lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Nc2ncnc3c2c(C)cn3-c2ccc(C)c(C)c2)cc1Cl
InChIKey: JVKFOVOCSXSKPZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant PI5P4Kalpha (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 392.89, ALogP 5.75, HBA 5, HBD 1, PSA 51.97, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1O)c1ccco1
InChIKey: JNYDUWAOQFRHRB-HWKANZROSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Binding affinity to human MAO-B using kynuramine as substrate incubated for 30 mins by absorbance based assay
Measurement: Ki = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 246.22, ALogP 2.29, HBA 5, HBD 3, PSA 90.9, QED 0.44
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NC(C)c1ccc(O)cc1)OC(=O)CCCCCCCCCCC
InChIKey: OHBKMLNPXVRWIF-AARGBPIESA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 679.02, ALogP 8.93, HBA 8, HBD 3, PSA 127.95, QED 0.05
Compound (SMILES): COCCCC(=O)N(C)CCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.O=C(O)C(F)(F)F
InChIKey: FKEYBQUXJBIQQC-GNAFDRTKSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist potency at human H1 receptor
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 511.07, ALogP 3.99, HBA 6, HBD 0, PSA 67.67, QED 0.36
Compound (SMILES): C[C@]1(O)C[C@@H](NC(=O)c2cnc3cc(C4CC4)ncc3c2)C1
InChIKey: XOMONZPKDUAEKB-XFHMXUHZSA-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 297.36, ALogP 2.15, HBA 4, HBD 2, PSA 75.11, QED 0.91
Compound (SMILES): Cc1nccn1-c1cc(C(=O)Nc2cccc(-c3cc(C(=O)OCCN4CCOCC4)[nH]n3)c2)cc(C(F)(F)F)c1
InChIKey: HPTSLTMIIJYRQT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 568.56, ALogP 4.33, HBA 8, HBD 2, PSA 114.37, QED 0.3
Compound (SMILES): O=C(Nc1cncc(-c2ccccc2)c1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: PXMDNOCHJZJAFM-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 358.4, ALogP 3.74, HBA 4, HBD 2, PSA 83.98, QED 0.73
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(COCc2ccccc2)c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HDHFYUURMGSJHJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 484.39, ALogP 6.64, HBA 4, HBD 2, PSA 66.76, QED 0.23
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cn4c5c(cccc35)OCC4)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: SPWALQRNNTYGQY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGR-induced EGFR phosphorylation in human A549 cells pretreated for 2 hrs followed by EGF stimulation by immune assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 562.07, ALogP 5.02, HBA 9, HBD 2, PSA 96.78, QED 0.26
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)cc2)c2cc(C)[nH]c2c1=O
InChIKey: POICMTYCJMMADL-ONEGZZNKSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Displacement of biotinylated small-molecule ligand from recombinant His-tagged BRD9 (unknown origin) measured after 10 mins by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 391.47, ALogP 3.35, HBA 4, HBD 1, PSA 67.33, QED 0.69
Compound (SMILES): CCCCC/C=C/C/C=C\C/C=C/C/C=C/CCCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: MVVPIAAVGAWJNQ-KRVWOSPUSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at TRPM8 (unknown origin)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 439.64, ALogP 6.9, HBA 3, HBD 3, PSA 69.56, QED 0.14
Compound (SMILES): CCCCCCCCNC(=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)NCCCCCCCC
InChIKey: MTKQPBTYQUYUGZ-KSARFYTHSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 901.21, ALogP 7.36, HBA 6, HBD 4, PSA 157.02, QED 0.07
Compound (SMILES): Cc1ccc(-n2ncc3c(Nc4cccc(Cl)c4)ncnc32)cc1C
InChIKey: JIMJSSCKCHZCRJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant PI5P4Kalpha (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 349.83, ALogP 4.83, HBA 5, HBD 1, PSA 55.63, QED 0.58
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCC(=O)NCC1CCN(Cc2ccccc2)CC1
InChIKey: UZKLZUYEAQMEHQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 7060 nM (pChEMBL 5.150000095367432)
Descriptors: MW 436.6, ALogP 4.19, HBA 4, HBD 3, PSA 87.46, QED 0.36
Compound (SMILES): O=C(NO)c1ccc(CN2CC(=O)N(c3ccccc3)C(CCc3ccccc3)C2=O)cc1
InChIKey: GHQPQSAPBIKEBH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Fluor de lys as substrate by fluorescence based analysis
