lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(c1)CC(C(=O)N(C)Cc1cc(C(=O)O)c(C)o1)CO2
InChIKey: FLPFZAPLXXNDKG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.38, ALogP 2.8, HBA 4, HBD 1, PSA 79.98, QED 0.92
Compound (SMILES): CCc1nc(C(C)C)[nH]c1-c1cc2c(=O)n(C)cc(-c3cc(C(C)(C)O)c(F)cc3Oc3c(C)cc(F)cc3C)c2o1
InChIKey: OODRFZHPGUOICT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD2 (348 to 464 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 40.54 nM (pChEMBL 7.389999866485596)
Descriptors: MW 575.66, ALogP 7.79, HBA 6, HBD 2, PSA 93.28, QED 0.21
Compound (SMILES): CN(C)Cc1ccc(-c2ccc(Cc3sc4c(c3C(=O)NCc3ccc(C(=O)O)cc3)CCOC4)cc2)cc1
InChIKey: QZTMBYQDSCRLMY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 35.92 nM (pChEMBL 7.449999809265137)
Descriptors: MW 540.69, ALogP 5.77, HBA 5, HBD 2, PSA 78.87, QED 0.28
Compound (SMILES): O=c1c2cc(Cl)ccc2nc(C(F)(F)F)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccccc2F)c1
InChIKey: IPCYYDRJXNRHPT-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BHB0
Assay: Antagonist activity at mouse NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 532.3, ALogP 5.65, HBA 5, HBD 1, PSA 81.06, QED 0.34
Compound (SMILES): CCCCNC(=O)C(c1c[nH]c(=O)[nH]c1=O)N(CC(C)CC)C(=O)Cn1cc(-c2cc(C)c(C)cc2C)nn1
InChIKey: MYNFRKYEWCDSFF-UHFFFAOYSA-N
Target: BAG family molecular chaperone regulator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95817
Assay: Binding affinity to recombinant human BAG3 domain assessed as dissociation constant by SPR analysis
Measurement: Kd = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 537.67, ALogP 2.78, HBA 7, HBD 3, PSA 145.84, QED 0.3
Compound (SMILES): CCCCC(=O)N1Cc2ccc(-c3ccccc3C(=O)O)cc2C1
InChIKey: AWUKTWSGDHCYPA-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 expressed in CHO-K1 cells overexpressing GNA14 assessed as induction of IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 323.39, ALogP 4.08, HBA 2, HBD 1, PSA 57.61, QED 0.9
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(/C(N)=N/O)cc1
InChIKey: SQNISDDISVNBBL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 16870 nM (pChEMBL 4.769999980926514)
Descriptors: MW 284.32, ALogP 2.73, HBA 3, HBD 4, PSA 99.74, QED 0.3
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(-c3cc(C)nc4onc(N)c34)cc2)c1
InChIKey: JAOPWERYBSLYFC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 4176 nM (pChEMBL 5.380000114440918)
Descriptors: MW 358.4, ALogP 4.34, HBA 5, HBD 2, PSA 94.04, QED 0.57
Compound (SMILES): C=C(C)[C@@H]1CCC(C(=O)O)=C[C@H]1c1c(O)cc(CCCCC)cc1O
InChIKey: LQHAPFLIUQWVJR-DLBZAZTESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]HU-243 from CB2 receptor (unknown origin) extracted from green monkey COS-7 cell membrane assessed as inhibition constant incubated for 90 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 344.45, ALogP 4.91, HBA 3, HBD 3, PSA 77.76, QED 0.48
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Cl)c1cc(Br)ccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: SWNIGAHTYOZSDW-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of C-terminal FLAG-tagged human ASBT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 579.64, ALogP 6.37, HBA 5, HBD 2, PSA 118.41, QED 0.26
Compound (SMILES): CS1(=O)=N[Se]c2ccccc21
InChIKey: QYXDTAPKSSCVKM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant in presence of fluormone pan-PPAR green tracer by TR-FRET assay
Measurement: Ki > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 232.17
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(CC(F)(F)F)C32CCOCC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: KJDMFWWCQWKEAA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin)
Measurement: IC50 = 1149 nM (pChEMBL 5.940000057220459)
Descriptors: MW 567.57, ALogP 4.27, HBA 9, HBD 2, PSA 120.42, QED 0.35
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: JREPPOCYXDMSQI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of HSD17B13 (unknown origin) using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.42, ALogP 7.47, HBA 4, HBD 0, PSA 55.57, QED 0.26
