKey: LPWSVHUTHUTIIH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate S1 and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 41.09 nM (pChEMBL 7.389999866485596)
Descriptors: MW 480.54, ALogP 3.44, HBA 7, HBD 4, PSA 116.4, QED 0.41
Compound (SMILES): C[n+]1ccccc1I
InChIKey: WTBMMENXWDHRKE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 C102S/C153S double mutant (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hrs by fluorescence based method
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 220.03, ALogP 1.12, HBA 0, HBD 0, PSA 3.88, QED 0.35
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3c(sc4nc(-c5ccc(NC(=O)Nc6cccc(C(F)(F)F)c6)cc5)nc(N5CCOCC5)c34)C2)c(O)cc1O
InChIKey: KPHZMYALYMLQQT-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) by kinase profiling assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 732.79, ALogP 7.59, HBA 9, HBD 4, PSA 140.15, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)Nc2ccc([Se][C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1
InChIKey: UZICFNNDQYSEFG-SFFUCWETSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 548.5
Compound (SMILES): NC(=O)c1ccn(-c2cccc(CN[C@H]3CCC[C@@H](Nc4ccc5[nH]ncc5c4)C3)c2)c(=O)c1
InChIKey: ZBKNTEIFLITACO-LEWJYISDSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by HTRF assay
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 456.55, ALogP 3.33, HBA 6, HBD 4, PSA 117.83, QED 0.34
Compound (SMILES): C[C@H]1CCN1c1nc(-c2cnn(CCN(C)C)c2)cc(C(F)(F)F)c1C#N
InChIKey: FFOJNNNTIITELY-LBPRGKRZSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human KHK-A preincubated for 15 mins followed by substrate addition and measured after 20 mins in presence of ATP by Rapidfire MS analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 378.4, ALogP 3, HBA 6, HBD 0, PSA 60.98, QED 0.8
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccc(-c5ccccc5)cc4)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: CKDXGAQHXBXSIL-HSZRJFAPSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 30 mins by mobility shift assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 587.64, ALogP 5.07, HBA 9, HBD 2, PSA 137.49, QED 0.26
Compound (SMILES): CN1CCN(c2ccnc(C(=O)N3CCC[C@H](C(=O)Nc4cccc(-c5ccc6c(c5)C(=O)NC6)c4)C3)c2)CC1
InChIKey: OYWGFOXQBJYTIR-DEOSSOPVSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Binding affinity to N-terminal his6-tagged 53BP1 (1484 to 1603 residues) (unknown origin) expressed in Rosetta2 BL21 (DE3) pLysS competent cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 538.65, ALogP 3.23, HBA 6, HBD 2, PSA 97.88, QED 0.52
Compound (SMILES): CC(=O)c1ccc(F)c(-c2ccc(C[C@@H](C(=O)N[C@@H](C)C(=O)O)N3Cc4cc(Br)ccc4C3=O)cc2)c1
InChIKey: OIZONSTWGHXIOF-MQNRADLISA-N
Target: Syntenin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00560
Assay: Binding affinity to full length N-terminal GST-tagged human syntenin-1 expressed in Escherichia coli ER2566 assessed as dissociation constant by ITC analysis
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 567.41, ALogP 4.61, HBA 4, HBD 2, PSA 103.78, QED 0.39
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)CCCc2ccccc21
InChIKey: OSPHWFZBBXCYSD-NTCAYCPXSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF enolase activity using phenylpyruvate as substrate
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 264.32, ALogP 3.99, HBA 2, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): COC[C@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)c1ccccc1
InChIKey: YORVMWUGDVGXOQ-STKCSNAVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.46, ALogP 3.1, HBA 6, HBD 2, PSA 75.61, QED 0.67
Compound (SMILES): O=C1Nc2ccc(NCc3cccc(F)c3F)cc2/C1=C/c1ccc[nH]1
InChIKey: LDZBOGVYEIYZFK-YBEGLDIGSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant TRKA G595R mutant (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 351.36, ALogP 4.4, HBA 2, HBD 3, PSA 56.92, QED 0.61
