lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(Cc2nc3cc(C(F)(F)F)ccc3[nH]2)cc1)c1cccnc1Cl
InChIKey: QKJYYZZTCYKZNZ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-beta induced PGE2 release preincubated for 15 mins followed by PGH2 addition and measured after 15 min by RP-HPLC analysis
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 430.82, ALogP 5.47, HBA 3, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): Cc1cncn1CCCNc1ccccc1-c1ccccc1-c1ccccc1
InChIKey: HJJDDCQCSWKLIA-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 7430 nM (pChEMBL 5.130000114440918)
Descriptors: MW 367.5, ALogP 6.03, HBA 3, HBD 1, PSA 29.85, QED 0.4
Compound (SMILES): CC1(C)NCCC1Nc1cccc(-c2cnc3ccc(C(F)F)cn23)n1
InChIKey: VHSYEXAGYXKQAC-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 357.41, ALogP 3.89, HBA 5, HBD 2, PSA 54.25, QED 0.74
Compound (SMILES): C=CC(=O)Nc1ccc(CCCn2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)cc1
InChIKey: OYMKDSKDCRLGAC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal 6-his tagged human wild type FGFR1 (458 to 765 residues) expressed in Escherichia coli BL21 cells using Tyr 04 peptide as substrate incubated for 1 hr by FRET based Z-lyte assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 482.54, ALogP 3.58, HBA 8, HBD 2, PSA 117.18, QED 0.29
Compound (SMILES): C=C(OC)C(=O)NCc1c(CNC(=O)c2cnc3ncc(F)cn23)ccc(Oc2ccc(F)cc2)c1F
InChIKey: KACHGZSVNMZORP-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of TEAD1 in human SK-HEP1 cells assessed as inhibition of TEAD1 reporter activity by reporter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 511.46, ALogP 3.65, HBA 7, HBD 2, PSA 106.85, QED 0.26
Compound (SMILES): O=C(Nc1ccccc1F)c1cccc(-c2ccc(CN3CCOCC3)cc2)c1
InChIKey: JEDOGNXEYITSPU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 390.46, ALogP 4.58, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): O=C(OCc1cncs1)c1cc2c3ccccc3n(Cc3cc(F)c(F)c(F)c3)c2cn1
InChIKey: AYBSHAXRQONSOL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.45, ALogP 5.47, HBA 6, HBD 0, PSA 57.01, QED 0.26
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)cc(-c2cnn(CC(N)=O)c2)c1
InChIKey: DMSIYGDOGYYDES-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease using Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by by FRET based enzymatic assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 529.65, ALogP 3.18, HBA 8, HBD 2, PSA 120.3, QED 0.31
Compound (SMILES): O=C(CBr)NCCc1csc2ccc(O)cc12
InChIKey: RAFULIQYRQZSBR-UHFFFAOYSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16613
Assay: Inhibition of human AANAT
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 314.2, ALogP 2.66, HBA 3, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): CCc1ccc2c(c1)CCC(CC)N2S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)n1
InChIKey: HZVOPYNBOHDXSN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6-His-tagged/APC-labeled human RORgammat LBD extracted from Escherichia coli assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 3 hrs by TR-FRET analysis
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 474.62, ALogP 3.86, HBA 6, HBD 1, PSA 88.96, QED 0.62
Compound (SMILES): O=C(O)c1cc(NC(=S)Nc2cc(Cl)cc(Cl)c2)ccc1Cl
InChIKey: CPSGVRRPWMBDCV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 75500 nM (pChEMBL 4.119999885559082)
Descriptors: MW 375.66, ALogP 5.15, HBA 2, HBD 3, PSA 61.36, QED 0.65
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: DFRCWTUTCXKAME-UANKQKGFSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Binding affinity to SmBit-tagged RXFP3 (unknown origin) expressed in HEK cells assessed as inhibition constant incubated for 1 hr by NanoBiT assay
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 3546.19
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2ccoc2)cc1O