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 443.5, ALogP 3.18, HBA 4, HBD 2, PSA 89.95, QED 0.43
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(NCCc1cccc(F)c1)c1ncncc12
InChIKey: BAABXZIJMLOGRY-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of C-terminal Nano-Luc fused human CK2alpha expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 362.36, ALogP 3.67, HBA 5, HBD 2, PSA 88, QED 0.53
Compound (SMILES): O=C1/C(=C(\O)c2cccc(Br)c2)Sc2ccccc21
InChIKey: UTNUAZFAJIZSBF-FYWRMAATSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate incubated for 20 mins by fluorescence assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 333.21, ALogP 4.66, HBA 3, HBD 1, PSA 37.3, QED 0.61
Compound (SMILES): CC(C)C[C@@H](C(N)=O)n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: RULYMXTUXOPDIG-ZDUSSCGKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as Ki by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 337.41, ALogP 0.66, HBA 6, HBD 2, PSA 133.96, QED 0.8
Compound (SMILES): O=C(O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)O)[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: MQGDWMAIORRQQL-PERWYLSZSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 678.74, ALogP 2.58, HBA 6, HBD 4, PSA 173.42, QED 0.25
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(CCCCC3CCCO3)c2n1
InChIKey: GPUYPNFHCLMCFI-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in cryopreserved human PBMC assessed as IFN-alpha production after 24 hrs by MSD assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 349.44, ALogP 2.23, HBA 7, HBD 2, PSA 108.05, QED 0.67
Compound (SMILES): COc1cccc(COCc2c(C=O)c(O)c(O)c(C)c2-c2ccccc2)c1
InChIKey: KVPKAPLEHXOKLQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 378.42, ALogP 4.61, HBA 5, HBD 2, PSA 75.99, QED 0.46
Compound (SMILES): NC(=O)c1cc(F)c(N[C@H]2CC[C@H](N)CC2)cc1F
InChIKey: SFYGSKZPWABCFC-ZKCHVHJHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 269.3, ALogP 1.75, HBA 3, HBD 3, PSA 81.14, QED 0.78
Compound (SMILES): C[C@@H](Nc1ncnc2c1cc(-c1ccccc1)c(=O)n2C)c1cc(N)cc(C(F)(F)F)c1
InChIKey: HWJGEOMYKWCXDN-CYBMUJFWSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of 6His-tagged SOS1 (unknown origin) mediated GST-tagged KRAS G12D activation preincubated for 15 mins followed by KRAS G12D addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 85.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 439.44, ALogP 4.77, HBA 6, HBD 2, PSA 85.83, QED 0.45
Compound (SMILES): COc1cc(N2CC[C@@H](Oc3ccc(N4C[C@H](OCCCC#N)[C@@H](C)[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c(Cl)cn1
InChIKey: FMCVYACWSRCBOZ-UAVGYUILSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 by calcium based FLIPR analysis
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 557.09, ALogP 5.03, HBA 8, HBD 1, PSA 108.15, QED 0.38
Compound (SMILES): COc1ccc2c(c1)N(CCN1CCOCC1)c1ccccc1S2
InChIKey: ABTQVVCMAQHRTM-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 = 1415 nM (pChEMBL 5.849999904632568)
Descriptors: MW 342.46, ALogP 3.63, HBA 5, HBD 0, PSA 24.94, QED 0.84
Compound (SMILES): Cc1c(C(=O)N[C@H](CCC2CC2)C(=O)Nc2ccc(C#N)cc2)[nH]c2c1C(=O)CC(C)(C)C2
InChIKey: OWORSODZTADOQX-LJQANCHMSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 446.55, ALogP 4.28, HBA 4, HBD 3, PSA 114.85, QED 0.59
Compound (SMILES): Cc1cc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)nn2n1
InChIKey: LCWJETAJRKSWDF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) using biotinylated NAD as substrate assessed as inhibition of autoPARsylation activity incubated for 1 hr by ELISA
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 284.32, ALogP 1.62, HBA 5, HBD 2, PSA 83.28, QED 0.75
Compound (SMILES): CCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCOCCOCCOCCP(=O)(O)O)OC(=O)CCCCCCCCCCCCC
InChIKey: HCMUJYQLFRUOAW-LJEWAXOPSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells relative to control
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 855.17, ALogP 8.25, HBA 11, HBD 4, PSA 192.94, QED 0.03
Compound (SMILES): CN(c1ncnc2[nH]ccc12)C1COCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1