Compound (SMILES): Cc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)ccc1-c1ccc(CC(=O)O)cc1
InChIKey: NTVSAQRFFOBFIV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) expressed in human HepG2 cells co-transfected with human RXR assessed as luciferase activity incubated for 24 hrs by cell-based luciferase assay
Measurement: EC50 = 1543 nM (pChEMBL 5.809999942779541)
Descriptors: MW 508.4, ALogP 7.71, HBA 4, HBD 1, PSA 72.56, QED 0.26
Compound (SMILES): CNc1nc(NCCc2ccc(O)cc2)nc2c1nc(-c1cccs1)n2[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: CVRVBIRSXOZJMD-SOIKWTOOSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of DPCPX from recombinant human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by beta scintillation counter analysis
Measurement: Ki = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 484.61, ALogP 2.92, HBA 11, HBD 5, PSA 128.35, QED 0.27
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H]2NC(=O)[C@H](CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: ZLPRUWGRQMHFIY-XTYQKSJHSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Binding affinity to human VEGF (13 to 107 residues) expressed in Escherichia coli Rosetta (DE3) cells assessed as dissociation constant at 37 degreeC by isothermal titration calorimetry analysis
Measurement: Kd = 1027 nM (pChEMBL 5.989999771118164)
Descriptors: MW 3173.68
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1cc(C(=O)c2ccccc2Cl)c[nH]1
InChIKey: TWLOTTFBGNKEMS-ODLFYWEKSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human KAT3B (1287 to 1673 residues) using histone H3 peptide and [3H]-acetyl-coA as substrates incubated for 1 hrs by liquid scintillation counter analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 433.85, ALogP 4.4, HBA 4, HBD 2, PSA 102.83, QED 0.46
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4cccc(Br)c4)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: KWBSRHXEGQKPAM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 2286.3 nM (pChEMBL 5.639999866485596)
Descriptors: MW 636.94, ALogP 6.23, HBA 9, HBD 4, PSA 134.67, QED 0.16
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(N3CC(O)C3)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: MKCRMYBGJIPMII-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 in human KIT225 cells assessed as reduction of IFNalpha induced STAT1 phosphorylation by AlphaLISA assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 502.54, ALogP 1.7, HBA 12, HBD 4, PSA 155.24, QED 0.28
Compound (SMILES): COc1cc(-c2cnc3cc(N4CC(F)(F)C4)ccn23)cc(OC(F)F)c1C(=O)NC1CC1
InChIKey: KZVDQIXBUFBWLM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of full length human SIK2 using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 464.42, ALogP 3.96, HBA 6, HBD 1, PSA 68.1, QED 0.54
Compound (SMILES): COc1cccc(Cn2nc(CNCc3cccc(Oc4ccccc4)c3)c3c4cc(OC)c(OC)cc4c(-c4ccccc4Cl)nc32)c1
InChIKey: RVZBGAHDZWJJBT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inverse agonist activity at human DOR expressed in human HTLA cells assessed as beta arrestin-2 recruitment by ONE-Glo luciferase assay
Measurement: EC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 671.2, ALogP 9.06, HBA 8, HBD 1, PSA 79.66, QED 0.14
Compound (SMILES): COc1ccccc1CNC(=O)CSc1c[nH]c2ccccc12
InChIKey: TXCHUBHNNMCEIA-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp transfected in human A549 cells incubated for 24 hrs by CCK-8 assay
Measurement: EC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 326.42, ALogP 3.59, HBA 3, HBD 2, PSA 54.12, QED 0.68
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2cc(-c3ccc(C(F)(F)F)cc3)ncc2O)cc1
InChIKey: LLWDTYGBWANFGR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged recombinant human HDAC1 expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 13.05 nM (pChEMBL 7.880000114440918)
