lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@@H]1O[C@H](n2ccc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: WXRGFPHDRFQODR-HZLPDVBGSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of recombinant DOT1L (unknown origin) using 3H-SAM/chicken erythrocyte nucleosomes as substrate preincubated for 30 mins followed by substrate addition measured after 2 hrs by microplate reader method
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 539.68, ALogP 2.85, HBA 9, HBD 5, PSA 150.79, QED 0.26
Compound (SMILES): COc1ncc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: POOYWDOOHWPQCU-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of recombinant FTO (unknown origin) using m6A Broccoli as substrate incubated for 2 hrs
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 258.31, ALogP 2.34, HBA 6, HBD 1, PSA 73.92, QED 0.76
Compound (SMILES): Cn1cc(-c2cc(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)nc3)ccn2)cn1
InChIKey: OMVAYCDDPIHBDR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged recombinant human FLT3 (564 to 958 residues) measured by spectrophotometric analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 446.44, ALogP 3.7, HBA 7, HBD 2, PSA 111.03, QED 0.47
Compound (SMILES): Cc1nc2cnc3ccc(-c4ccc(O)c(F)c4)cc3c2n1C1CCN(C)CC1
InChIKey: BDQFHBBRZXUCHG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using Kinase/Tyr 6 peptide as substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 390.46, ALogP 4.67, HBA 5, HBD 1, PSA 54.18, QED 0.54
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCC(c2ncnc3c2[C@H](C)CC(=O)N3)CC1)c1ccc(Cl)cc1
InChIKey: GOYYZWVHKVWBGY-OXQOHEQNSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant AKT2 (120 to 481 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 470.02, ALogP 4.06, HBA 5, HBD 2, PSA 87.22, QED 0.67
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)C/C=C(\F)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: UJVAKTSNKRZVJI-XRELOVPQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell membrane measured after 90 mins by liquid scintillation counting method
Measurement: Ki = 372.4 nM (pChEMBL 6.429999828338623)
Descriptors: MW 657.79, ALogP 3.78, HBA 6, HBD 4, PSA 145.07, QED 0.21
Compound (SMILES): CC(=O)OCc1cn(C[C@H](NC(=O)[C@@H](C)c2ccccc2)c2ccc(OCC3CCC3)cc2)nn1
InChIKey: XNYJXVFPFCWMAB-SIBVEZHUSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 476.58, ALogP 4.18, HBA 7, HBD 1, PSA 95.34, QED 0.42
Compound (SMILES): C=Cc1ncc2n1CCN(c1nc(OCC3CCCN3C)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc13)C2
InChIKey: ZWYLFPJRBWHHFO-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human MIA PaCa-2 cells assessed as reduction in ERK phosphorylation incubated for 2 to 4 hrs by HTRF assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 573.08, ALogP 5.61, HBA 8, HBD 1, PSA 87.99, QED 0.28
Compound (SMILES): COc1cccc(F)c1-n1cc2c(-c3ccc(N4CCN(C)CC4)cc3)n[nH]c2cc1=O
InChIKey: MJOMTQMYUKPQBG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: HPK1 Kinase Binding Assay: A stock solution of 1 mM test compound was prepared in DMSO. The compound plate was prepared by 3-fold and 11-point serial dilutions. 0.1 μL of the compound in DMSO was transferred from the compound plate to the white 384 well polystyrene plates. The assay buffer contained 50 mM HEPES, pH 7.5, 0.01% Tween-20, 5 mM MgCl2, 0.01% BSA, and 5 mM DTT. 5 μl of 4 nM active HPK1 (SignalChem M23-11G) prepared in the buffer was added to the plate. The enzyme concentration given was based on the given stock concentration reported by the vender. 5 μl of 18 nM tracer 222 (ThermoFisher PV6121) and 4 nM LanthaScreen Eu-Anti GST antibody (ThermoFisher PV5595) were added. After one hour incubation at 25° C., the plates were read on a PHERAstar FS plate reader (BMG Labtech). Ki values were determined.