InChIKey: XXLBFQPXLJWQJW-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to PHD2 (181 to 462 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 6514 nM (pChEMBL 5.190000057220459)
Descriptors: MW 262.22, ALogP 0.86, HBA 5, HBD 3, PSA 112.66, QED 0.75
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)c2ccc(NC(=O)CCCCCCCNc3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)cc1
InChIKey: FGCPJJYYYNBUBD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal 6His/FLAG tagged human recombinant HDAC1 (1 to 482 residues) extracted from sf9 cells using Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 727.79, ALogP 3.8, HBA 9, HBD 6, PSA 194.91, QED 0.07
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3ccc(C)c(C)c3)cc2C(N)=O)c1
InChIKey: PYNYNZBCBMAKPZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant RIPK1 (1 to 327 residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using MBP as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 364.42, ALogP 4.73, HBA 4, HBD 3, PSA 80.04, QED 0.61
Compound (SMILES): O=c1c2nc(-c3ccc(C(F)(F)F)cc3)sc2nc2n1CCCC2
InChIKey: FAJBNOKBPQRKGO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Competitive inhibition of AChE (unknown origin)
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 351.35, ALogP 3.88, HBA 5, HBD 0, PSA 47.78, QED 0.67
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2cc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncc1F
InChIKey: VVXYPFFHFSVLBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by kinase-Glo plus luminescence assay
Measurement: IC50 = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 677.69, ALogP 6.1, HBA 8, HBD 2, PSA 116.34, QED 0.2
Compound (SMILES): c1ccc(CNc2cc(-c3ccccc3)nc3c(-c4ccccc4)cnn23)cc1
InChIKey: YKISZWRUPHRHOZ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 1271 nM (pChEMBL 5.900000095367432)
Descriptors: MW 376.46, ALogP 5.68, HBA 4, HBD 1, PSA 42.22, QED 0.43
Compound (SMILES): CCN(C)C(=O)Oc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1OC
InChIKey: MYFMLWCQCGTXER-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using BTCI as substrate incubated for 33 mins by Ellman's method
Measurement: IC50 = 834.3 nM (pChEMBL 6.079999923706055)
Descriptors: MW 410.51, ALogP 4.24, HBA 4, HBD 0, PSA 59.08, QED 0.71
Compound (SMILES): COc1cc(-c2ccc3ncc(Nc4ccc(N5CCN(C)CC5)cn4)nc3c2)cc(OC)c1OC
InChIKey: UDRFVXJLBRBZNQ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of N-terminal FLAG-tagged recombinant human PRMT7 extracted from baculovirus infected Sf9 cells using Histone H4 (1 to 21) peptide as substrate preincubated for 15 mins followed by [3H]-SAM and substrate addition and measured after 180 mins by microplate counter analysis
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 486.58, ALogP 4.21, HBA 9, HBD 1, PSA 84.87, QED 0.41
Compound (SMILES): O=C(O)[C@H](c1ccc(C2CC2)cc1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: FMVBXUNMYNNLGD-RPBOFIJWSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 449.6, ALogP 4.56, HBA 5, HBD 2, PSA 74.69, QED 0.52
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2ccc(Nc3ncc(F)c(-c4c(C5CCCC5)nn(C)c4C)n3)cc2N1C(C)C
InChIKey: VIUHSXYMQSAYIP-OAQYLSRUSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 505.64, ALogP 5.7, HBA 7, HBD 1, PSA 79.18, QED 0.46
Compound (SMILES): COc1cc(F)ccc1[C@H]1CSc2cc(O)ccc2[C@H]1c1ccc(OCCN2CC(CF)C2)c(F)c1
InChIKey: TXRRCSMIHNOXDZ-QDPGVEIFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at Gal4-fused ER-alpha (unknown origin) expressed in HEK293 cells assessed as inhibition of estradiol-induced ERE luciferase gene expression incubated for 24 hrs by Bright Glo reagent based luminescence analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 515.6, ALogP 5.98, HBA 5, HBD 1, PSA 41.93, QED 0.4
Compound (SMILES): Cn1cnc2ccc(-c3nc4ccc(C5CC5)cc4n(-c4ccc(OC(F)F)cc4)c3=O)cc21
InChIKey: NUDCLFKYISXLOA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells incubated for 12 hrs by Qpatch assay