InChIKey: UEFUOTRLUUOUJH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of unphosphorylated BTK (unknown origin) in the presence of ATP by FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 449.34, ALogP 3.04, HBA 6, HBD 2, PSA 86.38, QED 0.62
Compound (SMILES): O=c1c2cncn2c2ccc(Br)cc2n1Cc1cccnc1
InChIKey: DXRFLGVWSRQJHG-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Displacement of flumazenil from alpha5 GABAA receptor (unknown origin)
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 355.19, ALogP 2.86, HBA 5, HBD 0, PSA 52.19, QED 0.56
Compound (SMILES): CC(C)(O)c1ccc(-c2cn3c(F)c(F)cc3c(=O)[nH]2)cc1
InChIKey: OKVSYWJACIIIKC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) using biotinylated NAD as substrate assessed as inhibition of autoPARsylation activity incubated for 1 hr by ELISA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 304.3, ALogP 2.8, HBA 3, HBD 2, PSA 57.5, QED 0.76
Compound (SMILES): CS(=O)(=O)c1cccc(NC(=O)c2nnc(Sc3c(Cl)cncc3Cl)s2)c1
InChIKey: BRWZIPDLZJXBMU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 461.38, ALogP 4.05, HBA 8, HBD 1, PSA 101.91, QED 0.61
Compound (SMILES): CCN(CC)CCOc1ccc2c(=O)cc(-c3ccc(OC)cc3)oc2c1
InChIKey: HDCMDGLXHFWWIA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 367.45, ALogP 4.19, HBA 5, HBD 0, PSA 51.91, QED 0.6
Compound (SMILES): N#Cc1nc(N2CCOCC2)nc(N(Cc2ccc(F)cc2)CC2CCCNC2)n1
InChIKey: XJYILXVUDBIEFU-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 411.49, ALogP 1.73, HBA 8, HBD 1, PSA 90.2, QED 0.77
Compound (SMILES): CC1(N)CCN(c2nc3ccc(Sc4cccnc4C(F)(F)F)cc3[nH]2)CC1
InChIKey: QNPAOFRIQCCUGL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of IRS1 peptide-activated human recombinant SHP2 (Met1 to Leu525) expressed in Escherichia coli assessed as inhibition of dephosphorylation of 6,8-difluoro-4-methylumbelliferyl phosphate using DiFMUP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by DiFMUP assay
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 407.47, ALogP 4.45, HBA 5, HBD 2, PSA 70.83, QED 0.67
Compound (SMILES): CC1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1
InChIKey: URPAMPUXAMWDMZ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 338.52, ALogP 5.41, HBA 3, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): CC(C)(O)C12CC(C1)N(c1cc(-n3ncc4ccc([C@]5(C#N)CC56CC6)cc43)ncn1)C2
InChIKey: GGXPLAVPWWUICR-QJDQLVHXSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST20-tagged human LRRK2 G2019S mutant using LRRKtide peptide preincubated for 15 mins followed by substrate addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 426.52, ALogP 3.5, HBA 7, HBD 1, PSA 90.86, QED 0.69
Compound (SMILES): c1ccc(C2(c3ccccc3)OC[C@H](CNCCOc3ccccc3-c3ccncc3)O2)cc1
InChIKey: NOUZOGGHCLLGOM-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-HT1AR transfected in HEK293 cells assessed as inhibition constant
Measurement: Ki = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 452.55, ALogP 5.03, HBA 5, HBD 1, PSA 52.61, QED 0.36
Compound (SMILES): C[C@]1(O)C[C@@H](NC(=O)c2cnc3cc(N4CCC4)ncc3c2)C1
InChIKey: KKRQJBUGHSFQDU-XFHMXUHZSA-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 312.37, ALogP 1.48, HBA 5, HBD 2, PSA 78.35, QED 0.9
Compound (SMILES): CS(=O)(=O)Nc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(Cl)cc3)C2=O)cc1
InChIKey: LOSIFPMBGPRRNJ-HSZRJFAPSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as forskolin -induced cAMP level incubated for 30 mins in presence of IBMX by HTRF HiRange cAMP assay
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 513.02, ALogP 4.7, HBA 4, HBD 3, PSA 107.61, QED 0.44
Compound (SMILES): O=C(O)c1cccc(CP(=O)(O)O)n1
InChIKey: HIDJRVUSOKZHOS-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM1 (unknown origin) by spectroscopic analysis
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 217.12, ALogP 0.46, HBA 3, HBD 3, PSA 107.72, QED 0.63
Compound (SMILES): O=C1NCCc2c1cnn2-c1ccnc(Cc2cc(F)cc(C(F)(F)F)c2)c1
InChIKey: VASPFLVEEOBQOS-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293F assessed as cAMP accumulation preincubated for 30 mins followed by cAMP detection reagent and measured after 1 hr by HTRF analysis
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 390.34, ALogP 3.3, HBA 4, HBD 1, PSA 59.81, QED 0.7
