lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c5c(c4)OC(C)(C)C5)nn32)CC1
InChIKey: DVWVKADCIQNYMY-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 479.58, ALogP 3.15, HBA 7, HBD 2, PSA 111.71, QED 0.64
Compound (SMILES): CCCN(CCC)C(=O)CC1c2nc3ccccc3cc2C(=O)N1c1ccccc1
InChIKey: KZYDVXHKCLOHFP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat brain cortex membrane incubated for 120 mins by liquid scintillation spectrometer method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.51, ALogP 4.98, HBA 3, HBD 0, PSA 53.51, QED 0.56
Compound (SMILES): CC(=O)N[C@H]1[C@H](OCCCn2cc(CN([C@@H](C(=O)O)C(C)C)S(=O)(=O)c3ccc(-c4ccccc4)cc3)nn2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: WLPRWJCCGMDGLQ-HATSJDEBSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 675.76, ALogP 0.6, HBA 12, HBD 5, PSA 213.64, QED 0.14
Compound (SMILES): Cc1n[nH]c2ccc(-c3nc4cnc(N5CCN(C)CC5)cn4c3Nc3ccc(Cl)cc3)cc12
InChIKey: NYBUHSYAUAHCQS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) using C-terminal biotinylated tetra-acetylated histone H4 peptide as substrate incubated for 2.5 hrs by alphascreen assay
Measurement: IC50 = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 472.98, ALogP 4.73, HBA 7, HBD 2, PSA 77.38, QED 0.39
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NNC(=O)[C@H](Cc1cc2ccccc2[nH]1)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: UAHDQGJNUVNKDR-JVDGLJCLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 653.91, ALogP 6.94, HBA 5, HBD 6, PSA 152.42, QED 0.03
Compound (SMILES): CCOc1ccc(F)c(N2CC[C@@H](Oc3ccc(N4C[C@H](c5ccccc5)C[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c1
InChIKey: CSUJNCWYQQOYLV-YBRBFLOUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of PPARgamma (unknown origin)
Measurement: EC50 > 48000 nM (pChEMBL 4.318999767303467)
Descriptors: MW 532.66, ALogP 6.36, HBA 5, HBD 1, PSA 62.24, QED 0.35
Compound (SMILES): CNC(=S)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(F)cc1
InChIKey: RHRXYONVIDXPEC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A by spectrofluorimetric analysis
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 347.85, ALogP 4.13, HBA 2, HBD 1, PSA 27.63, QED 0.83
Compound (SMILES): CC(O)c1cc([N+](=O)[O-])c(Sc2ccc(Cl)cc2Cl)s1
InChIKey: BVKKLNMIMXUYOS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by Ub-PLA2 assay
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.25, ALogP 5.17, HBA 5, HBD 1, PSA 63.37, QED 0.61
Compound (SMILES): CC(C)Oc1cc(C(=O)O)cc2sc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)nc12
InChIKey: SYOKNLODJJEJFD-TUJIQRHUSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR
Measurement: EC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 662.64, ALogP 6.34, HBA 11, HBD 1, PSA 131.6, QED 0.19
Compound (SMILES): CCCCOc1ccc(C2=NN(C(N)=S)C(c3ccccc3)C2)cc1
InChIKey: XLRIFEVENZWILX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in insect cells using kynuramine as substrate incubated for 20 mins by Amplex Red reagent based fluorometric method
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 353.49, ALogP 4.26, HBA 3, HBD 1, PSA 50.85, QED 0.62
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(c1)n(Cc1ccc(F)cc1)c(=O)c1ccnn12
InChIKey: BKLTUHXMERQULP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 = 9620 nM (pChEMBL 5.019999980926514)
Descriptors: MW 449.49, ALogP 1.9, HBA 7, HBD 1, PSA 80.87, QED 0.49
Compound (SMILES): Cc1cc(N2CC3CN(C(=O)c4ccccc4C)CC3C2)nc(N2CCCC2)n1
InChIKey: HIBMCNHFZMRPIU-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cell using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate assessed as substrate cleavage by measuring concentration required for maximal response incubated for 5 days by fluorescence based assay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 391.52, ALogP 2.9, HBA 5, HBD 0, PSA 52.57, QED 0.81
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccccc3Oc3ccccc3)o2)nc2ccc([N+](=O)[O-])cc12