Descriptors: MW 431.37, ALogP 3.52, HBA 5, HBD 4, PSA 111.55, QED 0.36
Compound (SMILES): CCNC(=O)c1ccc2c(C3CCN(CC4(O)CCCCC4)CC3)c(C)nn2c1
InChIKey: NKTHHBUWZQBUIU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG assessed as inhibition constant by patch-clamp assay
Measurement: Ki = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 398.55, ALogP 3.27, HBA 5, HBD 2, PSA 69.87, QED 0.81
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1cccc(F)c1F
InChIKey: OYUZKVJJAAINPQ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 569.57, ALogP 3.52, HBA 9, HBD 3, PSA 155.39, QED 0.23
Compound (SMILES): CCNC(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCN(C[C@@H](O)c2ccc(Cl)cc2)CC1
InChIKey: URDWEWAPLOEYQL-OAQYLSRUSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Binding affinity to human his-tagged recombinant YEATS1 expressed in Escherichia coli assessed as inhibition constant using biotin tagged lysine 27-crotonylated histone H3 peptide as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by FRET analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 442.95, ALogP 3.1, HBA 5, HBD 3, PSA 90.36, QED 0.55
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2nc3cc(Cl)cc(F)c3[nH]2)n1)S(C)(=O)=O
InChIKey: QDOBOOXEUHHHIB-UHFFFAOYSA-N
Target: SRSF protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78362
Assay: Inhibition of human SRPK2 using GRSRSRSRSR as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 461.91, ALogP 3.22, HBA 7, HBD 2, PSA 116.76, QED 0.45
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCC(OC(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)CC1
InChIKey: AULFNEAZEPCQGB-VMPITWQZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using 6-carboxyfluorescein peptide as substrate preincubated with compound followed by substrate addition by electrophoretic mobility shift assay
Measurement: IC50 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 479.58, ALogP 2.86, HBA 6, HBD 3, PSA 117, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(NC2=CC(c3ccco3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIKey: JTIQRJKTATWBIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 474.52, ALogP 1.66, HBA 7, HBD 3, PSA 165.8, QED 0.49
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)C(N(CCCO)C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: UKOXIRMIMDMSMA-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-ditolylguanidine from human sigma 2 receptor/TMEM97 transfected in HEK293 cells assessed as inhibition constant in the presence of (+)-pentazocine by competition binding assay
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 465.64, ALogP 4.62, HBA 5, HBD 1, PSA 56.25, QED 0.59
Compound (SMILES): Cc1[nH]c(=O)c(CNC(=O)c2cc(-c3cn(C)c(=O)c4[nH]ccc34)cc3c2ccn3CC2CCCCC2)c2c1CCCC2
InChIKey: DHXDHFAHLNSDDF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by HTRF analysis
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 577.73, ALogP 5.87, HBA 5, HBD 3, PSA 104.68, QED 0.23
Compound (SMILES): CS(=O)(=O)Nc1cccc2ccc(C(=O)O)nc12
InChIKey: SVKQXDHXQSILJA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to human recombinant MMP-2 CD assessed as inhibition constant using OMNIMMP as substrate incubated for 30 mins by fluorescence based analysis
Measurement: Ki = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 266.28, ALogP 1.3, HBA 4, HBD 2, PSA 96.36, QED 0.87
Compound (SMILES): COCCOc1ccc(-c2cc3c(N(C)Cc4ccccc4)ncnc3[nH]2)cc1
InChIKey: YERPHLXVKKTPGK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 388.47, ALogP 4.29, HBA 5, HBD 1, PSA 63.27, QED 0.46
Compound (SMILES): Cc1ccc(Sc2cc(C(=O)N3Cc4ccc(OCCC[N+](C)(C)Cc5ccccc5)cc4C3)ccc2O)cc1C.O=C([O-])C(F)(F)F
InChIKey: PORQFFGHTQUJHU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity HSP90beta (unknown origin) incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 567.78, ALogP 7.36, HBA 4, HBD 1, PSA 49.77, QED 0.16