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 433.49, ALogP 3.28, HBA 6, HBD 1, PSA 66.39, QED 0.54
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(NC(CO)Cc3ccccc3)nc(N3CCOCC3)n2)cn1
InChIKey: WEUTVUGITJRHGR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1L0
Assay: Inhibition of PI3Kbeta in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 9290 nM (pChEMBL 5.03000020980835)
Descriptors: MW 474.49, ALogP 2.99, HBA 8, HBD 3, PSA 109.42, QED 0.48
Compound (SMILES): Cc1c(C#Cc2ccc(CN3CCC(CO)CC3)cc2)cc(C(F)F)c2cn(C(C(=O)Nc3nccs3)c3ncn4c3CCC43CC3)nc12
InChIKey: XGCQKFFIRIFVIZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 681.81, ALogP 6.2, HBA 9, HBD 2, PSA 101.1, QED 0.19
Compound (SMILES): COc1ccc(CNC2=NS(=O)(=O)c3cc(Cl)ccc3N2)cc1
InChIKey: PQFVYSDMRVRQCL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 351.82, ALogP 2.61, HBA 5, HBD 2, PSA 79.79, QED 0.89
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H](n2cc(-c3ccc4c(N)n[nH]c4c3)nn2)C[C@H]1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: OHHSWQIUXWNAGL-BTYIYWSLSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 590.99, ALogP 5.27, HBA 8, HBD 3, PSA 144.05, QED 0.29
Compound (SMILES): Nc1sc(-c2ccc(-c3cn(CCCCCCNc4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)nn3)cc2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: RFQBQUGNAHLERP-FYAOQCJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1 receptor expressed in Flp-In-CHO cells assessed as stimulation of calcium mobilization by calcium mobilization assay
Measurement: EC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 839.9, ALogP 6.6, HBA 15, HBD 5, PSA 199.35, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIKey: FMYLPALWYNDFHN-TXKDVJNZSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of recombinant ERAP2 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using R-AMC as substrate by flourescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 566.66, ALogP 2.02, HBA 7, HBD 6, PSA 183.84, QED 0.15
Compound (SMILES): C=CCNC(=O)C(Cc1ccccc1)NC(=O)C(c1cc(Br)ccc1OC)N1CCOCCOCCNC(=O)CC(C)(C)CC1=O
InChIKey: QHJZXDWIODMAQP-UHFFFAOYSA-N
Target: Interleukin-17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q16552
Assay: Binding affinity at His tagged human IL-17A expressed in Escherichia coli BL21-(DE3) assessed as dissociation constant incubated for 30 mins by MST analysis
Measurement: Kd = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 701.66, ALogP 3.33, HBA 7, HBD 3, PSA 135.3, QED 0.32
Compound (SMILES): O=C(N[C@@H](Cc1coc2ccccc12)B(O)O)[C@H]1C[C@@H]2CC[C@H]1O2
InChIKey: RFQDLTYXNINJON-YUDUHTQSSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 329.16
Compound (SMILES): CC(C)n1cc(Nc2ncc3ccc(=O)n(C(C)C)c3n2)cn1
InChIKey: WANOQCJEBRGYPS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 312.38, ALogP 2.89, HBA 7, HBD 1, PSA 77.63, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCNC(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: MAARMQUENBUSOG-DATVRVMLSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 = 4445 nM (pChEMBL 5.349999904632568)
Descriptors: MW 1024.1
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2Cl)n1
InChIKey: IVMHUPZOHKZLPZ-WHCFWRGISA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of His-tagged recombinant mouse Gal-3 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by time resolved fluorescence based assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 571.34, ALogP 2.95, HBA 10, HBD 3, PSA 131.34, QED 0.31
Compound (SMILES): COc1cc(S)c(/N=N/c2cccc(C#N)c2C#N)cc1OC
InChIKey: MCXGLAOEBLDSCR-FMQUCBEESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B assessed as inhibition of H2O2 production using p-tyramine as substrate
Measurement: IC50 = 80260 nM (pChEMBL 4.099999904632568)
Descriptors: MW 324.37, ALogP 4.15, HBA 7, HBD 1, PSA 90.76, QED 0.68
Compound (SMILES): C=CCC(O)(CC=C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: LPLLZSOEZAVGBO-XHBYIXHHSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Cricetulus griseus
UniProt: P00347
Assay: Induction of HMGCR degradation in CHO-7 cells incubated for 16 hrs by immunoblotting assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 498.79, ALogP 7.22, HBA 3, HBD 3, PSA 60.69, QED 0.29
Compound (SMILES): CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3cccn3)[C@H](C)C2)cn1