InChIKey: AWNCENDLAUNLLJ-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of human recombinant N-terminal His6-tagged eIF4A expressed in Escherichia coli BL21 CodonPlus cells using ATP and yeast RNA as substrate preincubated with enzyme for 20 mins followed by susbtrate addition and measured after 4 hrs by Malachite green ATPase assay
Measurement: IC50 = 20990 nM (pChEMBL 4.679999828338623)
Descriptors: MW 452.42, ALogP 6.56, HBA 6, HBD 1, PSA 115.7, QED 0.23
Compound (SMILES): O=C(N[C@H]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)O)N2C1=O)[C@H](S)Cc1ccccc1
InChIKey: RIWRWPXUDHZKIO-JSXRDJHFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Binding affinity to angiotensin-converting enzyme in rabbit lung assessed as inhibition constant
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 438.55, ALogP 2.78, HBA 4, HBD 3, PSA 86.71, QED 0.63
Compound (SMILES): NCCc1cc2cc(CN3CCOCC3)cc3c(=O)c(C(=O)NCc4ccc(Cl)cc4)cn1c23
InChIKey: DKSRURJSPCVUTF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 478.98, ALogP 2.81, HBA 6, HBD 2, PSA 89.07, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC
InChIKey: VZUMPWZEUMSXEV-NOZQJVKLSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Competitive binding affinity to full length wild type MLL (unknown origin)
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1978.24
Compound (SMILES): O=C(NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO)c1cccc(C(=O)NCCC[C@@H](NS(=O)(=O)c2ccc(OCc3cc(Br)cc(Br)c3)cc2)C(=O)NO)c1
InChIKey: LJOOWNHZCTUDSG-XRSDMRJBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P78325
Assay: Inhibition of human recombinant ADAM8 using PepDAB13 as substrate preincubated with enzyme for 45 mins followed by substrate addition and measured for 6 hrs by fluorometric assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1232.62
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3C(=O)O)ccc2OC(C(C)C)C(C)C)cc1
InChIKey: XIEIKLWOWRQAKV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) expressed in human HeLa cells
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 460.57, ALogP 7.06, HBA 3, HBD 3, PSA 87.66, QED 0.34
Compound (SMILES): COC(=O)Cc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: YYYRIEDYISPXFA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) assessed as inhibition constant
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 378.47, ALogP 3.08, HBA 6, HBD 0, PSA 69.67, QED 0.54
Compound (SMILES): CC(C)CCCC/C=C\CCCCCCCC(=O)O
InChIKey: CDQFEMZFLZBHOU-XQRVVYSFSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI in the presence of NADH using crotonyl CoA as substrate by measuring NADH consumption rate
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 268.44, ALogP 5.57, HBA 1, HBD 1, PSA 37.3, QED 0.35
Compound (SMILES): CC(C)(C)c1ccc(C23CCN(C(=O)[C@H]4C[C@]5(COC(=O)N5)C4)CC2C3)cc1
InChIKey: NNHYRRANFLKUBY-QGHRMTQGSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MGL activity in human HeLa cells assessed as reduction in cleaved [1,3-3H glycerol] level using [glycerol-1,3-3H]-oleoyl glycerol as substrate incubated for 1 hr
Measurement: IC50 = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 382.5, ALogP 3.36, HBA 3, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): CN(C)c1ccc2nc(/C=C/C=C/C=C(C#N)C#N)sc2c1
InChIKey: LSDKOPMEZMBWQB-BDWKERMESA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to Alpha-synuclein (unknown origin) assessed as dissociation constant
Measurement: Kd = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 306.39, ALogP 3.91, HBA 5, HBD 0, PSA 63.71, QED 0.63
Compound (SMILES): CC(=O)N1C(C)=C(C(=O)Nc2ccc3[nH]ncc3c2)Cn2nnnc21
InChIKey: YWDUTHOOFLHZIO-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 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 338.33, ALogP 0.83, HBA 7, HBD 2, PSA 121.69, QED 0.71
Compound (SMILES): COC(=O)c1ccc(CNC(=O)c2c(NC(=O)c3cccnc3)sc3c2CCCC3)cc1
InChIKey: GHLVVUTURZQPGI-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin)
Measurement: IC50 = 87800 nM (pChEMBL 4.059999942779541)
Descriptors: MW 449.53, ALogP 3.99, HBA 6, HBD 2, PSA 97.39, QED 0.55
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: YFICQONJUZATKZ-OVQKSSPKSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-pyr-1-apelin-13 from EGFP tagged rat apelin receptor expressed in CHO cell membrane incubated for 3 hrs by gamma counter analysis
