lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NCC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: TVTLGFBWKWJJJT-BNELBPEVSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Inhibition of APC (303 to 739 residues) (unknown origin) preincubated for 60 mins followed by substrate addition and measured after 60 mins using Ac-GGGGEQLAINELISDGK-FITC as substrate by fluorescence polarization assay
Measurement: IC50 = 10120 nM (pChEMBL 5)
Descriptors: MW 744.8, ALogP -1.58, HBA 9, HBD 10, PSA 294.09, QED 0.07
Compound (SMILES): COc1cnc(Nc2ccc(C(=O)N3CCNCC3)cn2)nc1-c1ccc2scnc2c1.Cl
InChIKey: RINBBIFZBPRYKI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of hexa His-tagged DYRK2 (72 to 479 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as substrate phosphorylation using 4E-BP1 as substrate in presence of [gamma33-P]ATP incubated for 2 hrs by scintillation counter analysis
Measurement: IC50 = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 447.52, ALogP 2.95, HBA 9, HBD 2, PSA 105.16, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(NS(=O)(=O)O)cc2)c2nc(-c3ccccc3)cs2)cc1
InChIKey: ZUGLODFGEJEFGF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of recombinant human PTPbeta using DiFMUP as substrate preincubated for 10 mins followed by substrate addition and measured after 2 hrs
Measurement: IC50 = 2066 nM (pChEMBL 5.679999828338623)
Descriptors: MW 531.64, ALogP 4.43, HBA 7, HBD 2, PSA 125.9, QED 0.31
Compound (SMILES): CCCc1cc(CN(CC)c2ccc(F)cc2)cc(=O)n1CC1CC1
InChIKey: PAGMWVCUGXLOJH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulator activity at GluN2A NMDA receptor (unknown origin) expressed in CHO cells co-expressing GluN1a in the presence of L-glutamate and glycine by Ca2+ influx assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 342.46, ALogP 4.38, HBA 3, HBD 0, PSA 25.24, QED 0.71
Compound (SMILES): Cl.O=C(c1ccc(Nc2ncc(F)c(-c3ccc4scnc4c3)n2)nc1)N1CCNCC1
InChIKey: SNVNAHXMFSTSGC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of hexa His-tagged DYRK2 (72 to 479 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as substrate phosphorylation using 4E-BP1 as substrate in presence of [gamma33-P]ATP incubated for 2 hrs by scintillation counter analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 435.49, ALogP 3.08, HBA 8, HBD 2, PSA 95.93, QED 0.51
Compound (SMILES): O=C(Nc1ccc(-c2ccc(F)cc2)c(O[C@H]2CCNC2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
InChIKey: PEMYIEVVCZIHFM-UIOOFZCWSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to human beta catenin double mutant assessed as dissociation constant by alpha assay
Measurement: Kd = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 573.62, ALogP 6.17, HBA 5, HBD 3, PSA 71.62, QED 0.24
Compound (SMILES): Cl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(-c2ccccc2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
InChIKey: OHIIBAWIZSATJW-ZXVJYWQYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 544.67, ALogP 4.33, HBA 6, HBD 2, PSA 66.07, QED 0.46
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5ccc(C)c(C)c5)CC4)c3)n2)cn1
InChIKey: RRHHWYNKZWHUJZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 468.6, ALogP 6.01, HBA 6, HBD 0, PSA 64.28, QED 0.33
Compound (SMILES): Fc1ccc(-n2ncc3c(-c4cncnc4C4CC4)ccnc32)cc1
InChIKey: KHBCFZVFFYZFRB-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 331.35, ALogP 3.89, HBA 5, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): CC(=O)OC1C[C@@]2(C)C(=CC1=O)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: HRSRBOLMCGQMOR-TYNFLTRKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 358.43, ALogP 2.81, HBA 5, HBD 0, PSA 77.51, QED 0.67
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(-c4ccc5cn[nH]c5c4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIKey: AVMXYMIEZNSWPU-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation incubated for 6 hrs by MSD assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 512.02, ALogP 5.59, HBA 5, HBD 2, PSA 95.49, QED 0.31
Compound (SMILES): COc1cc(O)cc(CCc2cccc3ccccc23)c1
InChIKey: NXLKKRKOBRNOID-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (unknown origin) using DL-glyceraldehyde as substrate
Measurement: IC50 = 31170 nM (pChEMBL 4.510000228881836)
Descriptors: MW 278.35, ALogP 4.34, HBA 2, HBD 1, PSA 29.46, QED 0.77
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NC(C)CCC(C)C)OC(=O)CCCCCCCCCCC
InChIKey: PLVWLDYNSLHYMW-VYXDYGHXSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 657.06, ALogP 9.28, HBA 7, HBD 2, PSA 107.72, QED 0.05
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccc3ccccc23)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccc(Br)cc1