Measurement: IC50 = 38050 nM (pChEMBL 4.420000076293945)
Descriptors: MW 458.47, ALogP 5.42, HBA 6, HBD 0, PSA 61.94, QED 0.35
Compound (SMILES): CC(F)CNCCCCN1C(=O)c2ccccc2C1=O
InChIKey: OCLLEYOLVJPLJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA-IV-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 278.33, ALogP 2.01, HBA 3, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): Nc1nccc(-c2c[nH]c3ccc(-c4ccc(F)cc4)cc23)n1
InChIKey: ZTDYGWQSLZLZOS-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 304.33, ALogP 4.01, HBA 3, HBD 2, PSA 67.59, QED 0.59
Compound (SMILES): CC(=O)NCCC(=O)Nc1cc(Nc2ncc(Br)c(Nc3ccc(NC(C)=O)cc3NC(C)=O)n2)ccc1OCCF
InChIKey: HHWDELUMTPEBSY-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 645.49, ALogP 4.46, HBA 9, HBD 6, PSA 175.47, QED 0.16
Compound (SMILES): COc1cc2c(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)ncnc2cc1OCCCN1CCN(CCCCCCCNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: IQCKLHMMRZVWLF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin)
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 910.05, ALogP 6.38, HBA 16, HBD 3, PSA 197.75, QED 0.06
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(nn(C)c5c3)N(C)C(=O)N4)CC2)c(C)n1
InChIKey: KUPOBLHPWSELAD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) measured after 2 hrs by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 448.53, ALogP 1.94, HBA 7, HBD 2, PSA 98.63, QED 0.63
Compound (SMILES): O=C1[C@H](O)C[C@]23CCCN1[C@@H]2c1c([nH]c2ccccc12)CC3
InChIKey: KLYJAYKJNHMFJX-QGPMSJSTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 296.37, ALogP 2.53, HBA 2, HBD 2, PSA 56.33, QED 0.78
Compound (SMILES): Clc1cccc(Cn2ccc3cnc(Nc4ccc(N5CCNCC5)cc4)nc32)c1
InChIKey: JXJVMJFUPVRKPE-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) by HTRF assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 418.93, ALogP 4.29, HBA 6, HBD 2, PSA 58.01, QED 0.51
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OCc3cccc(B(O)O)c3)c(F)c2)[C@H]1NC(C)=O
InChIKey: ZGGSYTNRCSEYNW-WYMJOSIYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A virus A/Puerto Rico/8/1934 H1N1 using MUNANA as substrate incubated for 40 mins by chemiluminescence based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 542.41
Compound (SMILES): CC1CC(N2CCCC2)CN1C(=O)c1cc(O)cc(-c2cc(Cl)ccc2F)c1
InChIKey: CTKUADGAHWSQLV-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at human MC3 receptor expressed in HEK293 cells assessed as inhibition of ACTH-induced cAMP accumulation measured after 70 mins incubation by fluorescence analysis
Measurement: EC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 402.9, ALogP 4.55, HBA 3, HBD 1, PSA 43.78, QED 0.82
Compound (SMILES): Cc1cc(C)cc(CC(OCc2n[nH]c3cc(-n4nnc5c(F)cc(Br)cc54)ccc23)(C(=O)O)C(=O)O)c1
InChIKey: GHJQFFMSWHYYHQ-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human recombinant CD73 by malachite green phosphate assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 582.39, ALogP 4.48, HBA 7, HBD 3, PSA 143.22, QED 0.23
Compound (SMILES): CC(C)n1nc(-c2noc(C3CC3)c2-c2cn(C3CCNCC3)cn2)c2c(N)ncnc21
InChIKey: SJYQSRASAHUXHU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to recombinant GST-tagged wild type human RET (658 to 1114 residues) extracted from insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 433.52, ALogP 3.31, HBA 10, HBD 2, PSA 125.5, QED 0.49
Compound (SMILES): CN(C)[C@H]1CN(c2ccc(N3CC[C@@H](NC(=O)Nc4ccc(Cl)cc4F)C3=O)c(F)c2F)C[C@H]1F
InChIKey: WGIFQNQAGYFWTC-OGWOLHLISA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in forskolin/IBMX-treated CHO cells incubated for 30 mins by HTRF HiRange cAMP assay
Measurement: EC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 513.92, ALogP 3.77, HBA 4, HBD 2, PSA 67.92, QED 0.6
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cccc(Oc4nccc(Cl)c4F)c3)n(-c3ccncn3)c2C1
InChIKey: IYISNTMVQGXBCP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 462.87, ALogP 4.34, HBA 7, HBD 0, PSA 86.03, QED 0.41