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: YOTHJPUIPYRPFD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 152.6 nM (pChEMBL 6.820000171661377)
Descriptors: MW 508.41, ALogP 5.08, HBA 4, HBD 2, PSA 81.33, QED 0.39
Compound (SMILES): CCOc1cc(F)c2c(-c3ccc(C(=O)O)c(C4CCCC4)c3)ncnc2c1
InChIKey: VAYOUJHNIZVWCA-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5S9
Assay: Inhibition of CaMKK1 (unknown origin) incubated for 20 mins in presence of kinase tracer 236 by TR-FRET
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 380.42, ALogP 5.19, HBA 4, HBD 1, PSA 72.31, QED 0.66
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(Cl)cc2)C[C@@H]1F
InChIKey: YGOMDEPURZKKQR-ZWKOTPCHSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 458.5 nM (pChEMBL 6.340000152587891)
Descriptors: MW 415.9, ALogP 3.6, HBA 4, HBD 3, PSA 73.05, QED 0.59
Compound (SMILES): COc1cc(OCCNCCCF)ccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)F
InChIKey: OXMZHZIRZGMBCB-WGDIFIGCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as downregulation of ERaplha by multiplexed assay
Measurement: IC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 475.56, ALogP 5.11, HBA 4, HBD 2, PSA 49.52, QED 0.38
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)nc3OC)c12
InChIKey: HNQZUEKYIIHLCQ-SFHVURJKSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at mouse TLR7 by SEAP reporter gene based assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 484.61, ALogP 2.09, HBA 11, HBD 4, PSA 145.26, QED 0.3
Compound (SMILES): C=CC(=O)N1CCC(c2cc3c(Oc4ccc(NC(=O)NC5CC5)c(Cl)c4)ccnc3cc2OC)CC1
InChIKey: RJOWKASSFBQDER-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 521.02, ALogP 5.87, HBA 5, HBD 2, PSA 92.79, QED 0.38
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2C[C@@H]2CCCN(C(=O)C3CCOCC3)C2)cn(C)c1=O
InChIKey: IUKRPJIDHSVQSW-LJQANCHMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 448.57, ALogP 3.38, HBA 6, HBD 0, PSA 69.36, QED 0.61
Compound (SMILES): Cn1ncc2c(NC3CC4(CC(O)C4)C3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: ZHINLWPYLVSINL-NKUFWVAESA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 393.5, ALogP 2.19, HBA 8, HBD 4, PSA 113.91, QED 0.51
Compound (SMILES): COc1cc(-n2cnc3cc(N4CCOCC4)ccc32)cc(OC)c1C(=O)NCC(F)(F)F
InChIKey: RJLWSBWYWAAETQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of full length human SIK2 using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 116.8 nM (pChEMBL 6.929999828338623)
Descriptors: MW 464.44, ALogP 3.17, HBA 7, HBD 1, PSA 77.85, QED 0.6
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1nccs1)c1nnc(C)n1-2
InChIKey: KJELUAWXBXCFLU-INIZCTEOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 483.02, ALogP 5.28, HBA 8, HBD 1, PSA 85.06, QED 0.43
Compound (SMILES): O=C(c1cccc(CNc2n[nH]c3ccccc23)c1)N1CCN(C(=O)c2cc(C(F)(F)F)ccc2F)CC1
InChIKey: TYXRUUASBLANFA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 4465 nM (pChEMBL 5.349999904632568)
Descriptors: MW 525.51, ALogP 4.93, HBA 4, HBD 2, PSA 81.33, QED 0.36
Compound (SMILES): COc1cncc(-c2c[nH]c3ncc(NCc4cc(F)cc(F)c4)cc23)c1
InChIKey: WBRWZLZEWWHLAK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human full length recombinant DYRK1A assessed as remaining activity using RRRFRPASPLRGPP as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 1321 nM (pChEMBL 5.880000114440918)
Descriptors: MW 366.37, ALogP 4.52, HBA 4, HBD 2, PSA 62.83, QED 0.54
Compound (SMILES): O=C(c1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)ccc1F)N1CCN(C2CCCC2)C(=O)C1
InChIKey: GMJHIXVSXIAXBU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant PARP2 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 464.5, ALogP 2.1, HBA 5, HBD 1, PSA 95.48, QED 0.64
Compound (SMILES): O=c1cc(OCCCNC2CCN(Cc3ccccc3)CC2)c2ccc(-c3ccncc3)cc2o1
