lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: BADSWYIEDNZIEB-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of mouse recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 376.94, ALogP 3.21, HBA 5, HBD 2, PSA 74.07, QED 0.78
Compound (SMILES): COc1cc([C@@H]2Oc3c(O)cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)cc3[C@H]2CO)ccc1O
InChIKey: SFNRHEPTJDJBPD-FATZIPQQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase assessed as reduction in dopachrome formation using L-DOPA substrate by UV-Vis spectrophotometry
Measurement: IC50 = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 480.43, ALogP 3.21, HBA 10, HBD 6, PSA 170.05, QED 0.25
Compound (SMILES): O=C(CN1[C@@H]2CC[C@@H]1CC(c1cccc(O)c1)C2)C1CCCCC1
InChIKey: RGJGNTYKDCKUBN-RTBURBONSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPN from recombinant human delta opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 327.47, ALogP 4.25, HBA 3, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4c3OC(F)(F)O4)CC1)CCCC2.Cl
InChIKey: QRYCBQBESQSXCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) after 10 mins by calcium 5 dye based FLIPR assay
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 432.47, ALogP 2.57, HBA 7, HBD 0, PSA 59.83, QED 0.74
Compound (SMILES): Cc1ccccc1NC(=O)C[C@@H](C)C(=O)N[C@@H]1C(=O)N2CCCN2Cc2ccccc21
InChIKey: XQKRRUYFPCAHGD-VGSWGCGISA-N
Target: Signal peptide peptidase-like 2A (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJF9
Assay: Inhibition of mouse SPPL2a in A20 cells assessed as CD74/p8 accumulation by flow cytometry
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 420.51, ALogP 2.78, HBA 4, HBD 2, PSA 81.75, QED 0.78
Compound (SMILES): Cn1cc(-c2ccncc2)c2ccncc21
InChIKey: TWAVZLGPPFVXAY-UHFFFAOYSA-N
Target: Nuclear factor of activated T-cells, cytoplasmic 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95644
Assay: Induction of nuclear translocation of human GFP-tagged NFATc1 expressed in virus infected primary human skeletal muscle myoblasts after 3 hrs by DAPI staining based assay
Measurement: EC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 209.25, ALogP 2.64, HBA 3, HBD 0, PSA 30.71, QED 0.62
Compound (SMILES): CC(C)(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](COCc2ccccc2)NC(=O)CN(CCCc2ccc(F)cc2F)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cscn2)NC1=O
InChIKey: ONBLFYRZNQPUFU-UNWHFORBSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Modulation of ProLink-fused human CXCR7 expressed in CHOK1 cell membranes assessed as induction of EA-tagged beta-arrestin recruitment after 30 mins by chemiluminescence method
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 914.09, ALogP 4.26, HBA 9, HBD 4, PSA 179.14, QED 0.15
Compound (SMILES): COc1ccccc1Nc1ncc2c(n1)N(C1CCN(C(=O)/C=C/CN(C)C)CC1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIKey: UCWGZZUXJLIYIK-DHZHZOJOSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human recombinant cytoplasmic His-tagged FGFR2 (403 to 822 residues) expressed in baculovirus using Tyr-4 peptide after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 2.73 nM (pChEMBL 8.5600004196167)
Descriptors: MW 670.6, ALogP 5.61, HBA 9, HBD 1, PSA 112.6, QED 0.28
Compound (SMILES): COCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCC4)c(F)c3)CC2)nc1
InChIKey: BUQRHLHTJDMDCG-ZJSXRUAMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 482.6, ALogP 3.86, HBA 6, HBD 0, PSA 67.79, QED 0.51
Compound (SMILES): Cc1cc(-c2cc(Nc3nn(C)cc3Cl)nc3[nH]cc(C#N)c23)ccn1
InChIKey: GWXOHWFGHCKSOB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human wild type LRRK2 phosphorylation at ser935 expressed in BacMam transduced HEK293 cells after 48 hrs by in-cell Western assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 363.81, ALogP 3.94, HBA 6, HBD 2, PSA 95.21, QED 0.57
Compound (SMILES): C=CCn1cc(C(=O)N(C)C2CCN(c3ccncn3)CC2)c2cc[nH]c2c1=O
InChIKey: HPNQBNLYZZQXKT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged BRD4 bromodomain 1 expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 392.46, ALogP 2.05, HBA 6, HBD 1, PSA 87.12, QED 0.67
Compound (SMILES): Cc1cccc(CNC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)B(O)O)c1C