Compound (SMILES): N#Cc1ccn2c(-c3ccncc3)c(-c3ccc(F)cc3)nc2c1
InChIKey: LLQLNAJIXQGXFP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human P38alpha incubated for 30 mins in presence of ATP by ADP-GLO reagent based multimode microplate reader analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 314.32, ALogP 4.07, HBA 4, HBD 0, PSA 53.98, QED 0.56
Compound (SMILES): CC(C)Oc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: BDYYBDFIMBIPJP-SZPZYZBQSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 674.88, ALogP 8.49, HBA 8, HBD 0, PSA 113.04, QED 0.22
Compound (SMILES): N/C(=N\O)c1ccc(NC(=O)Nc2cccc(Br)c2)cc1
InChIKey: ZWJFURMVEADFAY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 7620 nM (pChEMBL 5.119999885559082)
Descriptors: MW 349.19, ALogP 3.19, HBA 3, HBD 4, PSA 99.74, QED 0.3
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(NS(C)(=O)=O)c2)n[nH]1
InChIKey: GJUFIVLEUQVDQJ-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using split-beacon oligonucleotide and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured for 30 mins by Cy5 fluorescence based analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 294.34, ALogP 1.34, HBA 4, HBD 3, PSA 103.95, QED 0.79
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(C(C)(C)C)cc2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: ZGTMIAQJSVSDHZ-JOCHJYFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease using (Z)-Arg-Leu-Arg-Gly-Gly-4-methyl-coumaryl-7-amide as substrate and varying concentration of enzyme by Lineweaver-burk plot analysis
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 478.64, ALogP 6.87, HBA 2, HBD 2, PSA 58.2, QED 0.32
Compound (SMILES): COc1cc(C)c2cc(C(=O)NS(=O)(=O)c3ccc(C)cc3-c3ccccc3)oc2c1
InChIKey: DQJNNMKVEKDFGT-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A in human MVLN cells assessed as decrease in estrogen receptor level incubated for 24 hrs by gene reporter assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 435.5, ALogP 4.84, HBA 5, HBD 1, PSA 85.61, QED 0.48
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(ncnc5c3)N(C)C(=O)N4)CC2)c(F)n1
InChIKey: MFFYDTWWAFCWIV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells measured after 2 hrs by ELISA
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 450.48, ALogP 1.83, HBA 7, HBD 2, PSA 106.59, QED 0.58
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)cc3OC)n2)c2ccccc21
InChIKey: NDOCNFMCZNJBRY-UNLAWSRZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Glu/Tyr as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 611.75, ALogP 6.4, HBA 9, HBD 3, PSA 122.64, QED 0.2
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Br)ccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: SRFGFBLZDUNENE-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of C-terminal FLAG-tagged human ASBT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 579.64, ALogP 6.37, HBA 5, HBD 2, PSA 118.41, QED 0.26
Compound (SMILES): COc1ccc2[nH]c(CN3CCCN3C(=O)c3cc(C)ccc3-n3nccn3)nc2c1
InChIKey: KDYMIBOFKGLUHF-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by FLIPR assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 417.47, ALogP 2.72, HBA 7, HBD 1, PSA 92.17, QED 0.54
Compound (SMILES): O=C(O)c1cccc(OCC2CCN(Cc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)c1
InChIKey: JZUFETJZMPUZDW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) expressed in human HepG2 cells incubated for 24 hrs by cell based analysis
Measurement: EC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 501.41, ALogP 6.52, HBA 5, HBD 1, PSA 75.8, QED 0.38
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)on1
InChIKey: MHTCQYIMXKTDAB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed substrate addition and measured after 1 hr by Synergy MX microplate reader analysis
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 519.56, ALogP 5.13, HBA 9, HBD 4, PSA 156.43, QED 0.11