InChIKey: WNFTUZGKFIWNNI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 469.59, ALogP 4.88, HBA 6, HBD 1, PSA 67.6, QED 0.28
Compound (SMILES): COc1ccc(-c2cc(C(=O)N[C@H]3CCCN(C)C3)nn2C)cc1
InChIKey: TVFQVBXCEQVUCF-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4/beta2 nAChR expressed in HEK293 cells assessed as nicotine-induced intracellular calcium release incubated for 15 mins by FLIPR analysis
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 328.42, ALogP 1.92, HBA 5, HBD 1, PSA 59.39, QED 0.93
Compound (SMILES): Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4ccc(Cl)cc4Cl)CC3)ncnc12
InChIKey: CBXIHNDGDNUJHG-AWEZNQCLSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 500.48, ALogP 4.11, HBA 7, HBD 1, PSA 78.43, QED 0.55
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCCCOC(=O)CC(=O)Cc1ccccc1Oc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: OOTJGEORJHEDLJ-MHZLTWQESA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 599.57, ALogP 4.91, HBA 9, HBD 3, PSA 171.68, QED 0.08
Compound (SMILES): CN1CCN(c2ncnc3nn(-c4ccc(C(F)(F)F)cc4)cc23)C[C@H]1C(=O)NCc1ccc2sccc2c1
InChIKey: ZXBNPADWSUISJZ-QFIPXVFZSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Displacement of FP-probe ZN-2-102 from C-terminal His6-tagged wild type human NAMPT rear channel assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 551.6, ALogP 4.49, HBA 8, HBD 1, PSA 79.18, QED 0.35
Compound (SMILES): COc1ccc2/c(=N/O)cc(C(=O)N3CCN(S(=O)(=O)c4ccccc4Cl)CC3)oc2c1
InChIKey: SAWSPRXEZZIJDP-HAVVHWLPSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma treated human HeLa cells incubated for 48 hrs by absorbance based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.93, ALogP 2.53, HBA 7, HBD 1, PSA 112.65, QED 0.46
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N3CCc4cc(C)ccc43)cc2)[C@H]1NC(C)=O
InChIKey: CNXZLXLHBKMNQX-WIIGKZCBSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus A/Babo1/36/2005 (H3N2) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 505.66, ALogP 4.64, HBA 5, HBD 3, PSA 90.9, QED 0.44
Compound (SMILES): Cc1cc(OCCc2ccc[n+]([O-])c2)cc(C)c1C
InChIKey: BMXOVJVTHAQWBI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 257.33, ALogP 2.87, HBA 2, HBD 0, PSA 36.17, QED 0.62
Compound (SMILES): O=C(NC(C(=O)N1CC[C@H](CO)C1)c1cccc(C(F)(F)F)c1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: LCEWQOMOXRZVDZ-KEJDIYNNSA-N
Target: NKGD2-ULBP6 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q5VY80
Assay: Inhibition of NKG2D (unknown origin)/ULBP6 (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 550.5, ALogP 5.7, HBA 3, HBD 2, PSA 69.64, QED 0.39
Compound (SMILES): O=C1NCc2ccccc2-c2cc(c(F)cc2F)NS(=O)(=O)c2cc1cc(Cl)c2O
InChIKey: IHUOHJDNYCBQBU-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Binding affinity to ACLY (unknown origin) assessed as dissociation constant
Measurement: Kd = 376.2 nM (pChEMBL 6.420000076293945)
Descriptors: MW 450.85, ALogP 4.04, HBA 4, HBD 3, PSA 95.5, QED 0.48
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)NCCCCCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)nc5)ncc34)nn2C2CCOCC2)C1
InChIKey: AXPGRWCCCLWKQJ-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Induction of p300 degradation in human RS4-11 cells incubated for 4 hrs by Western blot assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 851.96, ALogP 5.22, HBA 12, HBD 3, PSA 197.82, QED 0.1
Compound (SMILES): O=C(NC1CCCC1)c1cc(-c2cccc(O)c2)on1
InChIKey: CEZGGAJUJYRTLE-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of MLLT1 YD domain (unknown origin) assessed as disruption of histone peptide binding using histone peptide as substrate by HTRF assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 272.3, ALogP 2.72, HBA 4, HBD 2, PSA 75.36, QED 0.9
Compound (SMILES): Cc1ccc(C2=C(c3cn(CCCn4ccnc4)c4ccccc34)C(=O)NC2=O)cc1