Measurement: Ki = 0.5754 nM (pChEMBL 9.239999771118164)
Descriptors: MW 1622.74
Compound (SMILES): Oc1ccc2ccccc2c1/C=N/Nc1ncnc2c1C1CCCCC1S2
InChIKey: IEXYQDUARBDJPU-BHGWPJFGSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of recombinant PDE9A (181 to 506 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]-cGMP as substrate measured for 15 mins by liquid scintillation counter method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 376.49, ALogP 4.91, HBA 6, HBD 2, PSA 70.4, QED 0.39
Compound (SMILES): O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)[O-])cc2)n1CCCCCCCCCCCn1c(-c2ccc(OS(=O)(=O)[O-])cc2)nc2ccccc2c1=O.[Na+].[Na+]
InChIKey: WASUTTWVDYVPEG-UHFFFAOYSA-L
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using S-2366 as chromogenic substrate preincubated with enzyme for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 788.9, ALogP 7.01, HBA 12, HBD 2, PSA 196.98, QED 0.07
Compound (SMILES): O=[N+]([O-])C1=Cc2cc(C#Cc3ccc(CO)cc3)ccc2OC1C(F)(F)F
InChIKey: DMAGHFXHRJCHRS-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in human 1321N1 cells assessed as inhibition of UDP-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 375.3, ALogP 3.52, HBA 4, HBD 1, PSA 72.6, QED 0.5
Compound (SMILES): COc1ccc(C(c2c(-c3ccccc3)n(O)c3ccccc23)N2CCN(C)CC2)cc1
InChIKey: BBAJRFXAJHAPJE-UHFFFAOYSA-N
Target: Bcl-2-like protein 11/Bcl-2-related protein A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16548
Assay: Inhibition of Bfl-1/Bim (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 427.55, ALogP 4.89, HBA 5, HBD 1, PSA 40.87, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)CC
InChIKey: AZCWDMYQBZRUGM-ZTPUOJGYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to recombinant His-tagged human Bcl-2 expressed in Escherichia coli assessed as inhibition constant by SPR analysis
Measurement: Ki = 9.48 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1374.52
Compound (SMILES): O=C(Cn1c(=O)[nH]c2ccccc21)N1CCN(c2ncc(Cl)cc2-c2cnc(N3CCC(O)CC3)nc2)CC1
InChIKey: RZSJEXJNWYEMBF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 549.04, ALogP 2.14, HBA 9, HBD 2, PSA 123.48, QED 0.39
Compound (SMILES): CSCSC1=C2CC[C@@H]3C(=CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CCC1=O
InChIKey: AEGNSDNTMXTJJB-FWSJURHISA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 1199.5 nM (pChEMBL 5.920000076293945)
Descriptors: MW 376.59, ALogP 5.39, HBA 4, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): COc1cccc(C2(O)CCN(C(=O)CCc3cccc(C(F)(F)F)c3)CC2CN(C)C)c1
InChIKey: GALQJRZZGDWBSC-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 = 218.8 nM (pChEMBL 6.659999847412109)
Descriptors: MW 464.53, ALogP 3.94, HBA 4, HBD 1, PSA 53.01, QED 0.67
Compound (SMILES): COc1cccc(CNC(=O)c2n[nH]c3cc(-c4cn[nH]c4)ccc23)c1
InChIKey: CTKNRUYEEOENNF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 as substrate incubated for 4 hrs by HTRF assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 347.38, ALogP 2.89, HBA 4, HBD 3, PSA 95.69, QED 0.52
Compound (SMILES): N#Cc1ccccc1N1CCN(C[C@@H](O)COC[C@H](Cc2ccccc2)NC(=O)c2ccncc2)CC1
InChIKey: JEJVZDGRLIYMOS-RRPNLBNLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 499.62, ALogP 2.49, HBA 7, HBD 2, PSA 101.72, QED 0.42
Compound (SMILES): [2H]C([2H])Oc1cn(-c2ccc(C3CCOCC3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O
InChIKey: PFQQSVKFDVADLG-DICFDUPASA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A2 (unknown origin)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 446.48, ALogP 4.13, HBA 7, HBD 0, PSA 71.17, QED 0.46
Compound (SMILES): O=C1CC(c2cc(Cl)c(O)c(Cl)c2)Oc2cc(O)cc(O)c21
InChIKey: QMQREYZMFZIOBC-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to TTR V30M mutant (unknown origin) expressed in Escherichia coli by ITC assay
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 341.15, ALogP 3.82, HBA 5, HBD 3, PSA 86.99, QED 0.73
Compound (SMILES): Cc1cc(Oc2ccc(S(=O)(=O)N(Cc3ccccc3)c3ccc(C(=O)O)c(O)c3)cc2)cc(C)c1Cl