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](CCO)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2Cc2c[nH]cn2)cc1
InChIKey: ADMICOIRJIWXFS-QXUSSCGESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 761.08, ALogP 2.98, HBA 7, HBD 7, PSA 172.16, QED 0.09
Compound (SMILES): CCc1nc(C23CC4CC(CC(C4)C2)C3)[nH]c1-c1cc2c(=O)n(C)cc(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)c2o1
InChIKey: HZYKAGKNCZZUQL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of N-terminal GST fused his tagged human BRD3 BD2 (307 to 419 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 4949.76 nM (pChEMBL 5.300000190734863)
Descriptors: MW 649.81, ALogP 8.99, HBA 6, HBD 2, PSA 93.28, QED 0.18
Compound (SMILES): Cc1nc(C(C)C)c(-c2cc3c(=O)n(C)cc(-c4cc(C(C)(C)O)c(F)cc4Oc4c(C)cc(F)cc4C)c3o2)[nH]1
InChIKey: BMTFSYJRCVDVAL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of N-terminal GST fused his tagged human BRD3 BD2 (307 to 419 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 571.08 nM (pChEMBL 6.239999771118164)
Descriptors: MW 561.63, ALogP 7.54, HBA 6, HBD 2, PSA 93.28, QED 0.22
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1NCCC[C@H]1C(C)C)c1ccc(Cl)cc1
InChIKey: IYTZWSDIZIGWID-OJJQZRKESA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: P03421
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells incubated for 4 hrs by HTRF method
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 513.08, ALogP 3.39, HBA 4, HBD 4, PSA 99.33, QED 0.39
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCC3CO3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: VQSDSBHDDMFLIB-FRIKZZABSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 688.86, ALogP 7.48, HBA 9, HBD 0, PSA 125.57, QED 0.16
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(-c2ccoc2)cc14
InChIKey: ORZOGXMTJGHUQO-OPXDIOCMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by HitHunter assay based luminescence analysis
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 388.47, ALogP 4.09, HBA 5, HBD 1, PSA 54.71, QED 0.62
Compound (SMILES): Cc1cc(Oc2cnn(C)c2)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: QIQKVYAGJPEHBO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Negative allosteric modulation of human mGlu3 receptor expressed in HEK293 cells harboring GIRK by thallium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.32, ALogP 2.7, HBA 6, HBD 1, PSA 81.93, QED 0.8
Compound (SMILES): CCCc1nc(C)[nH]c1-c1cc2c(=O)n(C)cc(-c3cc(C(C)(C)O)c(F)cc3Oc3ccc(F)cc3C)c2o1
InChIKey: NJWYOGHQMRPWEP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of N-terminal GST fused his tagged human BRD3 BD2 (307 to 419 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 285.95 nM (pChEMBL 6.539999961853027)
Descriptors: MW 547.6, ALogP 7.06, HBA 6, HBD 2, PSA 93.28, QED 0.23
Compound (SMILES): COCCOc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2C[C@@](CN)(c2ccccc2)O3)c1F
InChIKey: DMOHFURXRRTVGP-RUZDIDTESA-N
Target: Transcriptional enhancer factor TEF-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99594
Assay: Binding affinity to TEAD3 (215 to 245 residues)(unknown origin) extracted from Escherichia coli incubated for 1 hr by FP assay
Measurement: Ki = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 470.93, ALogP 4.06, HBA 5, HBD 2, PSA 96.8, QED 0.48
Compound (SMILES): N#Cc1cc(Nc2ncc(C3CCNCC3)c(N[C@H]3CC[C@H](O)CC3)n2)ccn1
InChIKey: HOFZBTJHUHUCHK-RZDIXWSQSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 393.5, ALogP 2.67, HBA 8, HBD 4, PSA 118.78, QED 0.61
Compound (SMILES): N#Cc1ccc(Cc2cccc(OC3CCN(Cc4nc5ccc(C(=O)O)nc5n4C[C@@H]4CCO4)CC3)n2)c2occc12
InChIKey: QDMLXGKIZYOQAC-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin1 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 10.56 nM (pChEMBL 7.980000019073486)
Descriptors: MW 578.63, ALogP 4.57, HBA 10, HBD 1, PSA 139.53, QED 0.26
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(C#N)n3)cs2)c1