InChIKey: SYIPMMMMYIYKNH-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 in human U2SO cells assessed as reduction in CXCL10-induced beta-arrestin recruitment by TANGO assay
Measurement: IC50 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 481.5, ALogP 2.95, HBA 9, HBD 0, PSA 89.27, QED 0.53
Compound (SMILES): N#Cc1cnc2ccc(=O)n(CCCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2c1
InChIKey: SEEBUHTYKMBMPL-MDKPJZGXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Ionworks electrophysiology assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 515.53, ALogP 1.92, HBA 10, HBD 2, PSA 151.47, QED 0.47
Compound (SMILES): N#Cc1ccc(-n2ccc(CC(=O)Nc3ccc(F)cc3)n2)cc1C(F)(F)F
InChIKey: NHPPXRZVKDOUPD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to full length androgen receptor (unknown origin) assessed as dissociation constant at 5 uM measured after 15 mins by biolayer interferometry assay
Measurement: Kd = 10050 nM (pChEMBL 5)
Descriptors: MW 388.32, ALogP 4.08, HBA 4, HBD 1, PSA 70.71, QED 0.68
Compound (SMILES): C[C@H](F)Cn1ccc2nc(Nc3cnn([C@H]4C[C@H]5C[C@@H]4CN5C)c3)nc(NC3(C)CC3)c2c1=O
InChIKey: RQNDQPPUVJDHID-MGTHKWJCSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in IL1-stimulated human KARPAS-299 cells assessed as fluorescence intensity
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 466.57, ALogP 3.32, HBA 9, HBD 2, PSA 92.9, QED 0.55
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2cc(-c3ccccc3)nc3ccc(Cl)cc23)c1
InChIKey: BIKYNZUEZOEFPI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 171.8 nM (pChEMBL 6.760000228881836)
Descriptors: MW 437.91, ALogP 4.45, HBA 4, HBD 2, PSA 102.15, QED 0.49
Compound (SMILES): CNC(=O)N(c1ccc(S(=O)(=O)Nc2ccon2)cn1)c1cc(F)c(-c2ccc(F)c(OC(F)(F)F)c2)cc1OC
InChIKey: SNLDBSCWZMGMQE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 599.49, ALogP 5.2, HBA 8, HBD 2, PSA 135.89, QED 0.26
Compound (SMILES): NC(=O)c1c(N)n(-c2c(Cl)ccc(O)c2Cl)c2nc3ccccc3nc12
InChIKey: RHLCWIADKMKGBA-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of WEE1 (unknown origin)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 388.21, ALogP 3.27, HBA 6, HBD 3, PSA 120.05, QED 0.49
Compound (SMILES): CC1(O)CN(Cc2ccc(Cl)cc2)[C@@]2(CCN(C3CCCCC3)C2=O)C1
InChIKey: QEIQKKDDRJNTDS-LBAQZLPGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human PBMC cells using 3H-cortisone as substrate assessed as conversion of cortisone to cortisol by ELISA
Measurement: IC50 > 37 nM (pChEMBL 7.432000160217285)
Descriptors: MW 376.93, ALogP 3.6, HBA 3, HBD 1, PSA 43.78, QED 0.88
Compound (SMILES): CNC(=O)c1cnc(Nc2ccnc(N3CC[C@@H](O)[C@@H](F)C3)n2)cc1NC(C)C
InChIKey: GSSUNCVMLHLMAZ-DZGCQCFKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged recombinant wild type human EGFR expressed in baculovirus infected Sf9 insect cells expression system using 5-FAM-EEPLYINSFPAKKK-CONH peptide as substrate preincubated for 10 mins followed by peptide substrate addition in presence of ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.46, ALogP 1.7, HBA 8, HBD 4, PSA 115.3, QED 0.58
Compound (SMILES): Nc1nnc(-c2ccccc2O)cc1-c1ccccc1
InChIKey: SDAWPVIWTVUTCC-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to His6/FLAG-tagged SMARCA4 (unknown origin) by isothermal titration calorimetric assay
Measurement: Kd = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 263.3, ALogP 3.1, HBA 4, HBD 2, PSA 72.03, QED 0.74
Compound (SMILES): COc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)n2)c1Cl
InChIKey: OLFFNBYRJZHMRQ-CALCHBBNSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of wild-type FGFR2 (unknown origin) by radiometric kinase activity assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 581.51, ALogP 5.93, HBA 10, HBD 3, PSA 109.35, QED 0.23
Compound (SMILES): N#Cc1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: RJOWJTOQJWFHJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 315.4, ALogP 1.54, HBA 4, HBD 2, PSA 95.98, QED 0.79
Compound (SMILES): C=CC(=O)NCC(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: HYUPHTCREDOBCB-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human recombinant tissue transglutaminase expressed in Escherichia coli using Cbz-Glu-(gamma-p-nitrophenylester)Gly (AL5) as substrate assessed as substrate hydrolysis by measuring KI incubated for 20 mins by colorimetric analysis
Measurement: Ki = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 359.47, ALogP 1.18, HBA 3, HBD 1, PSA 69.72, QED 0.77