Compound (SMILES): CCc1c(-c2ccc(Cl)cc2)cnc(N)c1-c1ccc(O)cc1
InChIKey: UATGLRYKYYREMW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rho as substrate incubated for 1 hrs
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 324.81, ALogP 4.92, HBA 3, HBD 2, PSA 59.14, QED 0.72
Compound (SMILES): CCc1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@@H]2CO)n1
InChIKey: GHTORLCXAYWNJL-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) in human T cells in venous blood assessed as receptor internalization incubated for 30 mins in presence of CXCL10 by flow cytometric analysis
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 550.49, ALogP 2.5, HBA 10, HBD 1, PSA 113.16, QED 0.47
Compound (SMILES): CCc1cc[n+](CCCOc2ccc3c(=O)cc(-c4ccc(OC)cc4)oc3c2)cc1
InChIKey: KDZHELLCLDWNFW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 416.5, ALogP 4.79, HBA 4, HBD 0, PSA 52.55, QED 0.31
Compound (SMILES): COc1cccc(CNC(=O)c2nn(C)c3cc(-c4cn[nH]c4)ccc23)c1
InChIKey: XHTKNEGJOZJXTR-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 361.4, ALogP 2.9, HBA 5, HBD 2, PSA 84.83, QED 0.57
Compound (SMILES): O=C(Nc1cc2c(=O)n(CC3(O)CCN(C(=O)C4CC4)CC3)cnn2c1)c1csc(-c2ccccc2)n1
InChIKey: ACLTVZNTMRTBOO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 518.6, ALogP 2.64, HBA 9, HBD 2, PSA 121.83, QED 0.4
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(Cc2cccnc2)C1
InChIKey: PHSFKZJXSLCQCX-WIISGGPLSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 535.6, ALogP 3.25, HBA 6, HBD 1, PSA 91, QED 0.43
Compound (SMILES): CCN(CCNC(=O)Nc1ccc(C(C)(C)C)cc1)c1nc(C)cc(Nc2ccc3nc(C)cc(N)c3c2)n1
InChIKey: YKDQMVWTDBOGBF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L (unknown origin)
Measurement: IC50 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 526.69, ALogP 5.91, HBA 7, HBD 4, PSA 121.09, QED 0.23
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(C)(O)CC(C2CCOCC2)O3)cc1
InChIKey: CWJWWCJTNRNNCD-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 487.66, ALogP 4.89, HBA 5, HBD 1, PSA 76.07, QED 0.6
Compound (SMILES): Cc1ccc(Nc2nc(NS(=O)(=O)c3cc(C)c(C)cc3C)n[nH]2)cc1
InChIKey: GSNDLMRDKBWGLD-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human DNA polymerase beta by fluorescence anisotropy
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 371.47, ALogP 3.58, HBA 5, HBD 3, PSA 99.77, QED 0.64
Compound (SMILES): C/C=C1\NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)C/C(C)=C/Cl)[C@@H](C)CC)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O
InChIKey: CWLDDHHTMAJFMM-LKVOOIPRSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of elastase in human neutrophil using MeOSuc-AAPV-AMC as substrate by fluorescence based analysis
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 1021.61
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H]1CC[C@H](CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)C(=O)O)C(=O)O
InChIKey: WQXBCSQPDGAZOA-FWEHEUNISA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA in human LNCaP cells after 45 mins in presence of 68Ga-labeled PSMA-10 by gamma counting assay
Measurement: Ki = 9.33 nM (pChEMBL 8.029999732971191)
Descriptors: MW 844.92, ALogP -2.26, HBA 13, HBD 10, PSA 336.09, QED 0.05
Compound (SMILES): O=C(CCc1cn(Cc2ccc3oc(-c4ccc(Cl)cc4)cc(=O)c3c2)nn1)Nc1ccccc1
InChIKey: TURWCVPYMUJFKE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B by fluorescence spectrophotometry assay
Measurement: IC50 = 32910 nM (pChEMBL 4.480000019073486)
Descriptors: MW 484.94, ALogP 5.32, HBA 6, HBD 1, PSA 90.02, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(-c3cnn(C(C)C)c3)c(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: SZNSOOAPEHXTGF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGR-induced EGFR phosphorylation in human A549 cells pretreated for 2 hrs followed by EGF stimulation by immune assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 633.8, ALogP 6.36, HBA 10, HBD 2, PSA 105.37, QED 0.15
Compound (SMILES): COc1ccc([C@@H](C)NC(=O)c2sc3nnc(C)c(C)c3c2N)cc1F
InChIKey: RKUJNYIUSSLNNZ-SNVBAGLBSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulator activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 in presence of EC20 concentration of acetylcholine by calcium mobilization assay