InChIKey: MHWCKPSUVMUWFL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: fluorescence polarization competition assay (FPCA): Molecular modeling and SILCS functional group affinity mapping (FragMaps) of the Mcl-1 binding site indicated that the carboxylic acid of designed molecule 3a (FIG. 1C) would occupy an energetically favorable region, associated with a salt bridge interaction with R263 of the Mcl-1 binding site, while the ring of the naphthyl core would bind in the p3 pocket demarcated by a favorable non-polar FragMap. The aniline was directed into the hydrophobic p2 pocket, which is also demarcated by a nonpolar FragMap. With the molecular modeling data in hand, compound 3a was then synthesized according to Scheme 1-2.Briefly, commercially available 1-hydroxy-2-naphthoic acid (4) was regioselectively 4-chlorosulfonylated to yield 5, which was isolated by pouring over ice and used without further purification. Sulfonyl chloride 5 was next reacted with 4-bromoaniline to furnish the target molecule 3a in excellent overall yield (83%). Evaluation of 3a in a fluorescence polarization competition assay (FPCA) indicated that it disrupted the Mcl-1-Bak-BH3 PPI with an IC50 of 10.9 μM, corresponding to a Ki of 2.76 μM. Given the ability of 3a to inhibit Mcl-1, a structure-activity relationship (SAR) study was developed, the results of which are presented in the tables below.
Measurement: Ki = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 538.02, ALogP 6.55, HBA 5, HBD 2, PSA 104.14, QED 0.26
Compound (SMILES): O=C(/C=C/c1ccc(S(=O)(=O)Nc2cc(F)cc(F)c2)cc1)NO
InChIKey: DAXZERYOFDXUJS-ZZXKWVIFSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 354.33, ALogP 2.28, HBA 4, HBD 3, PSA 95.5, QED 0.44
Compound (SMILES): CN(C)CCCNC(=O)Cc1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1
InChIKey: RDAXOPGNTONHMU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 (unknown origin)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 465.6, ALogP 3.67, HBA 7, HBD 3, PSA 108.06, QED 0.37
Compound (SMILES): C=CC(=O)Nc1ccc(Oc2ccc(NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)c(C)c2)cn1
InChIKey: BUUDEURITVLCEM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant His-tagged human FGFR4 (781 to 1338 residues) expressed in insect cells incubated for 1 hr by caliper mobility shift assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 568.6, ALogP 5.72, HBA 6, HBD 3, PSA 98.83, QED 0.3
Compound (SMILES): CCc1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccc3c(c2)C(O)CC(C2CCOCC2)O3)cc1
InChIKey: KXTOETCVXGIEBR-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 = 10 nM (pChEMBL 8)
Descriptors: MW 499.55, ALogP 4.62, HBA 5, HBD 1, PSA 76.07, QED 0.63
Compound (SMILES): CC1(C)c2ccccc2N(Cc2ccc(C(=O)NO)cc2)C1c1cccnc1
InChIKey: HGCZGYHCBRKJNB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using ZMAL (Z-(Ac)Lys-AMC) as fluorogenic substrate incubated for 120 mins by microplate reader assay
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 373.46, ALogP 4.24, HBA 4, HBD 2, PSA 65.46, QED 0.53
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3nc(N)nc(Nc4ccc5ccccc5c4)n3)ccc12
InChIKey: NXEZWVVLIUZJPK-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 425.45, ALogP 4.34, HBA 8, HBD 2, PSA 116.16, QED 0.4
Compound (SMILES): NCCC(c1ccccc1)N1CCc2c(-c3cccnc3)csc2C1=O
InChIKey: HOPZPDFNORQFID-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Displacement of [3H]spermidine trihydrochloride from N-terminal 6his tagged TEV fused human DHPS expressed in Escherichia coli BL21 (DE3) incubated for 120 mins in the presence of 14 uM NAD+ by radiometric assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 363.49, ALogP 3.9, HBA 4, HBD 1, PSA 59.22, QED 0.75
Compound (SMILES): CC(O)c1ccncc1NC(=O)c1ccnc(NC(=O)C2CC2)c1
InChIKey: JRQHXUDMDHJKJZ-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 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 326.36, ALogP 2.13, HBA 5, HBD 3, PSA 104.21, QED 0.78
Compound (SMILES): O=c1cc(CO)oc(CN2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1O