InChIKey: CNEFTZVVRHUDCJ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase activity assessed as fluorescence using H-Gln-AMC substrate
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 410.48, ALogP 3.8, HBA 5, HBD 1, PSA 68.92, QED 0.49
Compound (SMILES): O=C1NC(NC2CCCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: VGWCJGBQHCMHNJ-QPEQYQDCSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.4, ALogP 2.66, HBA 5, HBD 2, PSA 66.38, QED 0.84
Compound (SMILES): O=C(Nc1ccccc1Cl)N1CCN(C(=O)c2ccc(CNc3n[nH]c4ccccc34)cc2)CC1
InChIKey: LSOFLHQCDMMLMZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 618.9 nM (pChEMBL 6.210000038146973)
Descriptors: MW 488.98, ALogP 4.82, HBA 4, HBD 3, PSA 93.36, QED 0.38
Compound (SMILES): N[C@@H]1Cc2ccccc2C12CCN(c1cnc3c(N4CCCc5ncccc54)n[nH]c3n1)CC2
InChIKey: IPUGYWBSZWTMTM-OAQYLSRUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by electrophysiological analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 452.57, ALogP 3.25, HBA 7, HBD 2, PSA 99.85, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccc(/C=C/C(=O)NO)cc3)CC1)C2
InChIKey: YDGCPLJSOWXJQC-BQYQJAHWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 464.56, ALogP 3.88, HBA 6, HBD 2, PSA 88.1, QED 0.35
Compound (SMILES): C[C@@H](CC(=O)NC[C@H](Cc1ccc(O)cc1)N(C)C)c1ccccc1
InChIKey: XDJWETHIUZQSGZ-LPHOPBHVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: KOR beta-Arrestin Agonist and Antagonist Assays: KOR β-Arrestin Agonist and Antagonist assays were preformed using the Tango OPRK1-bla U2OS cells from Invitrogen and purchased from ThermoFisher, catalog number K1576. The cells were used according to the manufacturer suggested instructions.
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 340.47, ALogP 3.17, HBA 3, HBD 2, PSA 52.57, QED 0.78
Compound (SMILES): CCC(=O)N[C@@H]1CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)CCCN/C(N)=N/C(=O)NCCCCNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: UDAUUIJOQIYHBS-JFCYTAHASA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [3H]propionyl-pNPY from human Y2R expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1192.39
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN/C(N)=N/C(=O)NCCCCNC(=O)[C@@H](N)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JPOOIPCJAFXCKZ-HNBLRUEUSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [3H]propionyl-pNPY from human Y2R expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1136.33
Compound (SMILES): COC(=O)C(Cc1ccccc1I)NC(=O)CN(Cc1ccccc1)C(=O)OC(C)(C)C
InChIKey: TUGDQIGXMLHXSL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human DOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 552.41, ALogP 3.93, HBA 5, HBD 1, PSA 84.94, QED 0.4
Compound (SMILES): O=C1Nc2cc(CS(=O)(=O)c3c(Cl)cccc3Cl)ccc2S/C1=C\c1ccc(O)c([N+](=O)[O-])c1
InChIKey: VFLPOFHPMNYCOH-JMIUGGIZSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 537.4, ALogP 5.67, HBA 7, HBD 2, PSA 126.61, QED 0.24
Compound (SMILES): CC1C(=O)N(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCc2cc(Cl)c(Oc3ccsc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: XVUYJLNRCGTERH-ZYALHISHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Mus musculus
UniProt: P28843
Assay: Inhibition of mouse serum DPP4 assessed as cleavage of substrate by measuring AMC release using Gly-Pro-AMC as substrate by fluorescence based microplate reader assay
Measurement: IC50 = 54.8 nM (pChEMBL 7.260000228881836)
Descriptors: MW 1251.26
Compound (SMILES): COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4(F)F)cn3)CC2)cc1
InChIKey: GLKJXMSLKUEYGJ-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 601.65, ALogP 4.34, HBA 7, HBD 1, PSA 115.63, QED 0.38
Compound (SMILES): O=C1NC(N[C@@H]2CCCC[C@@H](O)C2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: WHPORTUXBLFUPA-FYVPPRJRSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 356.45, ALogP 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): Cc1cnc(Nc2ccc(CCNC(=O)/C=C/C(=O)c3ccccc3)cc2)nc1-c1cnn(C(C)C)c1