Compound (SMILES): O[C@@H](CN1[C@@H]2CC[C@H]1C/C(=C\c1ccc(F)cc1)C2)c1ccc(F)cc1
InChIKey: YUWCEAQXZGTROM-SGUYPJSFSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma 2 receptor in rat liver membrane measured after 120 mins by microbeta counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 355.43, ALogP 4.71, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): O=C(O)c1ccc(/C=C\c2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cc[nH]c2)cc1
InChIKey: WYDKQIDQSWKBHJ-TWGQIWQCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as N-terminal biotinylated PGC1a coactivator peptide recruitment by TR-FRET assay
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 458.82, ALogP 6.88, HBA 3, HBD 2, PSA 79.12, QED 0.34
Compound (SMILES): CC[C@@H]1NC(=O)[C@@H]2[C@H](Cl)[C@H](Cl)CN2C(=O)[C@@H](CC)NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](CO)NC1=O
InChIKey: YWGAKIGNXGAAQR-PKSDNKBDSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Antagonist activity at STING in MEF cells by Flowcytometry assay
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 570.47, ALogP -0.06, HBA 6, HBD 5, PSA 156.94, QED 0.32
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)[C@]12ON=C(c3cncc(-c4ccc(F)cc4)c3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: ZNZADJMEJGXZJX-CDOHHPMZSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 467.5, ALogP 4.92, HBA 5, HBD 2, PSA 92.26, QED 0.45
Compound (SMILES): FC(F)(F)c1ccccc1Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1
InChIKey: MDEPQSUEZICJOR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: In Vitro BTK Kinase Assay: The purpose of the BTK in vitro assay is to determine compound potency against BTK through the measurement of IC50. Compound inhibition is measured after monitoring the amount of phosphorylation of a fluorescein-labeled polyGAT peptide (Invitrogen PV3611) in the presence of active BTK enzyme (Upstate 14-552), ATP, and inhibitor. The BTK kinase reaction was done in a black 96 well plate (costar 3694). For a typical assay, a 24 μL aliquot of a ATP/peptide master mix (final concentration; ATP 10 μM, polyGAT 100 nM) in kinase buffer (10 mM Tris-HCl pH 7.5, 10 mM MgCl2, 200 μM Na3PO4, 5 mM DTT, 0.01% Triton X-100, and 0.2 mg/ml casein) is added to each well. Next, 1 μL of a 4-fold, 40× compound titration in 100% DMSO solvent is added, followed by adding 15 uL of BTK enzyme mix in 1× kinase buffer (with a final concentration of 0.25 nM). The assay is incubated for 30 minutes before being stopped with 28 μL of a 50 mM EDTA solution. Aliquots (5 μL) of the kinase reaction are transferred to a low volume white 384 well plate (Corning 3674), and 5 μL of a 2× detection buffer (Invitrogen PV3574, with 4 nM Tb-PY20 antibody, Invitrogen PV3552) is added. The plate is covered and incubated for 45 minutes at room temperature. Time resolved fluorescence (TRF) on Molecular Devices M5 (332 nm excitation; 488 nm emission; 518 nm fluorescein emission) is measured. IC50 values are calculated using a four parameter fit with 100% enzyme activity determined from the DMSO control and 0% activity from the EDTA control.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.47, ALogP 6.1, HBA 4, HBD 2, PSA 56.84, QED 0.4
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(C(=O)NCc4ccccc4)s3)cccc2s1
InChIKey: CRLFBJGERQILPV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B incubated for 130 mins in presence of ATP by ADP-Glo kinase assay
Measurement: Ki = 277.9 nM (pChEMBL 6.559999942779541)
Descriptors: MW 392.51, ALogP 4.66, HBA 4, HBD 2, PSA 72.19, QED 0.52
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1n[nH]c2ccc(OC(CC)c3c(Cl)cncc3Cl)cc12
InChIKey: QIIJEKCKPNCOAC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 25 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 482.37, ALogP 6.66, HBA 5, HBD 3, PSA 91.93, QED 0.24
Compound (SMILES): CNS(=O)(=O)c1cc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)ccc1C
InChIKey: MUNNYYPAUIOQLL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 72.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 483.58, ALogP 2.9, HBA 7, HBD 3, PSA 144.14, QED 0.38
Compound (SMILES): NC(CCOc1ccc(S(N)(=O)=O)cc1)C1COc2ccccc2O1
InChIKey: GHVPEVBTYVRTHA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 261.5 nM (pChEMBL 6.579999923706055)
Descriptors: MW 364.42, ALogP 1.27, HBA 6, HBD 2, PSA 113.87, QED 0.8
Compound (SMILES): COc1cccc(Cn2ccc3c(N4CCC(O)CC4)nc4ccccc4c32)c1