InChIKey: HAWQADZAVCCMGA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 697.55, ALogP 6.8, HBA 8, HBD 2, PSA 142.61, QED 0.14
Compound (SMILES): O=[N+]([O-])c1cc2c(cc1Br)c1cc(Br)ccc1n2CC(O)CN1CCNCC1
InChIKey: QWOWGGGCFKPAQB-UHFFFAOYSA-N
Target: Apoptosis regulator BAX (SINGLE PROTEIN), Homo sapiens
UniProt: Q07812
Assay: Binding affinity to recombinant human BAX (1 to 92 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant incubated for 10 mins by microscale thermophoresis analysis
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 512.2, ALogP 3.49, HBA 6, HBD 2, PSA 83.57, QED 0.4
Compound (SMILES): CCS(=O)(=O)NC(=O)CSc1nc2sccc2c(=O)n1-c1ccc(C2CC2)c2ccccc12
InChIKey: ZHIZJEPRKJIQMZ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate incubated for 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 499.64, ALogP 4.04, HBA 8, HBD 1, PSA 98.13, QED 0.3
Compound (SMILES): COC(=O)N1CCC(CN2CC3C(CNC(=O)c4nn(C(C)C)c5ccccc45)C3C2)CC1.O=C(O)C(=O)O
InChIKey: UCWCCMXCHYXRCF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 453.59, ALogP 3, HBA 6, HBD 1, PSA 79.7, QED 0.73
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](CC2C=CCCC2)c2cc(OC)c(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: VHZIPTBEDRCEMW-OLXLYEFTSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to wild type FKBP51 (unknown origin) by competitive fluorescence polarization assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 759.89, ALogP 7.32, HBA 10, HBD 1, PSA 139.29, QED 0.1
Compound (SMILES): CCCCCCC[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
InChIKey: LRKBTRNJFNIXMH-ZOIKUAMBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 59.98 nM (pChEMBL 7.21999979019165)
Descriptors: MW 382.59, ALogP 6.45, HBA 2, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): O=C(c1ccco1)N1CCCc2cc(N(S(=O)(=O)c3ccc(F)cc3)S(=O)(=O)c3ccc(F)cc3)ccc21
InChIKey: IVEAXCPKMHOTQU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 558.58, ALogP 4.74, HBA 6, HBD 0, PSA 104.97, QED 0.34
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CSC
InChIKey: LWQBGUQLUSBADZ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 501.7, ALogP 4.01, HBA 8, HBD 2, PSA 110.44, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCC[C@H](CS[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)OC(=O)CCCCCCCCCCCCCCC
InChIKey: GCOIULUFDIKCNA-GJIBVEAXSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2 (unknown origin)
Measurement: EC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 2344.19
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1C1CCN(C(=O)CCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
InChIKey: XMKOXMMRLSTHCA-DGCMDUOTSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to GST-tagged human SOS1 (564 to 1049 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as binary complex formation by measuring dissociation constant incubated for 15 mins by fluorescence polarization-based displacement assay
Measurement: Kd = 78.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1042.28
Compound (SMILES): Cc1cc(C(F)(F)F)nn1Cc1ccc(C(=O)N2CCC(O)(Cn3cnn4cccc4c3=O)CC2)cc1
InChIKey: JZMLRIGNGKAQNA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 514.51, ALogP 2.74, HBA 8, HBD 1, PSA 97.66, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(NS(=O)(=O)O)cc2)c2nc(-c3cccs3)cs2)cc1
InChIKey: UOIWWDWZZZCMTN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of recombinant human PTPbeta using DiFMUP as substrate preincubated for 10 mins followed by substrate addition and measured after 2 hrs
Measurement: IC50 = 1806 nM (pChEMBL 5.739999771118164)
Descriptors: MW 537.67, ALogP 4.49, HBA 8, HBD 2, PSA 125.9, QED 0.3
Compound (SMILES): CCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)NCCCCCC)[C@H](C(=O)N[C@@H]4C[C@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@@H]1C[C@H]1c1ccccc1
InChIKey: UAMDOAODNKCJFJ-QZGSTFAKSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 845.1, ALogP 5.8, HBA 6, HBD 4, PSA 157.02, QED 0.11
Compound (SMILES): Nc1nccc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3cc(C(NCC4CC4)c4ccccc4)ccc3F)cc12
InChIKey: OUKVDAXUKVLTKB-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Activity Assay: The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., West Chester, Ohio, USA). In these experiments, 2 nM kallikrein (Enzyme Research Laboratories, South Bend, Ind., USA) was incubated with 80 μM S2302 (H-D-Pro-Phe-Arg-p-nitroaniline) in the absence or presence of increasing concentrations of compounds of the invention in a final volume of 200 μL Tris-HCl buffer (200 mM NaCl; 2.5 mM CaCl2; 50 mM Tris-HCl, pH 7.8).After incubation at 30° C., the activity of kallikrein was measured as a change in absorbance at OD 405 nm using BioTek PowerWave X340 Microplate Reader.