Compound (SMILES): Cl.Cn1cc(-c2ccnc(Nc3cccc(N)c3)n2)c2ccccc21
InChIKey: ZSVWQXIFVKXHGK-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human Cat L using f Z-Phe-Arg-AMC as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 315.38, ALogP 3.96, HBA 5, HBD 2, PSA 68.76, QED 0.56
Compound (SMILES): COc1cc(F)ccc1-c1cc(NC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)ncc1F
InChIKey: ZTEPTCUOVCAXRI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by kinase-Glo plus luminescence assay
Measurement: IC50 = 1965 nM (pChEMBL 5.710000038146973)
Descriptors: MW 628.61, ALogP 4.99, HBA 6, HBD 2, PSA 120.52, QED 0.27
Compound (SMILES): CN(Cc1ccc(Cl)cc1)c1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIKey: ZWWCRRDGUNBVOF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 367.75, ALogP 5.1, HBA 3, HBD 0, PSA 33.45, QED 0.6
Compound (SMILES): COCCn1c2ccccc2c2cc(C(=O)NCc3ccccn3)ncc21
InChIKey: SJRXXQDJZNAYCL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 = 22620 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.42, ALogP 3.16, HBA 5, HBD 1, PSA 69.04, QED 0.57
Compound (SMILES): O=C(NCc1ccc(Oc2ccccc2)cc1)c1cnc2ccccn12
InChIKey: KREXXCYAXOASHX-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of TEAD1 (unknown origin) assessed as inhibition of TEAD1-YAP interaction by HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 343.39, ALogP 4.06, HBA 4, HBD 1, PSA 55.63, QED 0.59
Compound (SMILES): O=C(O)[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C(=O)O)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C(=O)O)[C@@H](O[C@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C(=O)O)[C@@H](O[C@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@@H](C(=O)O)[C@@H](O[C@H]%11O[C@H](CO)[C@@H](O[C@@H]%12O[C@@H](C(=O)O)[C@@H](O[C@H]%13O[C@H](CO)[C@@H](O[C@@H]%14O[C@@H](C(=O)O)[C@@H](O[C@H]%15O[C@H](CO)[C@@H](O[C@@H]%16O[C@H](C(=O)O)[C@@H](O[C@H]%17O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%17NS(=O)(=O)O)[C@H](O)[C@H]%16O)[C@H](O)[C@H]%15NS(=O)(=O)O)[C@H](O)[C@H]%14OS(=O)(=O)O)[C@H](O)[C@H]%13NS(=O)(=O)O)[C@H](O)[C@H]%12OS(=O)(=O)O)[C@H](O)[C@H]%11NS(=O)(=O)O)[C@H](O)[C@H]%10OS(=O)(=O)O)[C@H](O)[C@H]9NS(=O)(=O)O)[C@H](O)[C@H]8OS(=O)(=O)O)[C@H](O)[C@H]7NS(=O)(=O)O)[C@H](O)[C@H]6OS(=O)(=O)O)[C@H](O)[C@H]5NS(=O)(=O)O)[C@H](O)[C@H]4OS(=O)(=O)O)[C@H](O)[C@H]3NS(=O)(=O)O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@H](O)[C@H]1NS(=O)(=O)O
InChIKey: QCSMRDBZVAZQQX-AKUUQTCISA-N
Target: High mobility group protein B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09429
Assay: Binding affinity to HMGB1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 4455.66
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCc2ccccn2)c1=O
InChIKey: NYSNETMCJLQBKA-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 369.33, ALogP 0.55, HBA 7, HBD 3, PSA 130.75, QED 0.58
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3nc4ccccc4o3)n2)cc1
InChIKey: BEUSNOWSDGONJK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 428.37, ALogP 4.48, HBA 7, HBD 3, PSA 104.97, QED 0.43
Compound (SMILES): O=C(NCC1CCOCC1)Nc1ccc2c(c1)CN1CCc3cc4c(cc3C1C2)OCO4
InChIKey: IMEDNGGEMOMXKM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of male C57BL/6J mouse brain sEH assessed as quantity of 14,15-DHET level measured after 15 mins incubation by HPLC-MS analysis
Measurement: IC50 = 15.93 nM (pChEMBL 7.800000190734863)
Descriptors: MW 435.52, ALogP 3.62, HBA 5, HBD 2, PSA 72.06, QED 0.77
Compound (SMILES): COc1cc(C)c2nc(-c3cc(C)cc4nc(OC)ncc34)sc2c1
InChIKey: YXYFGGIJQCYECV-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 351.43, ALogP 4.54, HBA 6, HBD 0, PSA 57.13, QED 0.54
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2OCCCOc2ccnc(C(C)C)c2-3)[C@@H](C)C1