InChIKey: OEQPNVUOAHFANT-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of BRM in human A549 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 430.47, ALogP 1.05, HBA 9, HBD 2, PSA 146.84, QED 0.59
Compound (SMILES): CC#CCn1cc(N(CC)c2nc(C(N)=O)c(-c3cc(C(=O)N(C)C)c[nH]3)s2)cn1
InChIKey: SHGBPRIFNLDKKF-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of Aurora Kinase C (unknown origin) by mobility shift assay
Measurement: IC50 = 95.9 nM (pChEMBL 7.019999980926514)
Descriptors: MW 425.52, ALogP 2.32, HBA 7, HBD 2, PSA 113.14, QED 0.56
Compound (SMILES): CC[C@@H](O)C(C[C@H](C)N)(c1ccccc1)c1ccccc1
InChIKey: IZZIQFNJHDNHIZ-MAUKXSAKSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14957
Assay: Antagonist activity at GluN1/GluN2C receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 283.42, ALogP 3.48, HBA 2, HBD 2, PSA 46.25, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)N(CC(=O)NC2CCCCC2)CC2CCN(c3ncc(C(=O)NO)cn3)CC2)c(C)c1
InChIKey: NRFSZWVWPFGBDP-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 522.65, ALogP 3.02, HBA 7, HBD 3, PSA 127.76, QED 0.36
Compound (SMILES): CS(=O)(=O)c1cccc(Sc2nnc(Cc3c[nH]c4cc(F)ccc34)n2CCCc2c[nH]cn2)c1
InChIKey: ZQPXFSPZCWOTHX-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at human SST4 expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured at 2.5 to 20 hrs by TR-FRET LANCE assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 510.62, ALogP 4.4, HBA 7, HBD 2, PSA 109.32, QED 0.3
Compound (SMILES): CC(C)CN1C(=O)[C@@H](NC(=O)c2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C[C@@H]1c1ccccc1
InChIKey: KSYBYLQFPQKIMO-NHWZYIIXSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR/RAMP1 expressed in HEK293 cells assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 494.6, ALogP 3.8, HBA 4, HBD 2, PSA 91.4, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1Cc3ccc(NC(=O)NCc4ccc(OC(F)(F)F)cc4)cc3CN1CC2
InChIKey: QLVMEJODLSQJTN-XMMPIXPASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human liver microsomes CYP2C9 using diclofenac as substrate by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 527.54, ALogP 5.58, HBA 5, HBD 2, PSA 72.06, QED 0.44
Compound (SMILES): CCCCCn1nc(-c2cccn2C)cc1C(=O)NC(C)(C)CO
InChIKey: SBRYKUKANOQGPH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.45, ALogP 2.58, HBA 5, HBD 2, PSA 72.08, QED 0.73
Compound (SMILES): Cc1cc(C#N)ncc1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: GEDFJNFLOTXGCS-QWHCGFSZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant JAK3 (795 to 1124 residues) using polyGT as substrate incubated for 45 mins by microplate reader analysis
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 379.4, ALogP 2.61, HBA 7, HBD 1, PSA 99.73, QED 0.75
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1nccn1C
InChIKey: FSUULRNAQPQNLZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.44, ALogP 1.97, HBA 6, HBD 2, PSA 84.97, QED 0.72
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)cnc2c1[C@](O)(c1cnc(C(F)(F)F)c(Cl)c1)C(F)(F)F
InChIKey: AYPNKXCMMPXJPL-OAHLLOKOSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibition of C-terminal His6-tagged mouse DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 467.76, ALogP 3.33, HBA 7, HBD 1, PSA 85.83, QED 0.6
Compound (SMILES): CCc1cc(C2=CCN(S(C)(=O)=O)CC2)ccc1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: XETUYEBCFQYIMF-VQTJNVASSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant JAK3 (795 to 1124 residues) using polyGT as substrate incubated for 45 mins by microplate reader analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 526.64, ALogP 3.64, HBA 7, HBD 1, PSA 100.43, QED 0.5
Compound (SMILES): CCCN1CC(NC(=O)[C@@H]2C[C@H]2c2cccc(-c3cc(Cl)ccc3OC)c2Cl)C1
InChIKey: PHSLBMCRVNOFTF-AZUAARDMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Antagonist activity at human MC5 receptor expressed in HEK293 cells assessed as inhibition of ACTH-induced cAMP accumulation measured after 70 mins incubation by fluorescence analysis