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 574.58, ALogP 6.5, HBA 6, HBD 3, PSA 97.86, QED 0.18
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C(Br)C[C@@H]12
InChIKey: WSFGMEHHPWEPNC-DTCRIMCDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 2648.5 nM (pChEMBL 5.579999923706055)
Descriptors: MW 365.31, ALogP 4.46, HBA 2, HBD 0, PSA 34.14, QED 0.59
Compound (SMILES): COC(=O)c1ccc(-c2cnc3sc(-c4ccc(C(=O)N5CCN(C)CC5)cc4)nn23)cc1
InChIKey: YLNVYSOHEOBKJW-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1 (unknown origin) incubated for 60 mins using CREB as substrate in presence of ATP by LANCE Ultra kinase assay
Measurement: IC50 = 375.5 nM (pChEMBL 6.420000076293945)
Descriptors: MW 461.55, ALogP 3.3, HBA 8, HBD 0, PSA 80.04, QED 0.43
Compound (SMILES): CC(F)C(=O)Nc1cc(C(=O)Nc2cnccc2-c2ccccc2)ccn1
InChIKey: KUALEUCRCXMKIF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 364.38, ALogP 3.69, HBA 4, HBD 2, PSA 83.98, QED 0.72
Compound (SMILES): O=C1C=CC(=O)C(c2cc(Cl)ccc2Cl)=C1
InChIKey: ZKHFYORNAYYOTM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 253.08, ALogP 3.08, HBA 2, HBD 0, PSA 34.14, QED 0.72
Compound (SMILES): CCc1ccc(/C=C2\CN(C)CC3C2=NN(c2ccccc2)C3c2ccc(CC)s2)s1
InChIKey: LWYGPWKTGZZUSU-OBGWFSINSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate incubated for 1 min by absorbance based analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 447.67, ALogP 6.5, HBA 5, HBD 0, PSA 18.84, QED 0.44
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c(Cl)c(OC)c4)nn32)CC1
InChIKey: BCPNJXKITYKKCV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) expressed in baculovirus infected Sf9 cells using Biotin-AVLESEEELYSSARQ-NH2 as substrate preincubated for 1 hrs followed by substrate addition in presence of ATP at Km concentration and measured after 1 hrs by TR-FRET assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 473.96, ALogP 3.1, HBA 7, HBD 2, PSA 111.71, QED 0.62
Compound (SMILES): COc1ccc(F)c(N2CC[C@@H](Oc3ccc(N4C[C@H](C(F)(F)F)C[C@@H]4CC(=O)O)cc3)[C@@H](C)C2)c1
InChIKey: MYICVWZVIWDARI-SPMMERNZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 by calcium based FLIPR analysis
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 510.53, ALogP 5.36, HBA 5, HBD 1, PSA 62.24, QED 0.51
Compound (SMILES): O=C(CCCCCCCC(=O)NCC1CCN(Cc2ccccc2)CC1)NO
InChIKey: FACPMBXHIMOAHD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 26170 nM (pChEMBL 4.579999923706055)
Descriptors: MW 389.54, ALogP 3.25, HBA 4, HBD 3, PSA 81.67, QED 0.29
Compound (SMILES): O=C(Nc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1)N1CCc2ccccc21
InChIKey: XTIYMUSBVIPTLM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 382.42, ALogP 4.18, HBA 3, HBD 2, PSA 78.09, QED 0.55
Compound (SMILES): COCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN1CCC[C@H]1COC
InChIKey: XUCFLUDSZIBEAB-SANMLTNESA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 616.76, ALogP 3.6, HBA 10, HBD 1, PSA 125.04, QED 0.2
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(C)(C)n2nnnc2N1C
InChIKey: KYEXEASHTOHKNW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human wild type LRRK2 using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 338.38, ALogP 1.65, HBA 7, HBD 2, PSA 104.62, QED 0.74
Compound (SMILES): C#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)C(=C)C)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: VNFQXMVNDKIOMN-VZTVURHLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of caspase 3 in human MDA-MB-231 cells measured after 48 hrs by Plate reader method
Measurement: EC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 556.74, ALogP 7.35, HBA 5, HBD 0, PSA 69.67, QED 0.21
Compound (SMILES): CC(O)(CO)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: VZEABKGYDYKBNZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminal 6His tagged human HSP90alpha (1 to 223 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 313.35, ALogP 1.75, HBA 4, HBD 3, PSA 81, QED 0.81