InChIKey: ZWXBHHXHLYJPNQ-VXKWHMMOSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of caspase-like activity of 20S proteasome in human HL60 cells using Z-nLPnLDaminoluciferin as substrate after 2 hrs by fluorescence analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 439.37
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCCN2CC=C(c3c[nH]c4ccc(Cl)cc34)CC2)c1
InChIKey: NRCXEKMXTNZWIS-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 444, ALogP 4.59, HBA 3, HBD 2, PSA 65.2, QED 0.52
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)cc(C(OC)C3(C)COC3)c(Cl)c2C1=O
InChIKey: MCMKAVXRKBSUCL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human KARPAS422 cells assessed as reduction in H3K27me3 level after 72 hrs by ELISA
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 481.38, ALogP 3.92, HBA 5, HBD 1, PSA 80.86, QED 0.68
Compound (SMILES): C[C@@H]1CN(c2ccc(Cl)cc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIKey: VJJBCEKGAXKNSB-CQSZACIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 396.88, ALogP 2.61, HBA 7, HBD 0, PSA 67.15, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)OCCOc3cc(=O)oc4ccccc34)cc2-c2ccc(F)cc2)cc1
InChIKey: IWKSDLMZQBOAMX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in Sprague Dawley rat Leukocytes assessed as reduction in calcium ionophore A23187-induced LTB4 production preincubated for 30 mins followed by calcium ionophore A23187 addition measured after 30 mins by ELISA
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 549.54, ALogP 3.67, HBA 9, HBD 1, PSA 143.72, QED 0.18
Compound (SMILES): C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnn(C)c6)cc5c43)cc21
InChIKey: RTRNJQOBEOISFQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK3 (781 to end residues) expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 3336 nM (pChEMBL 5.480000019073486)
Descriptors: MW 447.5, ALogP 4.01, HBA 6, HBD 0, PSA 73.02, QED 0.31
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4[nH]ccc34)cc2)CC1
InChIKey: VXLAKHWYGRKCGI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM-2 (unknown origin)
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 431.5, ALogP 2.42, HBA 7, HBD 4, PSA 117.86, QED 0.37
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1n[nH]cc1Nc1ncnc2sccc12
InChIKey: WTKYHVUVQSLNBW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 0.623 nM (pChEMBL 9.210000038146973)
Descriptors: MW 435.51, ALogP 3.24, HBA 8, HBD 3, PSA 108.06, QED 0.43
Compound (SMILES): Cc1ccc2cc(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)OCCC5)ccc3C)ccc2n1
InChIKey: SDVZKQSDNMFMHZ-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Inhibition of 17-AAG-induced HSF1 pathway in human SKOV3 cells assessed as reduction in HSP72 induction preincubated for 1 hr followed by 17-AAG addition measured after 18 hrs by ELISA
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 451.53, ALogP 5.68, HBA 4, HBD 2, PSA 80.32, QED 0.42
Compound (SMILES): O=c1[nH]c(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: JDCPQGXAZCZLPD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length Myc/His-tagged Parp-1 expressed in baculovirus infected Sf21 insect cells assessed as reduction in auto-PARsylation using activated DNA as substrate incubated for 150 mins in presence of NAD and bio-NAD as co-substrate by TR-FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 266.26, ALogP 2.32, HBA 4, HBD 1, PSA 64.21, QED 0.73
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(N)nc5)cc4c32)ccc1C
InChIKey: GFHLXZJWIUHXCL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of recombinant full length His-tagged human BLK expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 447.5, ALogP 4.62, HBA 6, HBD 2, PSA 102.9, QED 0.31
Compound (SMILES): COc1ccccc1NCc1nc(-c2ccncc2)n[nH]1
InChIKey: YQQMTONPSVGVKP-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.32, ALogP 2.49, HBA 5, HBD 2, PSA 75.72, QED 0.75
Compound (SMILES): O=C1Cc2cc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3cc(Cl)ccc3O)ccc2N1
InChIKey: NGVJHXBKRDWBLJ-DEOSSOPVSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human FGFR3 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 591.5 nM (pChEMBL 6.230000019073486)