InChIKey: NNMTWAQBOIRBAE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorometric analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 387.48, ALogP 4.21, HBA 5, HBD 1, PSA 50.52, QED 0.57
Compound (SMILES): C=CC(=O)N1CCN(c2c3ccc(-c4cccc(F)c4)cc3nn2Cc2ccccc2)CC1
InChIKey: BPENEDJSHAUQGD-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Binding affinity to His-tagged recombinant BFL-1 (1 to 151 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 262.4 nM (pChEMBL 6.579999923706055)
Descriptors: MW 440.52, ALogP 4.73, HBA 4, HBD 0, PSA 41.37, QED 0.42
Compound (SMILES): Nc1nc(NCCc2cccc(Cl)c2Cl)nc(NCCc2c[nH]c3ccccc23)n1
InChIKey: ZOAXAKJUBSMZJB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 5967 nM (pChEMBL 5.21999979019165)
Descriptors: MW 442.35, ALogP 4.55, HBA 6, HBD 4, PSA 104.54, QED 0.32
Compound (SMILES): CCC(C)/C=C(\C)C1=Cc2cc3c(c(O)c2CO1)C(=O)C(O)(CC(C)=O)C(OC)=C3
InChIKey: AEUOEFHLXREGMT-VGOFMYFVSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of human constitutive proteasome subunit beta type-2 in human erythrocytes using fluorogenic substrate by UV-spectrometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 412.48, ALogP 4.15, HBA 6, HBD 2, PSA 93.06, QED 0.73
Compound (SMILES): CN1CCN(CCOc2ccc(C3NC(=O)N(C)C4=C3C(=O)c3ccccc34)cc2)CC1
InChIKey: LDWVEMASATVTSS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by competitive fluorometric binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.52, ALogP 2.62, HBA 5, HBD 1, PSA 65.12, QED 0.79
Compound (SMILES): Cl.Oc1cccc(C2NCCc3c2[nH]c2ccc(F)cc32)c1
InChIKey: ACGUNJJWFUZPRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 282.32, ALogP 3.25, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): COC(=O)[C@@]1(N)C[C@H](CCB(O)O)CC[C@H]1CNC(=O)[C@@H](N)C(C)C
InChIKey: AEULXKZMPQKVGX-WFGGJUAMSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of recombinant human ARG2 expressed in Escherichia coli using L-arginine hydrochloride as substrate incubated for 1 hr by colorimetric assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 357.26
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)NCCN6CCOCC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: BSYIHZUWQRIXAR-DWKDZXJCSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Mus musculus
UniProt: Q61503
Assay: Inhibition of mouse CD73 assessed as reduction in inorganic phosphate release upon substrate hydrolysis using AMP/ATP as substrate incubated for 1 hr followed by substrate addition and measured after 2 hrs by malachite green reagent based colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 612.9, ALogP 7.16, HBA 5, HBD 2, PSA 88.1, QED 0.31
Compound (SMILES): COc1cccc2c(CNCC3(N4CCCC4)COC3)c[nH]c12
InChIKey: JLQSLRLIGYGZSB-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of recombinant FTO (unknown origin) using m6A Broccoli as substrate incubated for 2 hrs
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 315.42, ALogP 2.13, HBA 4, HBD 2, PSA 49.52, QED 0.86
Compound (SMILES): CCCCc1ccc(-c2cn(-c3ccc(CN4CC(C(=O)OC)C4)cc3)nn2)cc1
InChIKey: LEGAFTGQEYRMNA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 63.2 nM (pChEMBL 7.199999809265137)
Descriptors: MW 404.51, ALogP 3.88, HBA 6, HBD 0, PSA 60.25, QED 0.53
Compound (SMILES): Cc1ccc(Cl)cc1-n1[se]c2ccccc2c1=O
InChIKey: WAADVORYRRJSIG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using QS1 as substrate incubated for 2 mins by spectrofluorometry
Measurement: IC50 = 37.81 nM (pChEMBL 7.420000076293945)
Descriptors: MW 322.65
Compound (SMILES): CCN(CC)CC.O=C(O)c1cc(-c2ccc(CN(Cc3ccccc3)Cc3ccco3)o2)ccc1O
InChIKey: DWLBYTCTLVBDCO-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WU19
Assay: Inhibition of N-terminal His-tagged mouse recombinant glycolate oxidase expressed in Escherichia coli BL21 (DE3) cells using glycolate as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 403.43, ALogP 5.15, HBA 5, HBD 2, PSA 87.05, QED 0.42
Compound (SMILES): Cc1cc(Nc2cc(-c3ccnc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cn(C)c2=O)nn1C
InChIKey: QTKKIUMPXCVBTG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of His-tagged full-length recombinant wild-type human BTK (Ala2 to Ser659 residues) expressed in baculovirus infected insect cells incubated for 30 mins in presence of ATP by Microfluidic chip based mobility shift assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 543.6, ALogP 3.86, HBA 10, HBD 2, PSA 119.86, QED 0.35