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: FYWWGPDUSYQGPM-HQRJMKCBSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Inhibition of APC (303 to 739 residues) (unknown origin) preincubated for 60 mins followed by substrate addition and measured after 60 mins using Ac-GGGGEQLAINELISDGK-FITC as substrate by fluorescence polarization assay
Measurement: IC50 = 7970 nM (pChEMBL 5.099999904632568)
Descriptors: MW 687.7, ALogP -3.44, HBA 10, HBD 10, PSA 315.6, QED 0.06
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](Oc1ccccc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: LOPJDMVSVNOUCP-FJZBUURQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 529.66 nM (pChEMBL 6.28000020980835)
Descriptors: MW 376.5, ALogP 4.92, HBA 3, HBD 0, PSA 43.37, QED 0.74
Compound (SMILES): CC(C)(CN)C(=O)NCc1cc(F)cc(OC2CCN(C(=O)c3ccc(O[C@H]4CCNC4)c(C4CCCCC4)c3)CC2)c1.Cl.Cl
InChIKey: ZXWFHZGQMBIMAM-ZXVJYWQYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 594.77, ALogP 4.9, HBA 6, HBD 3, PSA 105.92, QED 0.36
Compound (SMILES): O=S(=O)(c1ccc2c(c1)C(O)CC(C1CCOCC1)O2)N1CCCC1c1ccccc1C(F)(F)F
InChIKey: SVRRLYKJVTYFQW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled human RORgammat LBD incubated for 15 mins by by LANCE detection analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 511.56, ALogP 4.84, HBA 5, HBD 1, PSA 76.07, QED 0.64
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3ccc(F)c(F)c3)nc2-c2ccc3c(cnn3C)c2)n1
InChIKey: ZJWPVDDUMUELBN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human Hs-578T cells assessed as effect of TGF-beta-induced Smad3/4 phosphorylation
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 430.46, ALogP 5.22, HBA 5, HBD 2, PSA 71.42, QED 0.4
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc(O/N=C(\C)c3cccs3)cc2)c1
InChIKey: FBKKJSCIHBIHQP-FPHNJLIRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 377.47, ALogP 5.46, HBA 5, HBD 0, PSA 47.89, QED 0.24
Compound (SMILES): CC(C)(O)[C@H]1C[C@H](NC(=O)c2cnc3cc(C4CC4)ncc3c2)C1
InChIKey: GZQNZDQCLQQOJM-SHTZXODSSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 325.41, ALogP 2.79, HBA 4, HBD 2, PSA 75.11, QED 0.91
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(Nc3ncnc4[nH]c(C)c(C)c34)cc2)c1
InChIKey: UQYMFCGSTWDIOM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) at 25 nM using Poly(Glu, Tyr) as substrate by Kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 386.46, ALogP 5.27, HBA 4, HBD 4, PSA 94.73, QED 0.38
Compound (SMILES): C=CC(=O)N1CCCCCCCn2cc(c3ccccc32)-c2ccnc(n2)Nc2cc1ccc2OC
InChIKey: DGNRLSVNVHHACI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR d746-750/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 481.6, ALogP 6.33, HBA 6, HBD 1, PSA 72.28, QED 0.34
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NCCc3ccc(C)c(Cl)c3)n2)cc(N2CCCC2=O)c1
InChIKey: GMPYUFAQFJWRTE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 466.97, ALogP 4.08, HBA 7, HBD 2, PSA 106.26, QED 0.51
Compound (SMILES): O=C(O)c1ccc(NS(=O)(=O)c2cccc(-c3ccc4ncccc4c3)c2)cc1O
InChIKey: PNHHTEKOJQFBOQ-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) by ADP-Glo luminescent assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 420.45, ALogP 4.11, HBA 5, HBD 3, PSA 116.59, QED 0.45
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(COCc2ccccc2)c1-c1ccc(-c2ccccc2)cc1
InChIKey: MNKWXRORBSCZKY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 424.5, ALogP 6.27, HBA 4, HBD 2, PSA 66.76, QED 0.27
Compound (SMILES): O=C(O)CN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3Cl)c3ccccc32)SC1=S
InChIKey: SYRWCMVZBIORDX-MSUUIHNZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 444.92, ALogP 3.54, HBA 5, HBD 1, PSA 77.92, QED 0.57
Compound (SMILES): O=C(NO)c1ccc(CN2CC(=O)N(Cc3ccccc3)[C@H](Cc3ccccc3)C2=O)cc1
InChIKey: VFVKMAGFYMKRQA-HSZRJFAPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Fluor de lys as substrate by fluorescence based analysis