Descriptors: MW 471.94, ALogP 5.41, HBA 5, HBD 4, PSA 94.48, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1
InChIKey: UBXBHXGYYBYXOB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 2 to 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 647.78, ALogP 6.25, HBA 7, HBD 3, PSA 121.77, QED 0.19
Compound (SMILES): COc1ccc2ncc(-c3ccnc(N)n3)n2n1
InChIKey: XLUOKXQFFGFGNB-UHFFFAOYSA-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 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 242.24, ALogP 0.78, HBA 7, HBD 1, PSA 91.22, QED 0.71
Compound (SMILES): CNC(=O)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: QPYISJMTYHPQCR-HOCLYGCPSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Bos taurus
UniProt: P43249
Assay: Inhibition of bovine GRK5 after 5 mins after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.42, ALogP 2.69, HBA 5, HBD 2, PSA 68.82, QED 0.83
Compound (SMILES): C=CC(=O)Nc1cc(C)ccc1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: APSUQTUECGOMFC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR3 (399 to 806 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.36, ALogP 5.56, HBA 7, HBD 2, PSA 94.6, QED 0.38
Compound (SMILES): Cc1ccc(F)c(-c2cc(Nc3ccnc4cn(C[C@@H](C)O)nc34)c(C)cn2)c1
InChIKey: VYMNGUXXARQKJB-OAHLLOKOSA-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 391.45, ALogP 4.37, HBA 6, HBD 2, PSA 75.86, QED 0.53
Compound (SMILES): Nc1sc(-c2ccc(C(=O)NCCCCCCNc3nc(Cl)nc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: SABXRMWBGGNRRQ-VNXSDAFKSA-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 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 850.32, ALogP 6.72, HBA 13, HBD 6, PSA 197.74, QED 0.04
Compound (SMILES): O/N=C/c1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: WSUWIXYPBRLNOT-FRKPEAEDSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.7, ALogP 2.86, HBA 5, HBD 1, PSA 62.78, QED 0.44
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC=C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ZYQXEQWRJPBIOU-NZPOSQPQSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activity at GFP10-tagged human APJ receptor expressed in HEK293 cells assessed as induction of RlucII-tagged beta-arrestin-2 recruitment after 30 mins by BRET assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1485.76
Compound (SMILES): CN1c2ccccc2C(N2CCOCC2)c2ccccc21
InChIKey: LYLYGAKMNMVFHZ-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of pig liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 280.37, ALogP 3.19, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): N#Cc1c[nH]c2nccc(-c3ccccc3)c12
InChIKey: WRQMDDJZRIRGLV-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 = 1178 nM (pChEMBL 5.929999828338623)
Descriptors: MW 219.25, ALogP 3.1, HBA 2, HBD 1, PSA 52.47, QED 0.68
Compound (SMILES): CCCCNC(=O)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](SS[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(-c5cc(F)c(F)c(F)c5)nn4)[C@H]3O)[C@@H]2O)nn1
InChIKey: GPCIILRUPMETEY-VHHGYJNHSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin 3 C-terminal domain expressed in Escherichia coli BL21(DE3) by competitive isothermal titration calorimetric analysis
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 721.74, ALogP -0.47, HBA 17, HBD 7, PSA 230.36, QED 0.07
Compound (SMILES): O=C(Nc1cccnc1)c1cc(C(F)(F)F)ccc1OCc1ccc(F)cc1
InChIKey: UYNNRABFCDICBU-UHFFFAOYSA-N
Target: SRSF protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPE1
Assay: Inhibition of human MSSK1 GRSRSRSRSR as substrate in presence of [gamma-33P]-ATP
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 390.34, ALogP 5.07, HBA 3, HBD 1, PSA 51.22, QED 0.62
Compound (SMILES): O=C(NCc1cccnc1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: RVZMRBALVWDNQK-FPOVZHCZSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Bos taurus
UniProt: P43249
Assay: Inhibition of bovine GRK5 after 5 mins after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 = 76300 nM (pChEMBL 4.119999885559082)
Descriptors: MW 463.51, ALogP 3.65, HBA 6, HBD 2, PSA 81.71, QED 0.56
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2cc3c(C(=O)NO)c(C)n(S(=O)(=O)c4ccc(OCC)cc4)c3c3ccccc23)cc1