InChIKey: GEVNGDXKTVHVOD-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 86200 nM (pChEMBL 4.059999942779541)
Descriptors: MW 399.27, ALogP 2.46, HBA 6, HBD 2, PSA 77.15, QED 0.8
Compound (SMILES): CC(C)(O)/C=C/c1cc2c(cn1)cnn2-c1ccnc(N)n1
InChIKey: SENXNEVTBJUCRH-HWKANZROSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of GST-tagged TTBK1 (1 to 421) (unknown origin) using DNA Topoisomerase 2-alpha-Thr1342 as substrate incubated for 15 mins followed by ATP addition and further incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 1942 nM (pChEMBL 5.710000038146973)
Descriptors: MW 296.33, ALogP 1.58, HBA 7, HBD 2, PSA 102.74, QED 0.76
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[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: RVOIMCKZDXTQOS-NFEJGNADSA-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1017.37
Compound (SMILES): Cc1cc(C)n(CC(=O)N2CCN(c3ccccc3-c3ccccc3)CC2)n1
InChIKey: PDMXTXOJHWGUDX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin)
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 374.49, ALogP 3.52, HBA 4, HBD 0, PSA 41.37, QED 0.7
Compound (SMILES): O=C(Nc1nnc(SCc2ccccc2)s1)c1snnc1-c1ccccc1
InChIKey: MRESSJCBOZXVBG-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activation of Kir6.2/SUR1 (unknown origin) channel opening expressed in human T-REx-293 cells by thallium flux assay
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 411.54, ALogP 4.6, HBA 8, HBD 1, PSA 80.66, QED 0.37
Compound (SMILES): O=C(Cc1cccc(NS(=O)(=O)C2CC2)n1)Nc1cccc(Cl)c1
InChIKey: QAYNSEIPWMLTBV-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 365.84, ALogP 2.82, HBA 4, HBD 2, PSA 88.16, QED 0.82
Compound (SMILES): c1ccc(CN2CCN(CC3CSC4(CCCCC4)S3)CC2)cc1
InChIKey: GGBVFDRZRIBNNL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from sigma 1 receptor expressed in guinea pig brain membranes assessed as inhibition constant incubated for 150 mins by radioligand binding assay
Measurement: Ki = 6.16 nM (pChEMBL 8.210000038146973)
Descriptors: MW 362.61, ALogP 4.31, HBA 4, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)c1ccc(Cl)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC1=O
InChIKey: LWOGXAXHYFCBAD-JREFTJHFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1051.69
Compound (SMILES): O=C(Nc1ccc(-c2cn[nH]c2)cc1)[C@@H]1CNC[C@H]1c1ccccc1
InChIKey: YVNXUGXCJUQNLQ-RBUKOAKNSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 332.41, ALogP 3.02, HBA 3, HBD 3, PSA 69.81, QED 0.69
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC1=O)[C@@H](C)O
InChIKey: SOTXVDFJHYKWOG-NJUAEABQSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as dissociation constant
Measurement: Kd = 148.7 nM (pChEMBL 6.829999923706055)
Descriptors: MW 2085.39
Compound (SMILES): CC(C)C(C)(c1ccc(-c2cnc(N)nc2)cc1)c1ccc(-c2ccc(C(C)(C)O)nn2)cn1
InChIKey: UOLSNOSGOARORW-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human Leucocyte membrane incubated for 20 mins by radioactivity based gamma-scintillation counter assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 454.58, ALogP 4.77, HBA 7, HBD 2, PSA 110.7, QED 0.43
Compound (SMILES): N#Cc1cn(Cc2ccccc2)c2c(NCCCc3ccccc3)ncnc12
InChIKey: SXEQBLZMVHHAJH-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin)
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 367.46, ALogP 4.4, HBA 5, HBD 1, PSA 66.53, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCCCCCCC/C=C/C(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIKey: FPBOHGQTFPCPBD-WIGFTALISA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Gallus gallus
UniProt: P12276
Assay: Inhibition of Fatty acid synthase in chicken liver using [3H]-acetyl CoA as substrate preincubated for 30 mins followed by substrate addition and measured after 10 mins in presence of NADPH by scintillation counting analysis
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 1031.46
Compound (SMILES): CC(C)CN(c1cc2ccccc2s1)S(=O)(=O)c1ccc2c(c1)C(O)CC(C1CCOCC1)O2
InChIKey: FWEFZIVUVFPKQQ-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 501.67, ALogP 5.36, HBA 6, HBD 1, PSA 76.07, QED 0.49
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc(C)c1Cc1ccc(CNC2CNC2)cc1OC