InChIKey: NGWCUDJECVMIEJ-IBGZPJMESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12C mutant (unknown origin) assessed as human SOS catalyzed nucleotide exchange measured after 60 mins by TR-FRET based guanine nucleotide exchange assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 602.64, ALogP 4.63, HBA 9, HBD 0, PSA 102.68, QED 0.31
Compound (SMILES): C[C@H]1[C@H](O)CN(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)[C@@H]1C(=O)O
InChIKey: XTPBQGAQSUTYME-CUDBGFOZSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from Nav1.7 VSD4 (unknown origin)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 471.57, ALogP 4.2, HBA 4, HBD 2, PSA 87.07, QED 0.65
Compound (SMILES): Cn1c(=O)n(C)c2cc(-n3cc(C(=O)O)c(=O)n(C4COc5c4cccc5C(F)(F)F)c3=O)ccc21
InChIKey: OZZCULAGJYXSQZ-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 502.41, ALogP 1.89, HBA 9, HBD 1, PSA 117.46, QED 0.46
Compound (SMILES): COc1cc(-c2ccccc2NCCCn2cncc2C)ccc1OCc1ccccc1
InChIKey: UEAXHGAZHMTWAD-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 427.55, ALogP 5.95, HBA 5, HBD 1, PSA 48.31, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(-c3cccc4ccccc34)o2)c(C(=O)O)c1
InChIKey: DFHGUWMEJVXJSE-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 371.39, ALogP 5.36, HBA 3, HBD 2, PSA 79.54, QED 0.51
Compound (SMILES): CC(C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCNC(=S)NCCC(=O)O)NC(=O)OCc1ccccc1
InChIKey: YYLFTZGMBZGVTO-SFTDATJTSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin) using Ac-LGKglu-AMC as substrate
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 608.77, ALogP 0.66, HBA 7, HBD 9, PSA 219.79, QED 0.05
Compound (SMILES): O=C(OCc1ccc(Cl)nc1)c1cc2c3ccccc3n(Cc3cc(F)c(F)c(F)c3)c2cn1
InChIKey: YASGLXKAUOLYFF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 481.86, ALogP 6.06, HBA 5, HBD 0, PSA 57.01, QED 0.17
Compound (SMILES): O=C(OC1CCOC2(CCN(Cc3ccccc3)CC2)C1)c1ccccc1
InChIKey: ZIMFUVLCKQDHJR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guniea pig brain membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 365.47, ALogP 4.06, HBA 4, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): Clc1ccc(CNCCCCCCCCNc2ccnc3cc(Cl)ccc23)c(Cl)c1
InChIKey: HIRLAOIIDCOBRQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE by DTNB reagent based Ellman's method
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 464.87, ALogP 7.74, HBA 3, HBD 2, PSA 36.95, QED 0.27
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3ccnc(Cl)c3)n2)cc1
InChIKey: FBEOWBDZXNKTBX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 439.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 423.78, ALogP 4.44, HBA 6, HBD 2, PSA 89.03, QED 0.59
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cc(-c3ccc(-c4ccccc4)cc3)no2)cc1O
InChIKey: FAKDHGFEWJGEMH-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to PHD2 (181 to 462 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 42440 nM (pChEMBL 4.369999885559082)
Descriptors: MW 415.41, ALogP 3.59, HBA 6, HBD 3, PSA 125.55, QED 0.44
Compound (SMILES): CCn1ccc(-c2cc(-c3cnn(C4COC4)c3)cc([C@@H](C)NC(=O)c3cc(OCCN(C)C)ccc3C)c2)n1
InChIKey: YRUNQPVZTLKCNF-JOCHJYFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) by enzymatic assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 542.68, ALogP 4.74, HBA 8, HBD 1, PSA 86.44, QED 0.29
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCOCC3)c3c(Cl)c(CNC(=O)C4CC5(CCN(CCc6cncs6)CC5)C4)ccc23)c1
InChIKey: VDVCBKYUTZZMNP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET domain (2046 to 2330 residues)(unknown origin) incubated for 1 hr by FP assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 662.33, ALogP 6.76, HBA 7, HBD 2, PSA 85.41, QED 0.19
Compound (SMILES): Cc1cc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc(C4CCOCC4)c(CN(C)C)n3)c2c(=O)[nH]1