Compound (SMILES): C#CCN(C)CCCOc1cc(NC(=O)CCCCCCC(=O)NO)c(Cl)cc1Cl
InChIKey: DWUDHPNWSNKHLF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 (379 to 382 residues) using RHKKAc-AMC fluorogenic peptide as substrate by fluorescence assay
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 458.39, ALogP 4.11, HBA 5, HBD 3, PSA 90.9, QED 0.17
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1C=CC(=O)C2(C)C
InChIKey: ALHWFXUZICSNIA-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 306.32, ALogP 3.51, HBA 4, HBD 0, PSA 64.35, QED 0.7
Compound (SMILES): CCCCCCC(C)CSC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: HJXMKSKEFRCAQQ-WQNJHDECSA-N
Target: Appetite-regulating hormone (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBU3
Assay: Displacement of C-terminal Cys-tagged human LEAP2-SmBiT tracer from C-terminal Cys-tagged human Ghrelin expressed in HEK293T cells by microplate reader based NanoBiT-binding assay
Measurement: IC50 = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 3387.03
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(C(=O)N4CCC(C)CC4)c(C)[nH]c3c2)ncc1Cl
InChIKey: UBOIYRRBODYKCS-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST-tagged human ceritinib-resistant ALK L1196M mutant (1058 to 1620 residues) cytoplasmic domain expressed in baculovirus infected Sf21 cells incubated for 1 hrs in the presence of ATP by mobility shift assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 532.05, ALogP 5.64, HBA 6, HBD 4, PSA 115.04, QED 0.26
Compound (SMILES): O=C(NCc1ccc(NS(=O)(=O)C2CC2)cc1C(F)(F)F)c1ccc2[nH]ccc2c1
InChIKey: HJWUQKJXJXAEMF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of (1R,3S)-N-(4-methoxy-2-(trifluoromethyl)benzyl)-3-((7-nitrobenzo[c][1,2,5]-oxadiazol-4-yl)amino)cyclohexane-1-carboxamide from NanoLuc-fused human sEH ( 1 to 555 residues) expressed in HEK293T cells incubated for 5 hrs by NanoBRET analysis
Measurement: Ki = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 437.44, ALogP 4.02, HBA 3, HBD 3, PSA 91.06, QED 0.54
Compound (SMILES): COc1cc(C2CC(c3ccc(N)cc3)=NN2C(N)=S)cc(OC)c1OC
InChIKey: RYMAKNDVYGWPAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 16.94 nM (pChEMBL 7.769999980926514)
Descriptors: MW 386.48, ALogP 2.69, HBA 6, HBD 2, PSA 95.33, QED 0.6
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccc(CNC(=N)N)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(CN)cc1
InChIKey: OHGVYZIHLIULCP-HPUNYJORSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin (unknown origin)
Measurement: IC50 = 9.53 nM (pChEMBL 8.020000457763672)
Descriptors: MW 750.95, ALogP -0.99, HBA 8, HBD 14, PSA 328.12, QED 0.04
Compound (SMILES): COC(=O)Nc1cc(-c2cc(Cl)c(OC[C@@](C)(N)CC(C)C)cn2)ccn1
InChIKey: JYLJLYWRGYOUPG-IBGZPJMESA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UHJ0
Assay: Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed as inhibition constant incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 392.89, ALogP 4.12, HBA 6, HBD 2, PSA 99.36, QED 0.73
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4cc(Cl)c(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)cn5)cn4)ncc3F)cc2n1C(C)C
InChIKey: GVTPJDCVHRXXRR-FZEVHQGJSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant N-terminal GST/His6-fusion tagged human CDK4/Cyclin D3 expressed in Sf9 insect cells using 5-FAM-IPTSPITTTYFFFKKK as substrate preincubated for 10 mins followed by substrate addition and incubated for 3 hrs in presence of ATP by caliper mobility shift analysis
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 693.23, ALogP 6.73, HBA 12, HBD 2, PSA 132.79, QED 0.19
Compound (SMILES): O=Cc1ccnc(-c2cccc3c2CC(CO)c2c(-c4ccc(Br)cc4)ccc(O)c2-3)c1
InChIKey: CYRDCAMECXSHES-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Mixed type inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by Lineweaver-Burk plot analysis
Measurement: Ki = 7640 nM (pChEMBL 5.119999885559082)
Descriptors: MW 486.37, ALogP 6, HBA 4, HBD 2, PSA 70.42, QED 0.35
Compound (SMILES): O=C1CC(c2ccc(C(F)(F)F)cc2)=NN1c1ccccn1
InChIKey: HYMVCDGPPOAVAW-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction in CHO-K1 cells transfected with PD-1-YFP/SHP-2-CFP and measured by FRET assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 305.26, ALogP 3.24, HBA 3, HBD 0, PSA 45.56, QED 0.85
Compound (SMILES): CCC#CCOc1ccc2cc(C(c3ccc(F)cc3)n3cncn3)oc2c1