InChIKey: AQVGFXCVIZLMIA-KRWDZBQOSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at recombinant human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 414.55, ALogP 1.6, HBA 8, HBD 5, PSA 117.35, QED 0.38
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CNCC(N)=O)cc1OC
InChIKey: NBBOPAJLXDVWRG-KRWDZBQOSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at recombinant human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 430.55, ALogP 1.5, HBA 8, HBD 5, PSA 148.41, QED 0.32
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccnc(Cl)c4)n3)cc2C(F)(F)F)CC1
InChIKey: UWDRPHXOMMPVSE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis recombinant PknB (1 to 331 residues) expressed in Escherichia coli BL21-Rosetta cells using GarA and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 1 hr by ATP-competitive biochemical assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 448.88, ALogP 4.71, HBA 6, HBD 1, PSA 57.18, QED 0.58
Compound (SMILES): C=CC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: HSDATHVZPPWXGQ-OEUJLIAZSA-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 = 1798.87 nM (pChEMBL 5.75)
Descriptors: MW 312.45, ALogP 4.64, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): NC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4cccc(O)c4)cc23)CC1
InChIKey: ZTBPVQXPLLMZGW-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 431.49, ALogP 5.48, HBA 4, HBD 2, PSA 62.38, QED 0.45
Compound (SMILES): CCn1c(=O)c2ccnn2c2ccc(C(=O)NCc3cccnc3C)cc21
InChIKey: HEVBHVHBNQOYQD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 361.41, ALogP 2.3, HBA 6, HBD 1, PSA 81.29, QED 0.6
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(F)c3OC)cc2)nc2cnccc12)C(N)=O
InChIKey: IPJLNZHNIMRDLH-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 455.49, ALogP 4.66, HBA 6, HBD 2, PSA 113.92, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-c4ccncc4)ccc3n2)cn1
InChIKey: VVKCXCCJTOATLV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 371.44, ALogP 4.34, HBA 5, HBD 1, PSA 72.18, QED 0.58
Compound (SMILES): C/C(=C/C(=O)Nc1nccs1)Nc1ccccc1
InChIKey: UFPYXVMYRSNSFF-KTKRTIGZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 by colorimetric enzyme immunoassay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 259.33, ALogP 3.1, HBA 4, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): C=CC(=O)N1CCC(n2nc3c(=O)[nH]nc(N)c3c2-c2oc3cc(OC)cc(OC)c3c2C)CC1
InChIKey: SEDPGUDTGFMONJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA analysis
Measurement: IC50 = 84.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 478.51, ALogP 2.79, HBA 9, HBD 2, PSA 141.5, QED 0.42
Compound (SMILES): CC[C@](C)(O)C#Cc1cc2c(ccn2-c2ccnc(N)n2)cn1
InChIKey: ISYRCGISNANONJ-KRWDZBQOSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of GST-tagged TTBK1 (1 to 421) (unknown origin) using DNA Topoisomerase 2-alpha-Thr1342 as substrate incubated for 15 mins followed by ATP addition and further incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 307.36, ALogP 1.91, HBA 6, HBD 2, PSA 89.85, QED 0.71
Compound (SMILES): CN(C)CCc1cc(O)c(O)c2c1CCc1ccccc1-2
InChIKey: GYSXAUVBDDQZPQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] raclopride from D2DR (unknown origin)
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 283.37, ALogP 2.97, HBA 3, HBD 2, PSA 43.7, QED 0.85
Compound (SMILES): Nc1ncnc2c1c(-c1cc(O)c(Br)c(F)c1)nn2[C@H]1CCc2ccccc21
InChIKey: YMJZVFOXTQFEED-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) at 1 uM
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 440.28, ALogP 4.22, HBA 6, HBD 2, PSA 89.85, QED 0.49
Compound (SMILES): CCSc1nc(-c2ccc(C)cc2)n2nc(C)cc2n1
InChIKey: OYWBTOWJISWVSU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 284.39, ALogP 3.52, HBA 5, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Cc1ccsc1C(=O)Nc1cc(CN2CCN(C(=O)CO)CC2)ccc1/C=C/c1n[nH]c2ccccc12
InChIKey: SIJKXSMUXNJNQM-HRNDJLQDSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A kinase expressed in MDA-MB-468 cells
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 515.64, ALogP 3.99, HBA 6, HBD 3, PSA 101.56, QED 0.35