InChIKey: IHNRJQPPGXLLDH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal DYKDDDDK recombinant human HPK1 (1 to 346 residues) expressed in Sf21 insect cells preincubated for 10 min followed by fluorescein PKC and ATP addition and measured after 90 min by Envision2104 Multilabel Reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 526.62, ALogP 5.38, HBA 7, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2cnc(-c3ccc(F)cc3)c(-c3ccccc3)n2)CC1
InChIKey: GNXKPSUTDPJFHN-UHFFFAOYSA-N
Target: S-phase kinase-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13309
Assay: Inhibition of SKP2 (unknown origin)
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 438.51, ALogP 4.91, HBA 4, HBD 0, PSA 49.33, QED 0.45
Compound (SMILES): CC1(C)CNC(=O)[C@@H]2C[C@@H](C[C@@H](C#N)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@H]1NC(=O)OCc1ccccc1)C4(C)C)C(=O)N2
InChIKey: MILYKLXTMFVKOC-BZBFZXGJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KTSAVLQSGFRKM-(Edans) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based microplate reader assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 578.67, ALogP 0.82, HBA 7, HBD 4, PSA 169.73, QED 0.41
Compound (SMILES): CCCCc1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: ZTGQGCBCSGTXTL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-fused FXR LBD (unknown origin) using biotinylated SRC1 peptide as substrate by AlphaScreen assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 496.39, ALogP 7.94, HBA 4, HBD 1, PSA 72.56, QED 0.25
Compound (SMILES): Cc1ccc(-c2ncc3c(cc(CN4CCC(N)CC4)n3C)c2-c2ccc(C#N)cc2)cc1
InChIKey: SCGBTQODAKJBCM-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 435.58, ALogP 5.01, HBA 5, HBD 1, PSA 70.87, QED 0.49
Compound (SMILES): CC(c1cccc(OC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c1)N(C)C
InChIKey: QUQGCQDEZFMVJK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 13.79 nM (pChEMBL 7.860000133514404)
Descriptors: MW 385.9, ALogP 4.78, HBA 3, HBD 2, PSA 57.36, QED 0.64
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(N)=O
InChIKey: DIHKZFMRMMGGFU-PZCITRSCSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to EphA4-LBD (unknown origin) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 1340.51
Compound (SMILES): CNC(=O)CNc1ccc(-c2cc(-c3cccc(C(N)=O)n3)no2)c(O[C@H]2CC[C@@H](O)CC2)n1
InChIKey: YGJSONRWBGJUDQ-OKILXGFUSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 466.5, ALogP 1.74, HBA 9, HBD 4, PSA 165.49, QED 0.39
Compound (SMILES): O=C(CCCCCCCC(=O)N[C@@H]1C[C@H]1c1ccccc1)NO
InChIKey: SBDYWGJLVKTMOT-JKSUJKDBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 0.082 nM (pChEMBL 10.09000015258789)
Descriptors: MW 318.42, ALogP 2.89, HBA 3, HBD 3, PSA 78.43, QED 0.35
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccccc4)cs3)cc2)no1
InChIKey: YOJKVZGSEXCBPP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells using ubiquitin rhodamine 110 as substrate incubated for 30 mins by fluorescence based SynergyH1 plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.5, ALogP 4.65, HBA 7, HBD 2, PSA 97.12, QED 0.48
Compound (SMILES): COc1ncc(-n2cc(C(=O)O)c(=O)n(Cc3cccc(C(F)(F)F)c3C)c2=O)cn1
InChIKey: WNGHSTHUDBISAO-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 436.35, ALogP 1.87, HBA 8, HBD 1, PSA 116.31, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2ccc(Br)c3ccccc23)C[C@@H]2N(C(=O)NCCCC(F)(F)F)CCC(=O)N12
InChIKey: MQSMZAPFOIXKGP-YJGRUCBDSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Agonist activity at Staphylococcus aureus ClpP extracted from Escherichia coli BL21 (DE3) cells using alpha-casein as substrate assessed as substrate hydrolysis preincubated for 15 mins followed by substrate addition and measured after 2 hrs by SDS-PAGE analysis
Measurement: EC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 597.48, ALogP 5.27, HBA 3, HBD 1, PSA 72.96, QED 0.44
Compound (SMILES): N#Cc1ncc(C(=O)NCc2cccc(C(=O)NCc3ccccc3)c2)cn1
InChIKey: GUXUYFREAGLRGJ-UHFFFAOYSA-N
Target: Deubiquitinase and deneddylase Dub1 (SINGLE PROTEIN), Chlamydia trachomatis serovar L2 (strain ATCC VR-902B / DSM 19102 /434/Bu)