InChIKey: KBWJOQJHXVYEPI-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as thermal stabilization by sypro orange dye based thermal shift assay
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 623.71, ALogP 5.06, HBA 9, HBD 3, PSA 153.03, QED 0.14
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(C)(C)C)c3)ccc21
InChIKey: NVSACWLSRUGEMJ-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 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 512.7, ALogP 4.9, HBA 6, HBD 1, PSA 64.6, QED 0.52
Compound (SMILES): C[C@@]1(c2cc(CNC3(C#N)CC3)c(F)cc2F)CCSC(N)=N1
InChIKey: YHJPABZBDBCJQX-HNNXBMFYSA-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 after 5 mins by patch clamp assay
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.41, ALogP 2.78, HBA 5, HBD 2, PSA 74.2, QED 0.89
Compound (SMILES): Clc1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)cn1
InChIKey: OOBAKOVFHQMAIS-ZDUSSCGKSA-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 293.76, ALogP 1.39, HBA 6, HBD 1, PSA 62.64, QED 0.85
Compound (SMILES): CCC(=O)Nc1cccc(-c2c[nH]c3nccc(-c4[nH]c(CCCO)nc4-c4ccc(F)cc4)c23)c1
InChIKey: ABEGTFCLSXRJQE-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 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 483.55, ALogP 5.7, HBA 4, HBD 4, PSA 106.69, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: KULAYSBOYLCMAI-UHFFFAOYSA-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 = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 363.83, ALogP 1.97, HBA 4, HBD 2, PSA 101.62, QED 0.87
Compound (SMILES): N#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C(O)(Cn4cnnn4)c4ccc(F)cc4F)nc3)cc2)cc1
InChIKey: UDGASIIGNCBLSI-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of CYP17 hydroxylase in human hepatocyte microsomes using pregnenolone substrate by HPLC/MS/MS method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 584.53, ALogP 4.88, HBA 8, HBD 1, PSA 109.74, QED 0.2
Compound (SMILES): C[C@H]1COC(C)(C)C(=O)N1c1cc(-c2cc(C(F)(F)F)c3c(N)ncnn23)ccc1C#N
InChIKey: ZCTOUSIBFSPSOQ-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in ACD-treated human whole blood assessed as reduction in CD69 expression measured after 1 hr
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 444.42, ALogP 3.4, HBA 7, HBD 1, PSA 109.54, QED 0.65
Compound (SMILES): N[C@H]1CC[C@@](CCNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)(c2ccccc2)CC1
InChIKey: ANLVMSBBWJNZSY-LBEPJEHYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 assessed as inhibition of dealkylation
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 509.07, ALogP 5.38, HBA 6, HBD 3, PSA 97.11, QED 0.38
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1O
InChIKey: PXJZRFLBUBYEPV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of recombinant human N-terminal GST-tagged BRD2 bromodomain-2 (339 to 459 residues) expressed in Escherichia coli expression system after 120 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.44, ALogP 2.96, HBA 5, HBD 2, PSA 69.22, QED 0.71
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CC[C@H](O)C3)cc2)c1
InChIKey: SEXQYDWLUQKHJQ-DEOSSOPVSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SPHK2 (unknown origin) by FITC-based caliper assay
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 451.59, ALogP 4.11, HBA 5, HBD 1, PSA 66.84, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)NCCc1ccccc1)B(O)O
InChIKey: RSYNCSWIHKUMQE-SFTDATJTSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of caspase-like activity of 20S proteasome in human HL60 cells using Z-nLPnLDaminoluciferin as substrate after 2 hrs by fluorescence analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 425.34
Compound (SMILES): OC12CC3CC(C1)CC(NCc1cc(C4CC4)on1)(C3)C2
InChIKey: KPGNNUHGVDHBFR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.39, ALogP 2.73, HBA 4, HBD 2, PSA 58.29, QED 0.89
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4cc(O)cc(c34)C1=O)n(C)c(=O)n2C
InChIKey: MYIGQQDEMVIHBG-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of His-tagged BRPF1 (626 to 740 residues) (unknown origin) preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,12 diacetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 387.4, ALogP 2.84, HBA 6, HBD 1, PSA 84.54, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1CCCN1CC2