InChIKey: YGLHLIODDXJGFV-BUHFOSPRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 in human MOLM-13 cells
Measurement: IC50 = 882.4 nM (pChEMBL 6.050000190734863)
Descriptors: MW 494.6, ALogP 5.07, HBA 7, HBD 2, PSA 101.8, QED 0.24
Compound (SMILES): C[C@@H]1C[C@@H](NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CCN1C
InChIKey: WZNBROSXRNFARP-IBGNWTHFSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using fluorescein-poly GT and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 40 mins by LanthaScreen assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 470.53, ALogP -0.37, HBA 11, HBD 4, PSA 156.58, QED 0.4
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1cc(F)c(N2CCC3(CCOCC3)C2)c(F)c1
InChIKey: ALFZBAFPSSHPKA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wildtype full length LRRK2 in HEK293 cells
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 410.47, ALogP 4.73, HBA 4, HBD 1, PSA 54.04, QED 0.68
Compound (SMILES): Cc1cc2n3c(c[nH]c(=O)c13)CN(C(=O)c1ccc3ccccc3c1)c1ccc(CS(C)(=O)=O)cc1-2
InChIKey: GZEDEKFDZMUCGJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using biotinylated H4 peptide as substrate preincubated for 15 mins followed by SA-Tb and GST-XL665 addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 497.58, ALogP 4.46, HBA 5, HBD 1, PSA 91.72, QED 0.4
Compound (SMILES): CCCCCc1cc(O)c(C/C=C(\C)CCC(O)C(C)(C)O)c(O)c1C(=O)O
InChIKey: DXMRIITZCLCWPZ-NTEUORMPSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 transfected in HEK293 cells assessed as inhibition of icilin induced increase in intracellular Ca2+ concentration preincubated for 5 mins followed by icilin stimulation by Fluo4-AM dye based assay
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 394.51, ALogP 3.93, HBA 5, HBD 5, PSA 118.22, QED 0.29
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@H]3CC[C@H]3O)cnn12
InChIKey: HWIBSYLXLSDVCS-GOEBONIOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Binding affinity to JAK3 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 464.46, ALogP 1.45, HBA 10, HBD 4, PSA 138.47, QED 0.34
Compound (SMILES): CN1CCC=C(c2n[nH]c3c(Cl)ccc(F)c23)C1
InChIKey: FNKNXXOTYSIXJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-LSD form 5-HT2A (unknown origin) expressed in Flp-In-T-Rex-293 membrane by Microbeta scintillation counting analysis
Measurement: Ki = 84.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 265.72, ALogP 3.07, HBA 2, HBD 1, PSA 31.92, QED 0.86
Compound (SMILES): C[C@H]1C[C@@H](N)CN(c2ncnc3[nH]c(Cl)c(-c4cccc(C#N)c4Cl)c23)C1
InChIKey: FRBVUOIUPMIQTN-CMPLNLGQSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of full length C-terminal his6-tagged human recombinant PKCtheta using -FAMRFARKGSLRQKNV-COOH peptide as substrate preincubated with enzyme and ATP for 20 mins followed by substrate addition and measured after 1 hrs by microfluidic mobility shift assay
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 401.3, ALogP 3.98, HBA 5, HBD 2, PSA 94.62, QED 0.68
Compound (SMILES): CC[C@@H](CO)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: MFLKPCAUPXBTPC-IUIMMGEKSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 316.39, ALogP 1.48, HBA 6, HBD 3, PSA 86.61, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=O)Nc3ccc(Oc4ccccc4)cc3)C2)nc1
InChIKey: QXQVZTZWBBZTHB-KRWDZBQOSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5354 nM (pChEMBL 5.269999980926514)
Descriptors: MW 453.52, ALogP 2.92, HBA 6, HBD 3, PSA 126.65, QED 0.53
Compound (SMILES): COc1cccc2c1nc(N)n1nc([C@H]3C[C@H](c4ncc(C(C)(C)N)cc4Cl)C3)nc21
InChIKey: UFKYQTROIBEYAD-HAQNSBGRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at Adenosine A2a receptor (unknown origin)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 437.94, ALogP 3.77, HBA 8, HBD 2, PSA 117.24, QED 0.5