UniProt: B0B9A0
Assay: Inhibition of recombinant Chlamydia trachomatis DUB1 (130 to 401 residues) using Ub-Rh110Gly as fluorogenic substrate incubated for 60 mins by enzymatic analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 371.4, ALogP 2.21, HBA 5, HBD 2, PSA 107.77, QED 0.69
Compound (SMILES): COc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: CGGMCQNSCNJIBF-ZMOGYAJESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human MCF7 cells by horseradish peroxidase-coupled TMB substrate based ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 462.49, ALogP 4.41, HBA 8, HBD 1, PSA 115.95, QED 0.24
Compound (SMILES): COc1ncnc(C2CC2)c1-c1nc(N2CCOCC2c2ccc(-c3nc(C(F)(F)F)cn3C)cc2)c2occc2n1
InChIKey: KYKLRIFADFVYJS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1/UAF1 (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based synergy H1 microplate reader analysis
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 577.57, ALogP 5.56, HBA 10, HBD 0, PSA 104.22, QED 0.26
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)C5CC6(C5)CC(N5CCN(c7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)CC5)C6)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: SSMPVAVGMJUENN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to recombinant GST-tagged wild type human RET (658 to 1114 residues) extracted from insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 1049.2
Compound (SMILES): O=C(Nc1c(Br)cc(Cl)cc1Oc1ccccc1)NS(=O)(=O)c1cc(Br)cc2c1OCC2
InChIKey: MDPPDOBTJUNYFT-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS/Nigericin stimulated mouse BMDM cells assessed as reduction in cleaved-IL-1 beta level by ELISA method
Measurement: IC50 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 602.69, ALogP 6.1, HBA 5, HBD 2, PSA 93.73, QED 0.37
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3n2)cc1C=O
InChIKey: BTSPUSMATIQCDS-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 93.55 nM (pChEMBL 7.03000020980835)
Descriptors: MW 462.51, ALogP 2.35, HBA 9, HBD 1, PSA 119.43, QED 0.55
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: KRCXUZQLHSHEFO-UHFFFAOYSA-N
Target: Sodium-dependent organic anion transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q3KNW5
Assay: Inhibition of C-terminal GFP-fused human SOAT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]DHEAS transport preincubated for 5 mins followed by [3H]DHEAS addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 535.19, ALogP 6.26, HBA 5, HBD 2, PSA 118.41, QED 0.29
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nc(CN5CCN(CCO)CC5)co4)cc3OC)nc2N1C1CCCCC1
InChIKey: RBEMSCHKYCWQQH-AREMUKBSSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 604.76, ALogP 3.89, HBA 11, HBD 2, PSA 123.33, QED 0.35
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)Nc2nc(-c3ccc(F)cc3)cc(-c3ccc(Br)cc3)n2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: QZJFDZMGSLMIQT-XYPQWYOHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 incubated for 30 mins by microplate reader assay
Measurement: IC50 = 45.23 nM (pChEMBL 7.340000152587891)
Descriptors: MW 733.57, ALogP 4.08, HBA 12, HBD 2, PSA 164.27, QED 0.18
Compound (SMILES): CCOc1ncc2cc(C)cc(-c3nc4c(Cl)cc(OC)cc4s3)c2n1
InChIKey: GFRZBCJZUJAARQ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 385.88, ALogP 5.28, HBA 6, HBD 0, PSA 57.13, QED 0.48
Compound (SMILES): CCC(C)Sc1nc(Cc2c(F)cccc2I)cc(=O)[nH]1
InChIKey: PIUPXPFKCOHKKH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 418.27, ALogP 4, HBA 3, HBD 1, PSA 45.75, QED 0.45
Compound (SMILES): O=C1COc2cnc(-c3cnc4ccccn34)cc2N1Cc1ccccc1
InChIKey: KMPQZJUJBBGJDE-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 356.39, ALogP 3.32, HBA 5, HBD 0, PSA 59.73, QED 0.56
Compound (SMILES): COCOc1ncc2c(-c3nc4c(F)cc(OC)cc4s3)cc(C)cc2n1
InChIKey: LEVTWGAURIOAHU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 385.42, ALogP 4.35, HBA 7, HBD 0, PSA 66.36, QED 0.48