InChIKey: UBJZHEYYTQHDEG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using ethoxyresorufin as substrate and measured by LC-MS/MS analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 375.4, ALogP 4.59, HBA 5, HBD 0, PSA 53.08, QED 0.48
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)N6CCCCC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: SWSYSKDQWQIXIA-KTQFYHDFSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Mus musculus
UniProt: Q61503
Assay: Inhibition of mouse CD73 assessed as reduction in inorganic phosphate release upon substrate hydrolysis using AMP/ATP as substrate incubated for 1 hr followed by substrate addition and measured after 2 hrs by malachite green reagent based colorimetric assay
Measurement: IC50 = 14650 nM (pChEMBL 4.829999923706055)
Descriptors: MW 567.86, ALogP 8.72, HBA 3, HBD 1, PSA 66.84, QED 0.35
Compound (SMILES): O=C(O)CCNC(=S)NCCCC[C@H](NS(=O)(=O)c1cccc(F)c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCCC1
InChIKey: CVIOEZHAWIHZMK-NSOVKSMOSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 688.85, ALogP 2.85, HBA 6, HBD 7, PSA 181.52, QED 0.08
Compound (SMILES): Cc1ccc(-c2cn([C@H]3CC[C@@H](N)CC3)c3ncnc(N)c23)c(F)c1
InChIKey: DSKYHEJWWIBREA-BETUJISGSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-SRC by kinase assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 339.42, ALogP 3.57, HBA 5, HBD 2, PSA 82.75, QED 0.75
Compound (SMILES): CNc1ncnc2c(C)[nH]nc12
InChIKey: SUUWWTXOJILAMU-UHFFFAOYSA-N
Target: YTH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96MU7
Assay: Binding affinity to GST-tagged YTHDC1 m6A-reader domain (unknown origin) using RRACH-containing methylated oligoRNA incubated for 3 hrs by HTRF assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 163.18, ALogP 0.7, HBA 4, HBD 2, PSA 66.49, QED 0.65
Compound (SMILES): CCCc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3cnc4cccnc43)[C@H](C)C2)cn1
InChIKey: SQIWTCCTICJGQD-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCR3 receptor internalization in human venous whole blood incubated for 30 mins by flow cytometer analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 530.58, ALogP 4.05, HBA 9, HBD 0, PSA 92.93, QED 0.37
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NC(=O)c4ccc5c(n4)NC(=O)CO5)CO3)c2n1
InChIKey: GOMYQMSOGFDKOC-QNEUBCLTSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity incubated for 25 min by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 499.46, ALogP 0.58, HBA 10, HBD 3, PSA 154.02, QED 0.44
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(c4ccccn4)CC3)nc12
InChIKey: HKQICQOKDDYTSK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChe using butyrylthiocholine iodide as substrate incubated for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 381.51, ALogP 3.15, HBA 6, HBD 1, PSA 61.36, QED 0.74
Compound (SMILES): COc1cc2ccc(N)nc2cc1OCCCN1CCCC1
InChIKey: CHUIQUQYVCFQBQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin)
Measurement: IC50 = 5230.6 nM (pChEMBL 5.28000020980835)
Descriptors: MW 301.39, ALogP 2.69, HBA 5, HBD 1, PSA 60.61, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C)c3ccc(Cl)cc32)cc1N1CCNCC1
InChIKey: XACBCOMHVYXIRY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at recombinant human 5HT6R expressed in CHO cells assessed as inhibition of 5HT-stimulated cAMP accumulation incubated for 4 hrs by luminescence counter analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 419.93, ALogP 3.26, HBA 6, HBD 1, PSA 63.57, QED 0.7
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIKey: IKEQMDLYPNVQGH-WGQQHEPDSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Agonist activity at human P2X2R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 715.4, ALogP 2.1, HBA 16, HBD 5, PSA 291.27, QED 0.1
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(F)c2)ccn1
InChIKey: KSQKMAYGHCGBRP-FQEVSTJZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UHJ0
Assay: Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed as inhibition constant incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 375.44, ALogP 4.21, HBA 5, HBD 2, PSA 86.47, QED 0.76
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(NC(=O)CC(=O)Nc4ccccc4N)cc3)n2)cc(OC)c1OC
InChIKey: HVSBNNNQURJPMU-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 546.61, ALogP 4.62, HBA 9, HBD 3, PSA 141.87, QED 0.15