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 374.44, ALogP 3.53, HBA 6, HBD 2, PSA 90.13, QED 0.73
Compound (SMILES): CN1C(=O)N(C)[C@@]2(Oc3c(O)cc4c(c3C3C(=O)c5[nH]cc(CCN)c5C(=O)C32)CC[N+]4(C)C)C1=O
InChIKey: CYVDSZIMBLANKS-KRFIBBNCSA-O
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to IDO1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 494.53, ALogP 0.74, HBA 7, HBD 3, PSA 146.03, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2cn(nn2)CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]2Cc3cn(nn3)CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WFGDYAOBCJPUOD-CDGAGUHJSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P15884
Assay: Inhibition of beta-catenin/Tcf4 (unknown origin) in human SW480 cells assessed as reduction in cyclin D1 level qRT-PCR analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 3048.56
Compound (SMILES): Cc1cc(=O)c(O)c(CO)n1CCCn1cc(COc2cc3ccccc3oc2=O)nn1
InChIKey: KGEFCJWVCMQACO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 438.44, ALogP 1.72, HBA 10, HBD 2, PSA 132.61, QED 0.4
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)N[C@@H](CC)COCC(=O)O)OC(=O)CCCCCCCCCCC
InChIKey: XAMRZEFCYDPQPL-DCMFLLSESA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 689.01, ALogP 7.34, HBA 9, HBD 3, PSA 154.25, QED 0.05
Compound (SMILES): CC[C@H](C)COc1cc2ccccc2nc1N
InChIKey: YZWADUOSJBYTTM-JTQLQIEISA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 (27 to 287 residues) in HEK-Blue hTLR8 cells assessed as induction of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 230.31, ALogP 3.24, HBA 3, HBD 1, PSA 48.14, QED 0.88
Compound (SMILES): COCCOc1cc2ncnc(Nc3cccc(Cl)c3)c2c2c1OC(COC)CO2
InChIKey: VCPWXLOXCKUNRM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation by Kinase-Glo luminescent assay
Measurement: IC50 = 10.29 nM (pChEMBL 7.989999771118164)
Descriptors: MW 431.88, ALogP 3.84, HBA 8, HBD 1, PSA 83.96, QED 0.54
Compound (SMILES): CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(OC)cc(-c2ccncc2)c1
InChIKey: KEPLBUUTAQCZOE-CQSZACIVSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of wild type Staphylococcus aureus DHFR
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 373.46, ALogP 3.43, HBA 6, HBD 2, PSA 99.94, QED 0.68
Compound (SMILES): O=C(NCCc1ccc(F)cc1)[C@@H]1CN(C(=O)c2ccc3cc(C(=O)N4C[C@@H](C(=O)NCCc5ccc(F)cc5)[C@H](C(=O)NCCc5ccc(F)cc5)C4)ccc3c2)C[C@H]1C(=O)NCCc1ccc(F)cc1
InChIKey: YZGCKFJSTSZXOC-SGGCHTPCSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 983.08, ALogP 6.21, HBA 6, HBD 4, PSA 157.02, QED 0.08
Compound (SMILES): COc1ccc2c(c1)C(=O)CC1(CCN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC1)O2
InChIKey: HRRLKCWFIQQCIC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant
Measurement: Ki = 7520.4 nM (pChEMBL 5.119999885559082)
Descriptors: MW 447.47, ALogP 2.26, HBA 8, HBD 1, PSA 142.07, QED 0.56
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CNCCO)cc1OC
InChIKey: LTKRFNKOSOBSBZ-SFHVURJKSA-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 = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 417.55, ALogP 2.01, HBA 8, HBD 5, PSA 125.55, QED 0.31
Compound (SMILES): O=C(NCCc1ccc(F)cc1)[C@@H]1CN(C(=O)C#CC(=O)N2C[C@@H](C(=O)NCCc3ccc(F)cc3)[C@H](C(=O)NCCc3ccc(F)cc3)C2)C[C@H]1C(=O)NCCc1ccc(F)cc1
InChIKey: QLBUPIUADGSPGN-BMGLKWEPSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 880.94, ALogP 3.13, HBA 6, HBD 4, PSA 157.02, QED 0.1
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C1CCN(C)CC1
InChIKey: YWOXMDNIYMGQOK-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 542.73, ALogP 5.28, HBA 8, HBD 1, PSA 89.51, QED 0.26
Compound (SMILES): O=[N+]([O-])C1=Cc2cc(C#Cc3ccc(F)cc3)ccc2OC1C(F)(F)F
InChIKey: LQNHXRNYXCGVOQ-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 = 8860 nM (pChEMBL 5.050000190734863)
Descriptors: MW 363.27, ALogP 4.17, HBA 3, HBD 0, PSA 52.37, QED 0.33
Compound (SMILES): O=C(O)c1ccc(C#Cc2ccccc2NS(=O)(=O)c2cccc3c(OCCOCCOc4ccc([N+](=O)[O-])cc4)ccnc23)cn1
InChIKey: RHUORIODERFPNB-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 654.66, ALogP 4.91, HBA 10, HBD 2, PSA 180.08, QED 0.08
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(OCCNC(=O)c2ccccc2NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)Cc2cccc3ccccc23)c1