Compound (SMILES): Cc1ccc(-c2cc3c(NCCC4CCN(C(=O)C5CCCOC5)CC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: OUZVPHRMAZRIGY-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 6580 nM (pChEMBL 5.179999828338623)
Descriptors: MW 522.69, ALogP 6.67, HBA 4, HBD 2, PSA 70.25, QED 0.28
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)c3cn(C4CC4)c4cc(N5CCNCC5)c(F)cc4c3=O)ccc12
InChIKey: UGORREBVBQZUPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 488.52, ALogP 3.55, HBA 7, HBD 2, PSA 96.58, QED 0.43
Compound (SMILES): CC(C)c1cc(N2CCOCC2)n2ncc(-c3cccc(C(F)(F)F)c3)c2n1
InChIKey: QGTWCIMZXALPRE-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 390.41, ALogP 4.38, HBA 5, HBD 0, PSA 42.66, QED 0.67
Compound (SMILES): COc1cc(NC(C)=O)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
InChIKey: ULVNBHIVKFAGNX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human erythrocyte AChE using acetyl-or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured every min for 10 mins by Ellman's method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 435.01, ALogP 5.56, HBA 4, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1cccc(-c2ccc(CN3CCOCC3)cc2)n1
InChIKey: HKRGFBXHRWQCLF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 = 252.6 nM (pChEMBL 6.599999904632568)
Descriptors: MW 423.52, ALogP 4.99, HBA 4, HBD 1, PSA 54.46, QED 0.49
Compound (SMILES): C=CC(=O)N1CC(n2cc(-c3c(-c4ccc(Oc5nccc(C)n5)cc4)c(C(N)=O)c4cnc(C)cn34)cn2)C1
InChIKey: SKRQZFUZIUOYER-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 2549 nM (pChEMBL 5.590000152587891)
Descriptors: MW 534.58, ALogP 3.73, HBA 9, HBD 1, PSA 133.53, QED 0.31
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(c3)nnn5C(C)C(=O)N4)CC2)c(F)n1
InChIKey: IEKDHZAJUHRELH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) measured after 2 hrs by ELISA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 438.47, ALogP 1.16, HBA 8, HBD 2, PSA 108.28, QED 0.59
Compound (SMILES): O=C(NC(=S)NNC(=O)c1cc2ccccc2[nH]1)c1ccccc1
InChIKey: IASBQNIEVYMTDQ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using supercoiled pBR322 as substrate preincubated for 1 hrs followed by proteinase K addition and measured after 30 mins by agarose gel electrophoresis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.39, ALogP 2.12, HBA 3, HBD 4, PSA 86.02, QED 0.43
Compound (SMILES): Nc1ncnc2c1c(C#Cc1cnc3ccccc3c1)cn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: SPMFBZXXQBXKFX-LUOSIZPJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV nsp14 extracted from Escherichia coli
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 534.6, ALogP 1.12, HBA 11, HBD 5, PSA 182.63, QED 0.17
Compound (SMILES): O=c1[nH]cc(-c2cc(NCCc3cccs3)c(-c3cccs3)nn2)c(=O)[nH]1
InChIKey: JHMJWHOYCRARSX-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 preincubated for 10 mins followed by AMP addition measured after 90 mins by Green Malachite Phosphate assay
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 397.49, ALogP 2.96, HBA 7, HBD 3, PSA 103.53, QED 0.46
Compound (SMILES): O=C(NCc1ccc(Oc2ccc(F)cc2)cc1)c1cnc2ccc(F)cn12
InChIKey: ZNILJUITNJHSBO-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of TEAD1 in human SK-HEP1 cells assessed as inhibition of TEAD1 reporter activity by reporter assay
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 379.37, ALogP 4.33, HBA 4, HBD 1, PSA 55.63, QED 0.56
Compound (SMILES): Oc1ccc2c(c1)OC[C@H](c1cc(F)cc(F)c1)[C@@H]2c1ccc(OCCN2CC(CF)C2)cc1
InChIKey: IOJGNYHUGJGABJ-XNMGPUDCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at Gal4-fused ER-alpha (unknown origin) expressed in HEK293 cells assessed as inhibition of estradiol-induced ERE luciferase gene expression incubated for 24 hrs by Bright Glo reagent based luminescence analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 469.5, ALogP 5.26, HBA 4, HBD 1, PSA 41.93, QED 0.51