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 433.38, ALogP 4.98, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CN(C)CCOc1ccc(/C(=C(/CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIKey: SCCVIHKAEAMJAW-LLSHYXBFSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of TRAP1 (unknown origin) assessed as inhibition of 8-[methyl-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.1(5,9).0(2,17).0(4,15).0(23,27.)0(13,28)]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]octyl-triphenyl-phosphonium binding incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 745.02, ALogP 12.09, HBA 2, HBD 0, PSA 12.47, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: APKMNVVSONMQDJ-JEXSCYOISA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP-1R (unknown origin) expressed in HEK293 cells co-expressing CRE-Luc assessed as increase in intracellular cAMP accumulation in presence of 2% HSA by luciferase based assay
Measurement: EC50 = 0.08421 nM (pChEMBL 10.069999694824219)
Descriptors: MW 3396.73
Compound (SMILES): O=C1S/C(=C\c2c[nH]c3ccccc23)C(=O)N1CNc1nc(-c2ccccc2)cs1
InChIKey: ZMYJUSYWUVNOFR-GRSHGNNSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin) 667-676- (2, 4-dinitrophenyl) Lys-Arg-Arg amide trifluoroacetate as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence spectrometric analysis
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 432.53, ALogP 5.4, HBA 6, HBD 2, PSA 78.09, QED 0.41
Compound (SMILES): CCOC(=O)c1sc2ncnc(Nc3ccc(S(N)(=O)=O)cc3)c2c1C
InChIKey: PGYILSFEQLSLHS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human CA XII assessed as inhibition constant
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 392.46, ALogP 2.57, HBA 8, HBD 2, PSA 124.27, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN(C)C(=O)CCCCCN1/C(=C\C=C\C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIKey: ALSHVCWLRLBYPO-WKRFKORNSA-O
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity to human AT2R extracted from HEK293T cell membrane assessed as inhibition constant in presence of [125I][Sar1 Ile8]-angiotensin II by competitive radioligand binding assay
Measurement: Ki = 4.23 nM (pChEMBL 8.369999885559082)
Descriptors: MW 1365.71
Compound (SMILES): Cl.O=C(Nc1cnn(-c2cccc(C(=O)NCC3CCNC3)c2)c1)Nc1cccc2ccccc12
InChIKey: CDVPFRQHTFFNTI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 454.53, ALogP 4.01, HBA 5, HBD 4, PSA 100.08, QED 0.35
Compound (SMILES): C[C@H]1COCCN1c1cccc(-c2csc(NC(=O)CNC(=O)c3ccn(S(C)(=O)=O)c3)n2)n1
InChIKey: KRAUPFZDHJNTJL-AWEZNQCLSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of BRM in human A549 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 504.59, ALogP 1.41, HBA 10, HBD 2, PSA 135.52, QED 0.49
Compound (SMILES): CCc1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)no1
InChIKey: YEVOHHHPAVZMBP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed substrate addition and measured after 1 hr by Synergy MX microplate reader analysis
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 533.59, ALogP 5.39, HBA 9, HBD 4, PSA 156.43, QED 0.1
Compound (SMILES): CCCCCCCNCc1c(-c2ccccc2)[nH]c2cc(Cl)ccc12
InChIKey: NTXITOPQAGVYKU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 assessed as inhibition constant
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 354.92, ALogP 6.55, HBA 1, HBD 2, PSA 27.82, QED 0.42
Compound (SMILES): OC1CCN(C(=S)SSCc2ccccc2)CC1
InChIKey: SQCLDBIFMLWQKX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp
Measurement: IC50 = 21440 nM (pChEMBL 4.670000076293945)
Descriptors: MW 299.49, ALogP 3.31, HBA 4, HBD 1, PSA 23.47, QED 0.68
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3ccc4nc(C)c(=O)[nH]c4c3F)CC2)c(C)n1
InChIKey: QDVVBHOCAKIZCX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG transfected in CHO cells by electrophysiology
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 424.48, ALogP 1.76, HBA 6, HBD 2, PSA 94.22, QED 0.66