InChIKey: CHPPXVHKCHZTIK-ZDSJKMSPSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of NTMT1 (unknown origin) using SPKRIAKRRS(CONH2) peptide as substrate assessed as SAH production incubated for 10 mins in the presence of SAM by HPLC analysis
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 1104.34
Compound (SMILES): NC(Cc1c[nH]cn1)C(=O)NCc1cccc2cccnc12
InChIKey: MYVWBLZGPYUKOX-UHFFFAOYSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Neurolysin using QFS as substrate incubated for 10 mins
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 295.35, ALogP 1.14, HBA 4, HBD 3, PSA 96.69, QED 0.66
Compound (SMILES): COC1=CC(=O)c2c(O)c3c(c4c2[C@]12CC(=O)C[C@H]2[C@@]1(C[C@H](O)[C@H](O)CO1)O4)C[C@](C)(O)[C@H](O)C3
InChIKey: BIVYIRKDIZQMNJ-ZESILTTHSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 488.49, ALogP -0.22, HBA 10, HBD 5, PSA 162.98, QED 0.36
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)N/N=C3\c4cc(OC)c(OC)cc4CC3CC3CCN(Cc4ccccc4)CC3)ccc2c1
InChIKey: CSWOSIGYTTVABX-POZMXKMPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 605.78, ALogP 6.96, HBA 6, HBD 1, PSA 72.39, QED 0.2
Compound (SMILES): CC1(C)Cc2c(-c3ccccc3)c(-c3ccco3)c(CC(=O)O)n2C1
InChIKey: MZXCEZCVCGFPIG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 335.4, ALogP 4.62, HBA 3, HBD 1, PSA 55.37, QED 0.76
Compound (SMILES): C=C(O)C1(CN2C[C@H](CN3CCC(c4cc(CC)nn4CC)CC3)[C@@H](c3cccc(F)c3)C2)CCCC1
InChIKey: XVEPYGFFPWSZBF-LITSAYRRSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of Arginase I (unknown origin) assessed as L-ornithine formation by Rapidfire mass spectrometric analysis
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 508.73, ALogP 6.13, HBA 5, HBD 1, PSA 44.53, QED 0.41
Compound (SMILES): COC(=O)c1c(C)oc2c1C(=O)C(OC)=CC2=O
InChIKey: BBVXHJLGAZUFPJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in Escherichia coli using L-tryptophan as substrate incubated for 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 250.21, ALogP 1.28, HBA 6, HBD 0, PSA 82.81, QED 0.74
Compound (SMILES): C[C@@H]1OC(=O)/C(=C/CCCCCCCC/C=C2/C(=O)O[C@@H](C)[C@H]2O)[C@@H]1O
InChIKey: KCJDQTLZAGPZQB-WBYKRSRGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPAR-gamma in human BMMSC cells assessed as induction of adiponectin production in presence of IDX adipogenic induction medium and measured on day 5 by ELISA
Measurement: EC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 366.45, ALogP 2.57, HBA 6, HBD 2, PSA 93.06, QED 0.37
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3ncccc3C#N)cc2N2C[C@@H](N)C[C@H]2CO)n1
InChIKey: HENRITOGWFFGGA-PMACEKPBSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as inhibition constant incubated for 1 hr by HTRF assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 539.57, ALogP 3.38, HBA 9, HBD 3, PSA 150.28, QED 0.32
Compound (SMILES): Fc1cccc(F)c1-c1ccncc1CN1C(c2ccco2)=NO[C@@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1Cl
InChIKey: NCOAFQYMHNPHON-XMMPIXPASA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in human HEK293 cells measured after 5.5 hrs by steady-glo luciferase assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 587.85, ALogP 8.2, HBA 5, HBD 0, PSA 50.86, QED 0.22
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@@]43C=O)[C@@H]1C[C@@H](O)C2=O
InChIKey: JBXMOBICZNXLIZ-ROSLGNJOSA-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 = 27989.81 nM (pChEMBL 4.550000190734863)
Descriptors: MW 302.41, ALogP 3.06, HBA 3, HBD 1, PSA 54.37, QED 0.6
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)NCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: NPNCZJZOCXITOY-QHCPKHFHSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 465.38, ALogP 5.03, HBA 4, HBD 2, PSA 72.94, QED 0.4
Compound (SMILES): COc1ccc(CNCCCCCCC(=O)NO)cc1OC
InChIKey: IQGSZEFWMXKAJG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus by using Boc-L-Lys(Ac)-AMC as substrate measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 310.39, ALogP 2.25, HBA 5, HBD 3, PSA 79.82, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)CCCCCNC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](C(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: WLOUMDSRFSCFPJ-WKIKYWDLSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of recombinant human HTRA1 using H2-OPT as substrate assessed as increase in fluorescence and measured for 2 hrs by fluorescent plate reader analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1164.3