Measurement: IC50 = 9640 nM (pChEMBL 5.019999980926514)
Descriptors: MW 443.5, ALogP 2.79, HBA 4, HBD 2, PSA 89.95, QED 0.43
Compound (SMILES): O=c1c2cnc(Nc3ccc(NC4CCNCC4)cc3)cc2ncn1-c1c(Cl)cccc1Cl
InChIKey: SNGJHNSIQBFHRD-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human Wee1 (214 to end residues) incubated for 1 hr in presence of tracer 178 by fluorescence based assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 481.39, ALogP 5, HBA 7, HBD 3, PSA 83.87, QED 0.37
Compound (SMILES): Nc1ccc(-c2cnc(Cl)c(F)c2)cn1
InChIKey: CHEUSORLXDFKRU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by ADP Glo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 223.64, ALogP 2.52, HBA 3, HBD 1, PSA 51.8, QED 0.76
Compound (SMILES): Cc1nn(C)c2cc(N(CC3CCCC3)C(=O)NCCCn3cncc3C)ccc12
InChIKey: JJLGBUJTSJJZBF-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using L-glutamine-7-amido-4-methylcoumarin as substrate incubated for 10 mins in presence of pyroglutamyl peptidase by fluorometry analysis
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 408.55, ALogP 4.18, HBA 5, HBD 1, PSA 67.98, QED 0.6
Compound (SMILES): CC1(N)CCN(c2nc3ncc(Sc4cccc(Cl)c4Cl)nc3[nH]2)CC1
InChIKey: WXBBRUZOILNLED-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of IRS1 peptide-activated human recombinant SHP2 (Met1 to Leu525) expressed in Escherichia coli assessed as inhibition of dephosphorylation of 6,8-difluoro-4-methylumbelliferyl phosphate using DiFMUP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by DiFMUP assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 409.35, ALogP 4.13, HBA 6, HBD 2, PSA 83.72, QED 0.68
Compound (SMILES): CN1CCN(c2ccc(Nc3cc4ncn(-c5ccccc5F)c(=O)c4cn3)cc2)CC1
InChIKey: FXJPHSSYJPWSOD-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human Wee1 (214 to end residues) incubated for 1 hr in presence of tracer 178 by fluorescence based assay
Measurement: IC50 = 1485 nM (pChEMBL 5.829999923706055)
Descriptors: MW 430.49, ALogP 3.42, HBA 7, HBD 1, PSA 66.29, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O
InChIKey: ORKNIPZHPCWIDI-AOTTWXCTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease by FRET assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 477.58, ALogP 0.68, HBA 7, HBD 5, PSA 171.13, QED 0.29
Compound (SMILES): O=C(O)Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: RNVUABZOQQMIAU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 412.43, ALogP 2.16, HBA 6, HBD 3, PSA 138.35, QED 0.54
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(F)cc1F)[C@H]1CCc2cc(F)c(F)cc21
InChIKey: VWNQHPSLUPOOIT-RPPIVITFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 expressed in human Caco-2 cells using H-Gly-Pro-AMC as substrate measured for 30 mins by microplate reader analysis
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 612.65, ALogP 2.43, HBA 6, HBD 2, PSA 122.04, QED 0.44
Compound (SMILES): CCN(c1cc(-c2ccc(CN3CCN(C(=O)CCCCCCCC(=O)N[C@H](C(=O)N4C[C@H](OCc5ccccc5)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: FSADQQRGHMBQEA-ABRLEHMRSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1244.66
Compound (SMILES): Cc1cc(Nc2cc3c(cn2)ncc(=O)n3-c2ccc(N)cc2)ncc1N1CCSCC1
InChIKey: SQOQUABMQRRLHM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human wild type FLT3 using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 445.55, ALogP 3.36, HBA 9, HBD 2, PSA 101.96, QED 0.46
Compound (SMILES): O=C(O)c1cccc(/C=C/c2ccccc2NS(=O)(=O)c2cccc3ccccc23)c1
InChIKey: WMDHXIWGQZLULW-FOCLMDBBSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 429.5, ALogP 5.51, HBA 3, HBD 2, PSA 83.47, QED 0.4
Compound (SMILES): COc1cc2c(Nc3ccc(S(=O)(=O)c4ccccc4)cc3)ncnc2cc1OCC1CCN(C)CC1
InChIKey: FISHHOPARGMSDZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) expressed in Bac-to-Bac baculovirus expression system measured after 2 hrs by ELISA method