Compound (SMILES): CC(C)[C@@H]1C2=C(Oc3cc4c(c(O)c31)[C@@H](C(C)C)C1=C(O4)C(C)(C)C(=O)C(C)(C)C1=O)C(C)(C)C(=O)C(C)(C)C2=O
InChIKey: QASICTPAKRJCKY-KDURUIRLSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 562.7, ALogP 6.57, HBA 7, HBD 1, PSA 106.97, QED 0.41
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)C5CC(N6CCC(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8)CC6)C5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: BEOIMIQULNNJMV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to N-terminal GST/His-tagged recombinant human RET G810R mutant extracted from Sf9 insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 1008.14
Compound (SMILES): C=CC(=O)Nc1cc(N2CCOCC2)ccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c3nccn3c2n1
InChIKey: MEFJZBDIZKLRQL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 620.5, ALogP 5.97, HBA 10, HBD 2, PSA 115.14, QED 0.2
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCN[C@@H](c2ccccc2)C1
InChIKey: QMWFWPWZANQXJF-MVERNJQCSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Binding affinity to STAT5B (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 662.7, ALogP 4.44, HBA 6, HBD 4, PSA 139.28, QED 0.27
Compound (SMILES): CCc1cnc2c(-c3ccc(F)c4[nH]ncc34)c(N)c(=O)[nH]c2c1C
InChIKey: AYSRIKMFGPMXCS-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Binding affinity to NanoLuc-fused WEE1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 337.36, ALogP 3.06, HBA 4, HBD 3, PSA 100.45, QED 0.52
Compound (SMILES): Cc1ccc(CN2C(=S)N(c3ccc(C(C)(C)C)cc3)C(=O)C2(C)C)cc1C
InChIKey: AEMWYIXMNCTQLF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 394.58, ALogP 5.51, HBA 2, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): CN(C)CC[C@H](Oc1cccc2c1OCO2)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: ZRAPOURMTZOLBT-RSAXXLAASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5-HT2A in rat cerebral cortex incubated for 15 mins by liquid scintillation counting method
Measurement: Ki = 57.7 nM (pChEMBL 7.239999771118164)
Descriptors: MW 317.36, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): CC(C)C(=O)c1c2c(c(O)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: SHMFYCDOFAMMTB-OALUTQOASA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 632.79, ALogP 7.41, HBA 8, HBD 1, PSA 124.04, QED 0.27
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1ccc2ccc(C(F)(F)P(=O)(O)O)cc2c1)C(=O)N1CCC[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1
InChIKey: PQIIVEGVNQWGRI-HZFUHODCSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Binding affinity to STAT5B (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 657.65, ALogP 4.8, HBA 5, HBD 3, PSA 136.48, QED 0.31
Compound (SMILES): Cc1ccccc1NC(=O)Nc1cnn(-c2cccc(C(=O)Nc3cnn(C4CCNCC4)c3)c2)c1.Cl
InChIKey: JUVRTNQJCRBKLS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 484.56, ALogP 4.2, HBA 7, HBD 4, PSA 117.9, QED 0.33
Compound (SMILES): CC(F)CN(CCCN)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: KNVRFNGAJAHVCK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-II-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 319.36, ALogP 1.29, HBA 5, HBD 1, PSA 106.54, QED 0.57
Compound (SMILES): Cc1c(C2CC2)cnc2c(-c3ccc(F)c4[nH]ncc34)c(N)c(=O)[nH]c12
InChIKey: VDVGPGCRWJTFFV-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Binding affinity to NanoLuc-fused WEE1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 349.37, ALogP 3.37, HBA 4, HBD 3, PSA 100.45, QED 0.52
Compound (SMILES): COc1c(F)c(F)cc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIKey: FXLDAQFHCAENIV-UHFFFAOYSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Binding affinity to Bap-tagged BDK (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 356.3, ALogP 4.83, HBA 3, HBD 1, PSA 46.53, QED 0.54
Compound (SMILES): Cc1cc(Nc2nn(C)c3ccccc23)nc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: AAUMCZFDKJZISD-QGZVFWFLSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 bromodomain 1 (67 to 200 residues) (unknown origin) extracted from Escherichia coli BL21 (D3) codon plus RIL cells incubated for 4 hrs by fluorescence anisotropy