Compound (SMILES): Cc1ccc(-c2cccc(S(N)(=O)=O)c2-c2nnn[nH]2)cc1
InChIKey: JNVRWMYBFOXGPS-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of Metallo-beta-lactamase NDM-1 (unknown origin)
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 315.36, ALogP 1.49, HBA 5, HBD 2, PSA 114.62, QED 0.76
Compound (SMILES): CCCCc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc([N+](=O)[O-])ccc4n3)s2)cc1
InChIKey: DUJKDMQCPZSCEK-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 = 62260 nM (pChEMBL 4.210000038146973)
Descriptors: MW 432.5, ALogP 6.58, HBA 5, HBD 1, PSA 93.33, QED 0.26
Compound (SMILES): COc1ccc(-c2c(C)cc3c(N4CC[C@@H](NC(=O)Oc5ccccc5)C4)cc(C)nn23)cc1OC
InChIKey: YCBRQMADJFMOSM-OAQYLSRUSA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60906
Assay: Inhibition of human recombinant nSMase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 486.57, ALogP 5, HBA 7, HBD 1, PSA 77.33, QED 0.41
Compound (SMILES): O=C(c1sc(-c2cccc(F)c2)nc1O)N1CCOCC1
InChIKey: NDBZTOVKRDHIGM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 308.33, ALogP 2.13, HBA 5, HBD 1, PSA 62.66, QED 0.92
Compound (SMILES): O=C1Nc2ccccc2C1Cc1cccnc1
InChIKey: LXGQYEKBMIBUQS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta (636 to 661 residues) assessed as reduction in human muscle glycogen synthase type 1 fragment phosphorylation using YRRAAVPPSPSLSRHSSPHQ(pS)EDE as substrate in presence of ATP incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 224.26, ALogP 2.36, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): O=C(Nc1cnccc1Oc1ccccc1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: QORWUQJNIZUKNZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) assessed as decrease in tau phosphorylation by high content cell based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 374.4, ALogP 3.87, HBA 5, HBD 2, PSA 93.21, QED 0.68
Compound (SMILES): CCCCC(C)(O)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: UCYLZAFLPPNBDX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminal 6His tagged human HSP90alpha (1 to 223 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 339.44, ALogP 3.95, HBA 3, HBD 2, PSA 60.77, QED 0.87
Compound (SMILES): O=C(Cc1ccccc1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: VEAAIEOUCDGSDL-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16798
Assay: Inhibition of His-tagged human recombinant ME3 (26 to 604 residues) using L-malate and beta-NADP+ as substrate preincubated with enzyme for 5 mins followed by beta-NADP+ challenge and incubated under shaking for 5 mins followed by incubation for 3 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 296.37, ALogP 2.28, HBA 3, HBD 1, PSA 43.78, QED 0.94
Compound (SMILES): O=C(c1ccc(S(=O)(=O)c2ccccc2)cc1)N1CCC(O)(Cn2cnn3cccc3c2=O)CC1
InChIKey: HSXBOKUFFTYJFZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 492.56, ALogP 2, HBA 8, HBD 1, PSA 113.98, QED 0.46
Compound (SMILES): COC[C@@H](NC(=O)C1(OC)CCCCC1)C(=O)Nc1nnc(Cc2ccc(C#N)cc2)s1
InChIKey: KZCFYGAZZFIEGY-QGZVFWFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 21 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK80
Assay: Inhibition of human full length USP21 using Btn-Ahx-PNIRFLD-K(Ubi)-LPQQT-GD-amide as substrate preincubated for 15 to 20 mins followed by substrate addition and measured after 25 mins by HTRF assay
Measurement: IC50 = 21480 nM (pChEMBL 4.670000076293945)
Descriptors: MW 457.56, ALogP 2.42, HBA 8, HBD 2, PSA 126.23, QED 0.59
Compound (SMILES): Cc1nc(NC(C)c2cc(-c3ccccc3CNCCO)cs2)c2cc3c(cc2n1)OCCO3
InChIKey: JGRNJFVSYBQOLY-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1 (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 476.6, ALogP 4.69, HBA 8, HBD 3, PSA 88.53, QED 0.32
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(-c3ccccc3)n[nH]c2N1
InChIKey: JNEISNLAIZZLPC-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor assessed as inhibition of LPS-induced calcium release