Compound (SMILES): CN(C)CCCP(=O)(O)CP(=O)(O)O
InChIKey: YPMCBFPMORFWAY-UHFFFAOYSA-N
Target: Isopentenyl-diphosphate Delta-isomerase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: Q46822
Assay: Inhibition of Escherichia coli IPP isomerase
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 245.15, ALogP 0.34, HBA 3, HBD 3, PSA 98.07, QED 0.58
Compound (SMILES): CCCCNc1nc(N)nc(C)c1Cc1cc(CC(=O)OCC2CCN(C)CC2)ccc1OC
InChIKey: VSFWCPUMFWQQEE-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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 469.63, ALogP 3.61, HBA 8, HBD 2, PSA 102.6, QED 0.38
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: DCAPVKRRRPGVMZ-AIIXQKBASA-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 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 556.74, ALogP 7.35, HBA 5, HBD 0, PSA 69.67, QED 0.21
Compound (SMILES): Cn1cnc2c(cnn2CC(=O)Nc2ccncc2Cl)c1=O
InChIKey: SSYJDXWTHRPQHT-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Displacement of labelled SMRT peptide from BCL6 BTB domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 318.72, ALogP 0.82, HBA 7, HBD 1, PSA 94.7, QED 0.77
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccccc4)n3)cc2C(F)(F)F)CC1
InChIKey: CWFRZEJQFAQELA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis recombinant PknB (1 to 331 residues) expressed in Escherichia coli BL21-Rosetta cells using GarA and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 1 hr by ATP-competitive biochemical assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 413.45, ALogP 4.66, HBA 5, HBD 1, PSA 44.29, QED 0.67
Compound (SMILES): COc1cc(NC(=O)c2nnn(Cc3ccc(CN4CCOCC4)cc3)c2N)cc(OC)c1
InChIKey: WXQPHXOIKZHRPJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel by Q-patch clamp assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 452.52, ALogP 2.01, HBA 9, HBD 2, PSA 116.76, QED 0.53
Compound (SMILES): CC(=O)N1c2cnc(NC(=O)OCC3(C(F)(F)F)CC3)nc2C2(CCCCC2)C1(C)C
InChIKey: JDELMZBOFIXWGA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21463
Assay: Antagonist activity at TSHR in rat FRTL-5 cells assessed as reduction in cAMP production incubated for 2 hrs by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 440.47, ALogP 4.71, HBA 5, HBD 1, PSA 84.42, QED 0.74
Compound (SMILES): CCCCC[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCCC=C12
InChIKey: XMTVISLAECGBLA-JMCHSHGGSA-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 = 11994.99 nM (pChEMBL 4.920000076293945)
Descriptors: MW 342.57, ALogP 6.71, HBA 1, HBD 0, PSA 17.07, QED 0.41
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4cc(OC)ccc4n3[C@H](C)c3ccc(C)cc3)cc2)cc1
InChIKey: VGZMDERNCAHNEZ-HSZRJFAPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-fused RORgamma LBD (262 to 507 residues) transfected in HEK293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 567.71, ALogP 6.6, HBA 6, HBD 1, PSA 90.29, QED 0.22
Compound (SMILES): C#CCCC(=O)Nc1nc2ccccc2c2sc(CCC)nc12
InChIKey: ZWSYAQOCYGWTMI-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 in HEK-Blue hTLR8 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 323.42, ALogP 4.15, HBA 4, HBD 1, PSA 54.88, QED 0.72
Compound (SMILES): CCC(C)c1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: SITNOQXAZILCRX-JBJVTEQASA-N
Target: Ectonucleoside triphosphate diphosphohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49961
Assay: Inhibition of human NTPDase1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 563.29, ALogP -0.12, HBA 14, HBD 7, PSA 279.13, QED 0.19
Compound (SMILES): O=C1CC2CCc3ccsc3C2=NN1CCN1CCN(Cc2ccccc2)CC1
InChIKey: BNGICRROXYSOFL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Competitive inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by varing concentrations of substrate addition and measured for 5 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 408.57, ALogP 3.06, HBA 5, HBD 0, PSA 39.15, QED 0.76
Compound (SMILES): N#Cc1ccccc1N1CCN(C[C@@H](O)COC[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)CC1