Measurement: IC50 = 50.53 nM (pChEMBL 7.300000190734863)
Descriptors: MW 470.58, ALogP 4.74, HBA 8, HBD 2, PSA 91.21, QED 0.44
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c(-c2c(CO)cccc2C(C)C)c(OC)c1
InChIKey: UIVORBTUQRGQHB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 398.59, ALogP 6.93, HBA 3, HBD 2, PSA 49.69, QED 0.43
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCC(=O)NO)c4)c3)cc2)no1
InChIKey: OSKVEUGVOCUJCM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed substrate addition and measured after 1 hr by Synergy MX microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.54, ALogP 4.56, HBA 9, HBD 4, PSA 156.43, QED 0.2
Compound (SMILES): Cn1cc(-c2cc3ncccc3c(-c3ccc(N4CC5CC(C4)N5C(=O)CN4CCOCC4)nc3)n2)cn1
InChIKey: NAWALDCTEQISAL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET M918T mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 107.4 nM (pChEMBL 6.96999979019165)
Descriptors: MW 510.6, ALogP 2.21, HBA 9, HBD 0, PSA 92.51, QED 0.4
Compound (SMILES): O=C(O)c1cc2c(nc(CN3CCC(Oc4cccc(Cc5ccc(-c6ccn(C(F)F)n6)cc5)n4)CC3)n2C[C@@H]2CCO2)s1
InChIKey: SLESCPLCEZYAPM-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin1 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 10.56 nM (pChEMBL 7.980000019073486)
Descriptors: MW 634.71, ALogP 5.87, HBA 10, HBD 1, PSA 107.53, QED 0.19
Compound (SMILES): CNc1nc(Nc2ccc(N3CCOCC3)cc2Cl)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIKey: UQBOLKBTUZZWBP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of full length N-terminal GST-tagged human recombinant LCK expressed in insect cells using EQEDEDEPEGIYGVLE-amide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 493.96, ALogP 2.8, HBA 10, HBD 3, PSA 136.11, QED 0.37
Compound (SMILES): Cn1cc(-c2cc3ncccc3c(-c3ccc(N4CC5CC(C4)N5Cc4ccc(F)nc4)nc3)n2)cn1
InChIKey: QWXUTYPPSZGJQW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET M918T mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 492.56, ALogP 4.09, HBA 8, HBD 0, PSA 75.86, QED 0.34
Compound (SMILES): Cc1c(Br)cc(C(=O)NC2CCCCCC2)c(=O)n1CCCn1cc(CCC(=O)NCC(c2ccccc2)c2c(-c3ccccc3)[nH]c3ccccc23)nn1
InChIKey: ZVEAIVCGXWLSBS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membrane incubated for 2 hrs
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 802.82, ALogP 8.08, HBA 7, HBD 3, PSA 126.7, QED 0.1
Compound (SMILES): CCc1cnc2c(-c3ccc(F)c4[nH]ncc34)c(N)c(=O)[nH]c2c1
InChIKey: WLXWJDHCGLSMCT-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Binding affinity to NanoLuc-fused WEE1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 323.33, ALogP 2.75, HBA 4, HBD 3, PSA 100.45, QED 0.53
Compound (SMILES): COc1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
InChIKey: HGRAYINXULXGBV-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A in human MVLN cells assessed as decrease in estrogen receptor level incubated for 24 hrs by gene reporter assay
Measurement: IC50 = 7620 nM (pChEMBL 5.119999885559082)
Descriptors: MW 407.45, ALogP 4.23, HBA 5, HBD 1, PSA 85.61, QED 0.54
Compound (SMILES): COc1ccccc1C1C=C(Nc2cccc(S(N)(=O)=O)c2)C(=O)N1c1cccc(S(N)(=O)=O)c1
InChIKey: WULXDRYEZBYJPH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA-IX incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 93.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 514.59, ALogP 2.07, HBA 7, HBD 3, PSA 161.89, QED 0.43
Compound (SMILES): O=C(CCOCCOCCNC(=O)c1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c(C(=O)O)c1)NCCOCCOCCNc1ccccc1C(=O)N1CCC(N2CCC(Cc3ccc(S(=O)(=O)c4cccc(Cl)c4)cc3)CC2)CC1
InChIKey: DPHRHPMGWGUQNY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-Scopolamine from human M4 receptor expressed in CHO cells assessed as inhibition constant measured for 120 mins by microplate beta scintillation counter
Measurement: Ki = 54.1 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1236.78