Compound (SMILES): CC(C)c1cc(N[C@H]2C[C@H](N)C2)n2ncc(Cl)c2n1
InChIKey: YEICYJWJJGDZLA-KYZUINATSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/Cyclin A preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 2608 nM (pChEMBL 5.579999923706055)
Descriptors: MW 279.77, ALogP 2.41, HBA 5, HBD 2, PSA 68.24, QED 0.91
Compound (SMILES): Cl.N#Cc1cc2cccc(C(=O)N[C@@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)c2[nH]1
InChIKey: JRGZLOAMQVMABA-MRFVOJSPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human delta opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 12.05 nM (pChEMBL 7.920000076293945)
Descriptors: MW 510.59, ALogP 3.11, HBA 6, HBD 4, PSA 121.61, QED 0.43
Compound (SMILES): COCCC(=O)N1CCC(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: ZWPVOADZQCQUKW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor in HEK293T cells assessed as G beta-gamma release from G alpha oA using coelenterazine h as substrate pretreated with substrate followed by compound addition measured after 10 mins by BRET analysis
Measurement: EC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 442.43, ALogP 4.17, HBA 4, HBD 0, PSA 36.02, QED 0.61
Compound (SMILES): COc1ccc2nc(NC(=O)c3cc(C)n(-c4sc(C)cc4C#N)c3C)[nH]c2c1
InChIKey: HGIMQJMGWCFYPE-UHFFFAOYSA-N
Target: Putative pre-mRNA-splicing factor ATP-dependent RNA helicase DHX32 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7V1
Assay: Inhibition of N-terminal thioredoxin-tagged human recombinant DHX32 transformed in Escherichia coli BL21(DE3)pLysS cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.48, ALogP 4.47, HBA 6, HBD 2, PSA 95.73, QED 0.52
Compound (SMILES): COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1
InChIKey: UCKDTCZSOLMOMQ-OXQOHEQNSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin) biotinylated H4 (1 to 25)-GSGSK peptide as substrate incubated for 1 hr in presence of acetyl-coA by AlphaLISA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 501.51, ALogP 3.99, HBA 5, HBD 2, PSA 100.21, QED 0.55
Compound (SMILES): C=CC(=O)Nc1cc(/C=C/[C@H]2CC[C@H](C(F)(F)F)CC2)c(OC)nn1
InChIKey: IQYWJIHIOUWSFF-CYFBHIGMSA-N
Target: Transcriptional enhancer factor TEF-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99594
Assay: Inhibition of His-tagged TEAD3 (unknown origin) preincubated for 30 mins followed by biotinylated lipid pocket addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 355.36, ALogP 3.99, HBA 4, HBD 1, PSA 64.11, QED 0.81
Compound (SMILES): O=C1C(c2ccc(O)c(O)c2)=C2C(=C(c3ccc(O)c(O)c3)C(=O)N2CCc2ccc(O)c(O)c2)c2cc(O)c(O)cc21
InChIKey: BNZOVHKKRFLCEZ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of N-terminal GST-tagged human recombinant CK1delta (1 to 294 residues) expressed in Escherichia coli incubated for 60 mins in presence of ATP by Kinase-glo luminescent assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 581.53, ALogP 3.93, HBA 10, HBD 8, PSA 199.22, QED 0.16
Compound (SMILES): O=C(NCc1ccncc1)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: JVKRAIYEGQQWTP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.58, ALogP 3.53, HBA 5, HBD 2, PSA 83.56, QED 0.69
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: GFXVHTVYMKIOIT-ZXYZSCNASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity against mouse MC5R expressed in HEK293 cells assessed as increase in cAMP level incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 799.71, ALogP 0.68, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): N[C@H](CO)Cc1nc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)no1
InChIKey: WTLHYZBMCZYJLW-NSHDSACASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-Dofetilide from hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.76, ALogP 2.58, HBA 7, HBD 2, PSA 107.29, QED 0.69