InChIKey: MVIOZTSBCZNBFR-GFCCVEGCSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 233.31, ALogP 2.4, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): O=C1CCc2cc(Nc3cc(OC4CCOCC4)c([N+](=O)[O-])cc3Cl)ccc2N1
InChIKey: RRELDGDKULRRDM-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Affinity Biochemical interaction (Cell-free enzyme-linked immunosorbent assay (ELISA)) EUB0000316c BCL6
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 417.85, ALogP 4.43, HBA 6, HBD 2, PSA 102.73, QED 0.55
Compound (SMILES): COc1nsc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)n1
InChIKey: VXJMKKDFKLQCQL-KRWDZBQOSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in CHO cells at -70 mV holding potential after 6 mins by whole cell patch clamp Qpatch method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 458.54, ALogP 2.08, HBA 9, HBD 1, PSA 105.09, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1
InChIKey: SLDIYKGJUGCLEE-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of ABCG2 (unknown origin) ATPase activity expressed in baculovirus infected high five cell membranes by ascorbic acid/ammonia molybdate reaction-based colorimetric analysis
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 343.35, ALogP 4.34, HBA 6, HBD 1, PSA 93.84, QED 0.44
Compound (SMILES): O=S1(=O)CCC(CCNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1
InChIKey: IRQCHFVTFWRVCS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in baculovirus-infected insect cells using 7-Benzoyloxy-4-trifluoromethyl coumarin substrate in presence of NADP+ by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 468, ALogP 3.36, HBA 7, HBD 2, PSA 105.23, QED 0.65
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3[nH]cc(C4CCCO4)c23)CC1
InChIKey: YYLDWCWCEOVUNR-JOQLWKCKSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 329.45, ALogP 3.09, HBA 5, HBD 2, PSA 66.07, QED 0.9
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)c3ccn[nH]3)c2C(N)=O)C(C)(C)O1
InChIKey: GHTGYZMBQPXTCQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.43, ALogP 2.41, HBA 5, HBD 3, PSA 110.1, QED 0.79
Compound (SMILES): Cc1ccc(-c2ccnc3[nH]cc(C#N)c23)cc1
InChIKey: WLWLJICVBJTDSS-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: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 233.27, ALogP 3.41, HBA 2, HBD 1, PSA 52.47, QED 0.7
Compound (SMILES): C=CCN1CCC23c4cc(O)ccc4CC1C21CCC2C3[C@@H](CN2C(=O)c2ccccc2)O1
InChIKey: PQGAYEPLMTVXRS-QTGBQFRLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by Eu-cAMP tracer based TR-FRET assay
Measurement: EC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 442.56, ALogP 3.52, HBA 4, HBD 1, PSA 53.01, QED 0.74
Compound (SMILES): CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45CC=CC(=O)[C@]35C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)[C@H]1C[C@]2(C)O[C@]2(C)C(=O)O1
InChIKey: PWBGJWXZCVEGPE-GBIZBUSJSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD2 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 5626 nM (pChEMBL 5.25)
Descriptors: MW 560.64, ALogP 1.51, HBA 10, HBD 3, PSA 155.42, QED 0.34
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC(CCN2CCN(c3ccccc3)CC2)CC1
InChIKey: RNDTWASJYWHUOI-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 HEK293 cell membranes after 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 2412 nM (pChEMBL 5.619999885559082)
Descriptors: MW 464.64, ALogP 3.85, HBA 5, HBD 0, PSA 56.75, QED 0.55
Compound (SMILES): Cn1c([S+](C)[O-])nc(-c2ccc(F)cc2)c1-c1ccnc(N)c1
InChIKey: ADHKYAXGWCBOHI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 expressed in sf9 cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 330.39, ALogP 2.61, HBA 5, HBD 1, PSA 79.79, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5cn[nH]c5)cc4c32)ccc1C
InChIKey: JMVDIGHUQAXWIE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 55.7 nM (pChEMBL 7.25)
Descriptors: MW 421.46, ALogP 4.36, HBA 5, HBD 2, PSA 92.67, QED 0.33
Compound (SMILES): Clc1cccc(Cl)c1-c1nc2ccnc(Nc3cc(N4CCCC4)ncn3)c2[nH]1