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 518.64, ALogP 4.94, HBA 8, HBD 1, PSA 93.65, QED 0.35
Compound (SMILES): Nc1c(C(=O)N/N=C/c2ccccc2)sc2nc(-c3ccc(Cl)cc3)cc(-c3cccs3)c12
InChIKey: YXBUCRSHFHMBDH-CCVNUDIWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hr by spectrophotometer based analysis
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 489.03, ALogP 6.69, HBA 6, HBD 2, PSA 80.37, QED 0.21
Compound (SMILES): C=CC(=O)N1CCC([C@H]2CCNc3c(C(N)=O)c(-c4cc(OC)c(C5CC5)c(OC)c4)nn32)CC1
InChIKey: NVDXHXCRQAOJQR-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) expressed in baculovirus infected Sf9 cells using Biotin-AVLESEEELYSSARQ-NH2 as substrate preincubated for 1 hrs followed by substrate addition in presence of ATP at Km concentration and measured after 1 hrs by TR-FRET assay
Measurement: IC50 = 94.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 479.58, ALogP 3.32, HBA 7, HBD 2, PSA 111.71, QED 0.59
Compound (SMILES): Nc1ccc(-c2c(-c3ccccc3)c3n(c2/C=C/C(=O)O)CCC3)cc1
InChIKey: DYEWHCHOOWMKCL-OUKQBFOZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 344.41, ALogP 4.45, HBA 3, HBD 2, PSA 68.25, QED 0.54
Compound (SMILES): O=C(N/N=C/c1cnc(N2CCCC2)nc1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: DIMLJOPEJOMHIT-SDMSFHIGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using FAM-labeled peptide as substrate incubated for 10 mins by mobility shift assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 592.03, ALogP 4.88, HBA 10, HBD 3, PSA 138.78, QED 0.19
Compound (SMILES): Cc1ncsc1-c1ccc2c(c1)OCCOCCOC[C@@H](NC(=O)C[C@@H]1N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc31)COCCOCCOCC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)NC2
InChIKey: GMEHQGWGMMKWAX-NIQMDXQVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (unknown origin) assessed as dissociation constant by ITC analysis
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 1118.78
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(COCc2ccccc2)c1-c1ccc(C(C)(C)C)cc1
InChIKey: FWBHOFIEOJZVRT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 404.51, ALogP 5.9, HBA 4, HBD 2, PSA 66.76, QED 0.4
Compound (SMILES): COc1cc(OC)c(/C=C/C(=O)c2ccc(Br)cc2)c(OC)c1
InChIKey: MQVXBYNCEQOSMU-CMDGGOBGSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate incubated for 20 mins followed by substrate addition by spectrophotometric assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 377.23, ALogP 4.37, HBA 4, HBD 0, PSA 44.76, QED 0.55
Compound (SMILES): COC(=O)c1ccc(CCNC(=O)[C@@H]2CN(C(=O)c3ccc(C(=O)N4C[C@@H](C(=O)NCCc5ccc(C(=O)OC)cc5)[C@H](C(=O)NCCc5ccc(C(=O)OC)cc5)C4)cc3)C[C@H]2C(=O)NCCc2ccc(C(=O)OC)cc2)cc1
InChIKey: YUEQWLDHHWXDFE-SGGCHTPCSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1093.2
Compound (SMILES): COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3cccs3)C2)cc1
InChIKey: OWDCGWUZLARAGV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 232.16 nM (pChEMBL 6.630000114440918)
Descriptors: MW 413.52, ALogP 3.76, HBA 6, HBD 1, PSA 84.99, QED 0.69
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3ccccc3F)nc2-c2ccc3[nH]nc([N+](=O)[O-])c3c2)n1
InChIKey: ZXJFJEDHOJMHJX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human Hs-578T cells assessed as effect of TGF-beta-induced Smad3/4 phosphorylation
Measurement: IC50 = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 443.44, ALogP 4.98, HBA 6, HBD 3, PSA 125.42, QED 0.25
Compound (SMILES): O=c1c2c(CC3CC3)ncn2c2ccccc2n1Cc1ccccn1
InChIKey: VXYGMPPNCYIPDT-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Displacement of flumazenil from alpha5 GABAA receptor (unknown origin)
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 330.39, ALogP 3.05, HBA 5, HBD 0, PSA 52.19, QED 0.58
Compound (SMILES): CC1=C(Br)/C(=C(\C)Br)OC1=O
InChIKey: BPZPXEYMNNPGEL-XQRVVYSFSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Antagonist activity against LasR-mediated quorum sensing system in Pseudomonas aeruginosa PAO1 by spectrophotometric assay