InChIKey: QSUSOTUHCHGTAN-KAYWLYCHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 613.58, ALogP 3.41, HBA 7, HBD 2, PSA 105.9, QED 0.32
Compound (SMILES): Cc1c2cc(Cl)cc1NS(=O)(=O)CCCCC[C@H]1CN(CCN1C(=O)C(C)C)C2
InChIKey: ZUEPDBNKYPPMQO-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 442.03, ALogP 3.63, HBA 4, HBD 1, PSA 69.72, QED 0.72
Compound (SMILES): O=C(/C=C/C(F)(F)F)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2O[C@@H]2CCOC2)CC1
InChIKey: KNPJUTBUULNVFG-LERPRCHQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770-N771 ins NPG mutant (unknown origin)
Measurement: IC50 = 1.53 nM (pChEMBL 8.8100004196167)
Descriptors: MW 615.41, ALogP 6.48, HBA 7, HBD 1, PSA 85.81, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: ADTNZHNGYYAVIN-OGFQRHRDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 886.08, ALogP -5.11, HBA 13, HBD 15, PSA 413.68, QED 0.02
Compound (SMILES): N[C@H]1CCCN(c2ccc(Nc3cc4ncn(-c5c(Cl)cccc5Cl)c(=O)c4cn3)cc2)C1
InChIKey: GKWKFXDTPAWBBB-HNNXBMFYSA-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 481.39, ALogP 4.76, HBA 7, HBD 2, PSA 89.07, QED 0.44
Compound (SMILES): CN1CCN(CCCNC(=O)CCCCCC2=C(CCCCCC(=O)NCCCN3CCN(C)CC3)C(=O)c3c(N)cccc3C2=O)CC1
InChIKey: BYFFOGIKOQTEBD-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi TryR
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 679.95, ALogP 3.35, HBA 9, HBD 3, PSA 131.32, QED 0.14
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3nc(N4CCC4)ccc3c2)CC1
InChIKey: NIKNQXXNJQJXHC-QAQDUYKDSA-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 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 368.48, ALogP 2.9, HBA 5, HBD 2, PSA 78.35, QED 0.87
Compound (SMILES): C[C@@H]1CN(c2ccc(Nc3cc4ncn(-c5c(Cl)cccc5Cl)c(=O)c4cn3)cc2)C[C@H](C)N1
InChIKey: UOCFOBXGINZDSC-IYBDPMFKSA-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 495.41, ALogP 5.02, HBA 7, HBD 2, PSA 75.08, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H]1C(=O)N1[C@H](C(=O)OCc2ccccc2)[C@@H]1C(=O)OCc1ccccc1
InChIKey: KEMMYXYZFDGSMT-NGEBXWNVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Binding affinity to Cathepsin B (unknown origin) assessed as inhibition constant
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 593.68, ALogP 3.2, HBA 8, HBD 1, PSA 131.09, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(-c3ccc(N)nc3)cnc2Cl)cc1
InChIKey: IDLXVEXFNKKHDA-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 416.93, ALogP 4.48, HBA 5, HBD 2, PSA 97.97, QED 0.61
Compound (SMILES): CC1(C)CCc2c(sc3nc(CCN4CCOCC4)nc(N4CCN(C(=O)c5ccco5)CC4)c23)C1
InChIKey: GLNRBQIRIDUWHP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 90 mins by liquid scintillation spectrometry analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 509.68, ALogP 3.64, HBA 8, HBD 0, PSA 74.94, QED 0.52
Compound (SMILES): CN1C(=O)C2C(c3ccccc3)C(C#N)=C(N)OC2N(C)C1=O
InChIKey: USHUFQIXJXHBBC-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease by phenol red method
Measurement: IC50 = 98770 nM (pChEMBL 4)
Descriptors: MW 312.33, ALogP 0.96, HBA 5, HBD 1, PSA 99.66, QED 0.83
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n(C5C=CCC5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: LZTPSBCGWGMOMP-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 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 526.65, ALogP 3.59, HBA 10, HBD 2, PSA 104.34, QED 0.37
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc(C)c1Cc1ccc(CN2CCN(C)CC2)cc1OC
InChIKey: XIYZLMSOQHQKEN-FQEVSTJZSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at recombinant human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 < 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 442.61, ALogP 2.29, HBA 8, HBD 3, PSA 99.77, QED 0.52
Compound (SMILES): CC(C)n1nc(-c2nnc(C3C4CN(C5CCC5)CC43)o2)c2ccccc21.O=C(O)C(=O)O
InChIKey: RZQYGOMRYRZHLD-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.47, ALogP 3.86, HBA 6, HBD 0, PSA 59.98, QED 0.7
Compound (SMILES): COc1ccc(C(=O)NC2(C(=O)O)CCCCCC2)cc1OCCc1cccc(Cl)c1
InChIKey: RQCXVXBEIILIGJ-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 445.94, ALogP 4.88, HBA 4, HBD 2, PSA 84.86, QED 0.57