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1cc(F)c(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3[nH]c(C4CC4)nc3C)oc12
InChIKey: YLWYVYXGEKKOFW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of N-terminal GST fused his tagged human BRD3 BD2 (307 to 419 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 559.61, ALogP 7.29, HBA 6, HBD 2, PSA 93.28, QED 0.23
Compound (SMILES): OB1OCCc2ccc(NC(=S)Nc3ccc(C(F)(F)F)cc3)cc21
InChIKey: BXLAXHKTYIXLSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase IX assessed as inhibition constant incubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 349.4 nM (pChEMBL 6.460000038146973)
Descriptors: MW 366.17
Compound (SMILES): COc1cccc(Nc2ncc(C3CCNCC3)c(N[C@H]3CC[C@H](O)CC3)n2)c1
InChIKey: NVGMQRZLKINFEC-SAABIXHNSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 397.52, ALogP 3.41, HBA 7, HBD 4, PSA 91.33, QED 0.59
Compound (SMILES): C[C@@H](c1ccnnc1)N(C)C(=O)N[C@@H]1COCC1(F)F
InChIKey: LREWZIFCQFUBBA-WCBMZHEXSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Binding affinity to human SARM1 assessed as dissociation constant by SPR analysis
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 286.28, ALogP 1.21, HBA 4, HBD 1, PSA 67.35, QED 0.91
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)c3cnc(C(F)(F)F)nc3)cn2)nnn1C)c1cc(F)cnc1F
InChIKey: VHSVUMBZCLBMNY-SNVBAGLBSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor overexpressed in CHO cells pre-incubated for 1 hr followed by LPA addition by fluorescence based FLIPR calcium assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 549.42, ALogP 3.92, HBA 10, HBD 2, PSA 149.7, QED 0.27
Compound (SMILES): O=C(O)[C@H](c1ccccc1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: QINAXTDOZGVHAX-YADHBBJMSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta8 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 409.53, ALogP 3.68, HBA 5, HBD 2, PSA 74.69, QED 0.62
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCCCCCn4cc(CCCCN(Cc5ccc(C(=O)NO)cc5)Cc5cccnc5)nn4)c3C2=O)C(=O)N1
InChIKey: KUQJZPCVPXXFKL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using FAM-labeled peptide substrate by electrophilic mobility shift assay
Measurement: IC50 = 6.01 nM (pChEMBL 8.220000267028809)
Descriptors: MW 735.85, ALogP 3.89, HBA 12, HBD 4, PSA 191.75, QED 0.05
Compound (SMILES): CN(C)C(=O)c1cc2cnc(N[C@H]3CC[C@H](NC4CCOCC4)CC3)nc2n1C1CCCC1
InChIKey: FAQSFEKNQHOMNB-WGSAOQKQSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/cyclin D3 (unknown origin) using FAM-P8 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 454.62, ALogP 3.74, HBA 7, HBD 2, PSA 84.31, QED 0.69
Compound (SMILES): CC(=O)c1cccc(NC(=O)Cc2nnn[nH]2)c1
InChIKey: QZKNBSUUSMSRJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 245.24, ALogP 0.58, HBA 5, HBD 2, PSA 100.63, QED 0.77
Compound (SMILES): CN1CCC(Oc2cc(CC(=O)O)ccc2Cc2ccccc2)CC1
InChIKey: QUMYEMSXTJGDRB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-mepyramine from human histamine H1 receptor expressed in HEK293T cells assessed as dissociation constant incubated for 4 hrs by competitive binding assay
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 339.44, ALogP 3.38, HBA 3, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): FC1(F)CCN(Cc2cncc(-c3ccc4[nH]nc(-c5nc(-c6ccco6)c(-c6ccco6)[nH]5)c4c3)c2)C1
InChIKey: IBNSKRQWXWVKDR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 512.52, ALogP 6.38, HBA 6, HBD 2, PSA 99.77, QED 0.27
Compound (SMILES): O=C1S/C(=C\c2ccc(-c3ccccc3)cc2)C(=O)N1CNc1nc(-c2ccccc2)cs1
InChIKey: NZASXHWKWYTDSA-HAHDFKILSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using tyramine/benzylamine as substrate measured after 30 mins by fluorometric assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 469.59, ALogP 6.58, HBA 6, HBD 1, PSA 62.3, QED 0.32
Compound (SMILES): CCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1cccn1C(C)C
InChIKey: SKABQIZUBRGUPP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.48, ALogP 3.23, HBA 5, HBD 2, PSA 72.08, QED 0.77