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H]1OC(=O)C[C@]12O
InChIKey: NLUGVTJBNRSIKH-UQZPWQSVSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Modulation of ER-beta (unknown origin)
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 328.41, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.72
Compound (SMILES): CC(C)Sc1ncc2cc3cnccc3c(N)c2n1
InChIKey: RMABLVJCCGQAJL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of recombinant mouse CLK1 expressed in bacteria using GRSRSRSRSRSR as substrate in presence of ATP measured after 30 mins by ADP-Glo assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 270.36, ALogP 3.26, HBA 5, HBD 1, PSA 64.69, QED 0.33
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(N[C@H]4CCCc5cc(C#N)ccc54)cc23)ccn1
InChIKey: DPNPYGJVEWBPON-QFIPXVFZSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length LRRK2 G2019S mutant (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 379.47, ALogP 5.29, HBA 4, HBD 2, PSA 77.39, QED 0.51
Compound (SMILES): C[C@H]1COC(=O)N1c1nc(-c2cnc(N)nc2C(F)(F)F)cc(N2CCOCC2)n1
InChIKey: OCRVUMRJWROVQZ-VIFPVBQESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: A0A0G2K344
Assay: Inhibition of PI3Kalpha in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 425.37, ALogP 1.72, HBA 9, HBD 1, PSA 119.59, QED 0.78
Compound (SMILES): Cc1ccc(C)c(-n2nc(-c3ccccc3)c(/N=N/c3ccc(Br)cc3)c2-c2ccccc2)c1
InChIKey: YQMCNHPLMJLGGZ-QNEJGDQOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by esterase activity assay
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 507.44, ALogP 9, HBA 4, HBD 0, PSA 42.54, QED 0.22
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c3cc(Cl)ccc3n2)cc1OC
InChIKey: JGGOSDKWAUIMRS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 305.3 nM (pChEMBL 6.510000228881836)
Descriptors: MW 497.96, ALogP 4.47, HBA 6, HBD 2, PSA 120.61, QED 0.41
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(C(C)C)nc3ccccc32)cc1
InChIKey: VOYHEHMHTGTXDI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125-I]-[Sar1Ile8]-angiotensin II from human AT2R expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 547.72, ALogP 7.04, HBA 6, HBD 1, PSA 90.29, QED 0.2
Compound (SMILES): Cc1cc(-c2cc(C(F)(F)F)c(OC[C@@](C)(N)CC(C)C)cn2)ccn1
InChIKey: YXRJMGXKRWHQME-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 367.42, ALogP 4.61, HBA 4, HBD 1, PSA 61.03, QED 0.81
Compound (SMILES): Cc1nc(NC(=O)NC(=O)C2CCCCC2)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: NCPIMEOPSFOWKB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged recombinant human FLT3 (564 to 958 residues) measured by spectrophotometric analysis
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 434.5, ALogP 4.21, HBA 7, HBD 2, PSA 111.03, QED 0.62
Compound (SMILES): COc1ccc(Cl)cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)B(O)O
InChIKey: WSXFPNVKXNASKV-ICSRJNTNSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit (unknown origin) using Suc-LLVY-AMC as flurogenic substrate measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 446.74
Compound (SMILES): COc1ccc(OCC(=O)NCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: GKWIIBXDVVYQCP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC-AA as substrate preincubated with enzyme for 10 mins followed by substrate addition for 2 hrs by fluorometric analysis
Measurement: IC50 = 40800 nM (pChEMBL 4.389999866485596)
Descriptors: MW 368.48, ALogP 3.1, HBA 4, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): O=C(NC1CCN(C(=O)C2CC2)CC1)NC12CC3CC(F)(CC(C1)c1ccccc13)C2
InChIKey: BNFYTHLRVDDRAT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse sEH in using using Nonfluorescent Cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate incubated for 5 mins
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 425.55, ALogP 3.99, HBA 2, HBD 2, PSA 61.44, QED 0.77
Compound (SMILES): O=C(CCCCl)Nc1ccc2ncnc(Nc3ccc4[nH]ccc4c3)c2c1
InChIKey: SUPHEZJBHOETQP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR L858R/T790M double mutant using GGMEDIYFEFMGG as substrate in presence of ATP by radiometric assay
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 379.85, ALogP 4.81, HBA 4, HBD 3, PSA 82.7, QED 0.42
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)NC4COC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: OBSOMKJTNWRJBO-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 446.51, ALogP 2.17, HBA 7, HBD 2, PSA 114.85, QED 0.62