Measurement: IC50 = 17420 nM (pChEMBL 4.760000228881836)
Descriptors: MW 281.93, ALogP 2.84, HBA 2, HBD 0, PSA 26.3, QED 0.64
Compound (SMILES): C[C@]12CCCC=C1[C@H]1C[C@H]1[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: NTKDEIDBBFPRDB-VYSMZRNQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 149.97 nM (pChEMBL 6.820000171661377)
Descriptors: MW 284.44, ALogP 4.76, HBA 1, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): Cc1cc(Cn2nc(C(F)F)cc2Cl)cc(=O)n1C[C@H]1C[C@@H]1C#N
InChIKey: ZPKSTKHRFWJTKK-VXGBXAGGSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulator activity at GluN2A NMDA receptor (unknown origin) expressed in CHO cells co-expressing GluN1a in the presence of L-glutamate and glycine by Ca2+ influx assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 352.77, ALogP 3.15, HBA 5, HBD 0, PSA 63.61, QED 0.83
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(B2C=CC=CN2)cc1
InChIKey: YPJYNRANTDIQMO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 435.24
Compound (SMILES): COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCCC4)C(=S)N23)cc1
InChIKey: CHBSFJVFMYDDOV-VWNXMTODSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH in human HeLa cells assessed as reduction in hypoxia-induced VEGF expression incubated for 48 hrs by ELISA assay
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 445.59, ALogP 4.95, HBA 3, HBD 1, PSA 48.57, QED 0.58
Compound (SMILES): Cc1ncc(-c2ccc(N)nc2)cc1N
InChIKey: JRPUUZGWKFVFEG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by ADP Glo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 200.25, ALogP 1.62, HBA 4, HBD 2, PSA 77.82, QED 0.73
Compound (SMILES): CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)s3)c(CC(=O)O)n2C1
InChIKey: OEIOSWJZMFRLOA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 385.92, ALogP 5.75, HBA 3, HBD 1, PSA 42.23, QED 0.62
Compound (SMILES): Cc1n[nH]cc1/C=C1/C(=O)Nc2ccccc21
InChIKey: LYCMEUZISMOUCB-IZZDOVSWSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta (636 to 661 residues) assessed as reduction in human muscle glycogen synthase type 1 fragment phosphorylation using YRRAAVPPSPSLSRHSSPHQ(pS)EDE as substrate in presence of ATP incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 225.25, ALogP 2.21, HBA 2, HBD 2, PSA 57.78, QED 0.73
Compound (SMILES): COCCc1nc2c(N)nc3ccccc3c2n1CCCCN(Cc1ccc(F)c(OCC(=O)OC)c1)C(=O)NCCN1CCCCC1
InChIKey: GSNIVANXMXIWMS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 201.3 nM (pChEMBL 6.699999809265137)
Descriptors: MW 663.8, ALogP 4.52, HBA 10, HBD 2, PSA 137.07, QED 0.13
Compound (SMILES): CCCCc1nc2c(N)nc(NCc3ccc(C(F)(F)F)cc3)cc2n1Cc1ccccc1
InChIKey: QOVXIKGVERCGBN-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 453.51, ALogP 6.04, HBA 5, HBD 2, PSA 68.76, QED 0.34
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cccc(C(O)C(F)(F)F)c2)cc1NCc1ccccc1
InChIKey: ASHWETLKGUZRJW-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta40 (unknown origin) aggregation measured every 15 mins by fluorescence based analysis
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 402.37, ALogP 5.47, HBA 4, HBD 2, PSA 75.4, QED 0.42
Compound (SMILES): CCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OCC(=O)OC)c1
InChIKey: JIXZBAFSWGGESC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 590.73, ALogP 3.67, HBA 10, HBD 1, PSA 125.04, QED 0.19
Compound (SMILES): CC(Sc1ccncc1C(=O)N1CCc2ccccc2C1)C(=O)O
InChIKey: NWBLKFWUMKIMTD-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate incubated for 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 9820 nM (pChEMBL 5.010000228881836)
Descriptors: MW 342.42, ALogP 2.85, HBA 4, HBD 1, PSA 70.5, QED 0.87
Compound (SMILES): Clc1ccc(Nc2nc(-c3nccs3)cs2)cc1
InChIKey: JRUQTPLCBLNIGX-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 6.311 nM (pChEMBL 8.199999809265137)