InChIKey: HBHKVPAWYUUWKL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) assessed as reduction in EPO-mediated STAT5 phosphorylation by cell based readout assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 426.31, ALogP 5.07, HBA 6, HBD 2, PSA 82.62, QED 0.47
Compound (SMILES): COc1ccc2c(c1)CCN(C)C2
InChIKey: FXCIEQJPMSJEII-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Antagonist activity at mouse alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced current response measured up to 90 secs by FMP assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 177.25, ALogP 1.68, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4c(Cl)ccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: WMKFJDQPAVKQAQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 BD1 (67 to 152 residues) preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 > 10150 nM (pChEMBL 4.99399995803833)
Descriptors: MW 405.84, ALogP 3.79, HBA 5, HBD 0, PSA 64.31, QED 0.45
Compound (SMILES): Clc1ccccc1OCCNCC1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: QCQQQZSWJWFIFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor expressed in human HeLa cell membranes after 30 mins by liquid scintillation counting method
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 423.94, ALogP 4.67, HBA 4, HBD 1, PSA 39.72, QED 0.53
Compound (SMILES): CCOC(=O)Nc1ccc2ncc(-c3cccc(Cl)c3)n2n1
InChIKey: DZYTUBQFYNVYGA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST tagged recombinant mouse CLK1 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 316.75, ALogP 3.62, HBA 5, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCCN(C)CC4)cc(C(F)(F)F)c3)ccc21
InChIKey: DDPFCUXJEFSBMK-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.62, ALogP 5.01, HBA 6, HBD 1, PSA 64.6, QED 0.49
Compound (SMILES): O=C(Cc1ccc(CN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1)NO
InChIKey: WPZCNAVAWRYPHY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using acetylated peptide substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence analysis
Measurement: IC50 = 129.4 nM (pChEMBL 6.889999866485596)
Descriptors: MW 529.57, ALogP 2.66, HBA 6, HBD 3, PSA 118.63, QED 0.25
Compound (SMILES): CCC/C=C/C=C/CCc1cc(O)cc(O)c1C(=O)O
InChIKey: KTMVZSURHPMBJF-YTXTXJHMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using p-nitrophenyl phosphate substrate incubated for 30 mins
Measurement: IC50 = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 276.33, ALogP 3.64, HBA 3, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): O=C(CSc1nnc(Nc2ccccc2)s1)N/N=C/c1ccc(-c2ccc(Br)cc2)o1
InChIKey: HSUSGNHXWPKNKW-FSJBWODESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Competitive inhibition of carbonic anhydrase-2 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 5.12 nM (pChEMBL 8.289999961853027)
Descriptors: MW 514.43, ALogP 5.55, HBA 8, HBD 2, PSA 92.41, QED 0.18
Compound (SMILES): Oc1cc(O)c(Cl)c(CCc2nccn2Cc2ccccc2)c1Cl
InChIKey: VJODJXMSNZNVSM-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Displacement of FITC-geldanamycin from full length dog GRP94 at 277 K after 5 hrs by fluorescence polarization assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 363.24, ALogP 4.43, HBA 4, HBD 2, PSA 58.28, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIKey: RYLXNAXEVZRZSL-XCVCLJGOSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase-12 preincubated for 10 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 336.8, ALogP 2.64, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): C=CCn1cc(C(=O)N(C)C2CCN(c3cc(-c4ccccc4F)ncn3)CC2)c2cc[nH]c2c1=O
InChIKey: LYGFIBVCLNVGKS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged BRD9 (unknown origin) expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 486.55, ALogP 3.85, HBA 6, HBD 1, PSA 87.12, QED 0.42
Compound (SMILES): COC(=O)C1(c2ccccc2)CC1CN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: XQIPLSFFYJNKFR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity to dopamine D1 receptor in rat striatum by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 399.92, ALogP 3.75, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): CC1(C(=O)N2CCO[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)C2)COC1