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 297.24, ALogP 2.17, HBA 3, HBD 3, PSA 78.01, QED 0.75
Compound (SMILES): O=C(c1ccc(-n2cccn2)cc1)N1CCC(O)(Cn2cnn3c(-c4ccc(F)cc4)ncc3c2=O)CC1
InChIKey: VIAYMRXEFZIQAJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 513.53, ALogP 2.55, HBA 9, HBD 1, PSA 110.55, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: RXAZQWJCOUIOPS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: ASV & NPG EGFR Exon 20 Insertion Mutations: A compound's ability in selectively inhibiting EGFR exon 20 insertion mutations can be assessed using Ba/F3 cells, a murine pro-B cell line, which have been transduced with EGFR exon 20 insertions. An expression vector, pLVX-IRES puro (Clontech) coding for human EGFR exon 20 insertions NPG (H773_V774insNPG) or ASV (V769_D770insASV), was transfected into HEK293 cells by the Trans-Lentiviral ORF Packaging System (Thermo Scientific), to produce virus encoding EGFR exon 20 insertions. Ba/F3 (DSMZ) cells maintained in RPMI 1640 medium supplemented with 10% fetal bovine serum, 200 μM L-glutamine/200 μg/mL penicillin/200 μg/mL streptomycin (Life Technology) and 10 ng/mL IL-3 (R&D system), were infected by EGFR Exon20 virus and subsequently selected by puromycin (Life Technology) selection and IL-3 depletion. Ba/F3 cells expressing EGFR exon 20 insertions (named Ba/F3-EGFR-Exon20-NPG or Ba/F3-EGFR-Exon20-ASV) can proliferate in the absence of IL-3. The anti-proliferative activity of compounds were determined as follows: BaF3-EGFR-Exon20 cells (NPG or ASV) seeded in 96 well plates (2500 cells/well) were treated with test compound (dissolved in DMSO) at a series of concentrations (4-fold dilution, top concentration: 10,000 nM). The plates were incubated for 72 h in a 37° C. incubator with 5% CO2, and the number of viable cells in each well were measured indirectly by CellTiter 96® Aqueous One Solution Cell Proliferation Assay (Promega) This assay is a colorimetric method for determining the number of viable cells through measurement of their metabolic activity by detection of enzymatic conversion of tetrazolium salts into blue formazan derivatives. Reagent (20 μL) was added into each well, and the plates were returned to the incubator for 2 h. The absorbance in each well was then measured at 490 nm using an Envision plate reader (Perkin Elmer). IC50 values were calculated by determining the concentration of compound required to decrease the MTS signal by 50% comparing to the DMSO control in best-fit curves using Microsoft XLfit software or Accelrys Pipeline Pilot.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 557.66, ALogP 4.3, HBA 10, HBD 2, PSA 113.85, QED 0.21
Compound (SMILES): C1CCCOCCOCCNCCOCC1
InChIKey: REHPQBGJMYPSQY-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Inhibition of rat ROMK
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 231.34, ALogP 1.2, HBA 4, HBD 1, PSA 39.72, QED 0.68
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3cn(-c4ccc(S(C)(=O)=O)cc4)nc3-c3cccc(Cl)c3)NC2=S)cc1
InChIKey: GBXUIFUWBNPCAA-IWIPYMOSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 565.08, ALogP 4.87, HBA 7, HBD 1, PSA 93.53, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccnc(Nc4ccc(S(=O)(=O)Nc5nccc(C)n5)cc4)c3C#N)cc2)cc1
InChIKey: CDQQTKCDLMOQJT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 using TMB as substrate preincubated for 210 mins followed by substrate addition and measured after 15 to 25 mins by spectrophotometric analysis
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 611.71, ALogP 5.37, HBA 9, HBD 3, PSA 166.83, QED 0.2
Compound (SMILES): CSc1cc(C)nc(SC)c1NC(=O)CCN1CCN(CCSc2nc3ccccc3[nH]2)CC1
InChIKey: CXBRRCDMPJUQQV-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human SOAT1
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 516.76, ALogP 4.45, HBA 8, HBD 2, PSA 77.15, QED 0.38
Compound (SMILES): Cc1ccc([C@@H](NC(=O)[C@@H](F)c2ccc3c(c2)CCCC3)[C@@H](C)C(=O)O)cc1
InChIKey: MQNFGUOKPYSZBX-NQERJWCQSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to biotinylated Keap1 Kelch domain (unknown origin) by SPR method
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 383.46, ALogP 4.46, HBA 2, HBD 2, PSA 66.4, QED 0.77