Descriptors: MW 293.8, ALogP 4.66, HBA 5, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5ccccc5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: TWYAUJSGFHQKSM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human N-terminal His6-tagged recombinant full-length PLK1 expressed in baculovirus infected Sf9 cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 536.64, ALogP 3.69, HBA 10, HBD 2, PSA 104.34, QED 0.34
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(C[C@@](c2ccccc2)(c2ccc(C(F)(F)P(=O)(O)O)cc2)n2nnc3ccccc32)cc1
InChIKey: WNJKYVDDRWXWSM-AREMUKBSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B (1 to 298 residues) expressed in Escherichia coli using FDP as substrate by microplate reader
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 635.45, ALogP 5.92, HBA 5, HBD 4, PSA 145.77, QED 0.12
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN1CCCN(S(C)(=O)=O)CC1
InChIKey: HJIFSDUTJZSBIF-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 677.87, ALogP 3.61, HBA 10, HBD 1, PSA 143.96, QED 0.2
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n([C@H]5C=CCC5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: LZTPSBCGWGMOMP-QFIPXVFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human N-terminal His6-tagged recombinant full-length PLK1 expressed in baculovirus infected Sf9 cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 526.65, ALogP 3.59, HBA 10, HBD 2, PSA 104.34, QED 0.37
Compound (SMILES): CCC[C@@H](Nc1cc(Cl)cc(Cl)c1)C(=O)N1CCOCC(Nc2ncnc3[nH]ccc23)C1
InChIKey: YVEDHZRFVQCMIY-WHCXFUJUSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of unphosphorylated BTK (unknown origin) in the presence of ATP by FRET assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 477.4, ALogP 4.18, HBA 6, HBD 3, PSA 95.17, QED 0.47
Compound (SMILES): CCCC[C@@H](CCO)Nc1nc(N)nc(C)c1CCCNCc1ccc(CC(=O)OC)cc1
InChIKey: AWOUQNYJPWKMAF-NRFANRHFSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 457.62, ALogP 3.16, HBA 8, HBD 4, PSA 122.39, QED 0.24
Compound (SMILES): COc1cccc(C2(O)CCN(C(=O)Cc3ccc(Cl)cc3)CC2CN(C)C)c1
InChIKey: DZBSXXWQZPHTJM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H] DAMGO from mouse MOR expressed in CHO cell membrane incubated for 90 mins by scintillation method
Measurement: Ki = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 416.95, ALogP 3.19, HBA 4, HBD 1, PSA 53.01, QED 0.79
Compound (SMILES): CCN(c1cc(-c2ccc(CN3CCN(C(=O)CCCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: AOIZISCRIVNZJJ-XWJFFXCMSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using plate-coated histone as substrate at 5 uM incubated for 90 mins in presence of 5 uM SAM by AlphaScreen assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 1154.53
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCC3(CC2)CC(=O)c2ccc(OCCO)cc2O3)c([N+](=O)[O-])c1
InChIKey: KDHNWXMBKLGVCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant
Measurement: Ki = 78.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 477.5, ALogP 1.62, HBA 9, HBD 2, PSA 162.3, QED 0.46
Compound (SMILES): c1ccc(N2CCN(CCCOc3cccc4ccccc34)CC2)cc1
InChIKey: WVPPXJDJXUTXFI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human H3 receptor assessed as inhibition constant incubated for 90 mins by scintillation counting method
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.47, ALogP 4.43, HBA 3, HBD 0, PSA 15.71, QED 0.61
Compound (SMILES): CCCCC(NC(=O)c1oc2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1ccccc1
InChIKey: KLGZPWARUXNPFF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues) expressed in baculovirus infected Sf9 cells incubated for 1 hr by AlphaLISA analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 410.51, ALogP 4.67, HBA 4, HBD 2, PSA 88.41, QED 0.69
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cn3c(c2-c2ccccc2)CCC3)cc1
InChIKey: DHBGCEOVDIDNIG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 352.46, ALogP 4.14, HBA 3, HBD 1, PSA 51.1, QED 0.77