InChIKey: WDZMYKJOFRYQQR-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Btk Enzyme Activity Assay C: BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay. In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in assay from 1 μM to 0.017 nM) titration curve using the following outlined procedure. To each well of a black non-binding surface Corning 384-well microplate (Corning Catalog #3820), 5 nL of compound (2000 fold dilution in final assay volume of 10 μL) was dispensed, followed by the addition of 7.5 μL of 1× kinase buffer (50 mM Hepes 7.5, 10 mM MgCl2, 0.01% Brij-35, 1 mM EGTA, 0.05% BSA & 1 mM DTT) containing 5.09 pg/μL (66.67 pM) of BTK enzyme (recombinant protein from baculovirus-transfected Sf9 cells: full-length BTK, 6HIS-tag cleaved). Following a 60 minute compound & enzyme incubation, each reaction was initiated by the addition of 2.5 μL 1× kinase buffer containing 8 μM biotinylated A5 peptide (Biotin-EQEDEPEGDYFEWLE-NH2), and 100 μM ATP. The final reaction in each well of 10 μL consists of 50 pM hBTK, 2 μM biotin-A5-peptide, and 25 μM ATP. Phosphorylation reactions were allowed to proceed for 120 minutes. Reactions were immediately quenched by the addition of 20 uL of 1× quench buffer (15 mM EDTA, 25 mM Hepes 7.3, and 0.1% Triton X-100) containing detection reagents (0.626 nM of LANCE-Eu-W1024-anti-phospho Tyrosine antibody, PerkinElmer and 86.8 nM of Streptavidin-conjugated Dylight 650, Dyomics/ThermoFisher Scientific). After 60 minutes incubation with detection reagents, reaction plates were read on a PerkinElmer EnVision plate reader using standard TR-FRET protocol. Briefly, excitation of donor molecules (Eu-chelate:anti-phospho-antibody) with a laser light source at 337 nm produces energy that can be transferred to Dylight-650 acceptor molecules if this donor:acceptor pair is within close proximity. Fluorescence intensity at both 665 nm (acceptor) and 615 nm (donor) are measured and a TR-FRET ratio calculated for each well (acceptor intensity/donor intensity). IC50 values were determined by 4 parameter robust fit of TR-FRET ratio values vs. (Log10) compound concentrations.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 581.56, ALogP 3.58, HBA 9, HBD 2, PSA 136.97, QED 0.37
Compound (SMILES): CC(=O)N1CCC(NS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C(C(=O)NO)C1
InChIKey: NPPPTMLOQIOPSM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 512.59, ALogP 2.14, HBA 7, HBD 3, PSA 137.93, QED 0.33
Compound (SMILES): Cc1cccc(CN2C(=O)c3cc(-c4nc(Nc5ccnn5C)ncc4C)cn3C[C@@H]2C)n1
InChIKey: VKGZTIYOOVDXAF-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) in the presence of 1 mM ATP
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 442.53, ALogP 3.48, HBA 8, HBD 1, PSA 93.76, QED 0.51
Compound (SMILES): Nc1c(Cc2ccc(S(N)(=O)=O)cc2)c(-c2cccc(-c3ccccc3)c2)nn1-c1nc(C(=O)O)cs1
InChIKey: UZAODBKXRMVTKP-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wild type IDH1 (unknown origin) using isocitrate as substrate preincubated for 30 mins followed by substrate addition in presence of NADP+ measured up to 5 mins by resorufin-based fluorescence assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 531.62, ALogP 4.18, HBA 8, HBD 3, PSA 154.19, QED 0.28
Compound (SMILES): C#CCN(CCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIKey: SCUZHSPGCIXUKX-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BChE using butyrylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 332.4, ALogP 2.81, HBA 3, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCCCN2CC=C(c3c[nH]c4ccc(F)cc34)CC2)c1
InChIKey: OEOARPDKGPPHKL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-imipramine from human serotonin transporter expressed in HEK-293 cell membranes after 30 mins by scintillation counting
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 441.57, ALogP 4.46, HBA 3, HBD 2, PSA 65.2, QED 0.51
Compound (SMILES): NCc1cccc(CN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)c1
InChIKey: MUQGXMRSNYTSLA-FTJBHMTQSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of Ca2+ flux measured for 90 secs by calcium dye-based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.58, ALogP 4.13, HBA 4, HBD 2, PSA 54.18, QED 0.64
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4sccc34)cc2)CC1
InChIKey: UDVJBRYBBSVDDS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR using poly[Glu:Tyr] (4:1) as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 448.56, ALogP 3.16, HBA 8, HBD 3, PSA 102.07, QED 0.42
Compound (SMILES): Cn1nnc2c(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)ncn2c1=O
InChIKey: NXUMKDNIMSUOBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 377.39, ALogP -1.56, HBA 9, HBD 2, PSA 154.34, QED 0.54
Compound (SMILES): N#Cc1ccc(/C=C/C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: RUDKTTVMPVEEGS-BJMVGYQFSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase-12 preincubated for 10 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 327.37, ALogP 1.86, HBA 4, HBD 2, PSA 113.05, QED 0.83
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)NC(CN)c3ncc(CO)s3)[nH]2)cc1F
InChIKey: NRGUFSUZRVPWQZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate after 60 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 374.44, ALogP 2.51, HBA 5, HBD 4, PSA 104.03, QED 0.53
Compound (SMILES): CC(=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(=O)N[C@H]1CSSC[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]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: OBCZAOGMEUMIQZ-OXENOOMASA-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 in presence of DTT by TR-FRET assay
Measurement: IC50 = 73500 nM (pChEMBL 4.130000114440918)
Descriptors: MW 2518.98
Compound (SMILES): CCN(CC)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(C(C)C)cc1
InChIKey: GZSNGNPLURZQGM-CJLVFECKSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Binding affinity to His-tagged BLM Y995A mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) by ITC assay
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 462.61, ALogP 5.75, HBA 5, HBD 1, PSA 50.16, QED 0.41
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4c(C)cc(OCCCS(C)(=O)=O)cc4C)nn3c2)cc1
InChIKey: ZJTPBBJGTXYTGN-VWLOTQADSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 receptor expressed in HEK293 cells assessed as increase in intracellular calcium flux after 2.5 hrs measured over 3 mins by calcium 4 dye-based FLIPR assay
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 575.69, ALogP 4.99, HBA 8, HBD 1, PSA 120.09, QED 0.19
Compound (SMILES): CC[C@H](CO)NC(=O)c1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: DPVHKRYDZPCZCT-CYBMUJFWSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST tagged recombinant mouse CLK1 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 344.8, ALogP 2.55, HBA 5, HBD 2, PSA 79.52, QED 0.75
Compound (SMILES): CN1c2ccccc2C(n2cncn2)c2ccccc21
InChIKey: HAFYMZVHLNXUIY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Competitive inhibition of human serum AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by Lineweaver-Burk double reciprocal kinetic plot analysis
Measurement: Ki = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 262.32, ALogP 3, HBA 4, HBD 0, PSA 33.95, QED 0.68
Compound (SMILES): CC(=O)N1CCC(C(=O)NO)C(NS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: WHUBJUBXRGBARJ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 512.59, ALogP 2.14, HBA 7, HBD 3, PSA 137.93, QED 0.33
Compound (SMILES): CC(C)N(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: UFVQMJNACIVNSS-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of mouse recombinant full length C-terminal His-tagged chitotriosidase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N',N\"\"-triacetylchitotrioside as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 15650 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.91, ALogP 2.96, HBA 5, HBD 2, PSA 74.07, QED 0.83
Compound (SMILES): Cc1cc(NC2=NC[C@@]3(CN4CCC3CC4)O2)ncn1
InChIKey: IFNGNCGBQQUZPB-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at alpha3beta4 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 273.34, ALogP 1.05, HBA 6, HBD 1, PSA 62.64, QED 0.83
Compound (SMILES): NS(=O)(=O)c1cccc(-n2c(S)nc3cc(Br)ccc3c2=O)c1
InChIKey: UEQQBRZTULTLEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 412.29, ALogP 2.08, HBA 6, HBD 2, PSA 95.05, QED 0.5