lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=C2/C(=O)Nc3ccc(NC(C)=O)cc32)cc(OC)c1OC
InChIKey: VIEPPENHRPHOFP-VIZOYTHASA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta (636 to 661 residues) assessed as reduction in human muscle glycogen synthase type 1 fragment phosphorylation using YRRAAVPPSPSLSRHSSPHQ(pS)EDE as substrate in presence of ATP incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 368.39, ALogP 3.16, HBA 5, HBD 2, PSA 85.89, QED 0.79
Compound (SMILES): COc1cccc(CN(C)CCCCCCCCCCCCn2cc(C=O)c3cc(OC)ccc32)c1
InChIKey: SGTOHDJJUFYUAF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATCI and BTCI as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 69120 nM (pChEMBL 4.159999847412109)
Descriptors: MW 492.7, ALogP 7.5, HBA 5, HBD 0, PSA 43.7, QED 0.14
Compound (SMILES): CCn1c(=O)c2ccnn2c2ccc(C(=O)N3CCN(C)CC3)cc21
InChIKey: RSRDNUVTCCYTTH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 339.4, ALogP 1.06, HBA 6, HBD 0, PSA 62.85, QED 0.7
Compound (SMILES): CCCCO[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
InChIKey: CRSQWGHKDUTJQU-ZXZAQHALSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 356.51, ALogP 4.66, HBA 3, HBD 0, PSA 43.37, QED 0.69
Compound (SMILES): [Br-].c1ccc(Nc2ccc3c[n+]4ccccc4cc3c2)cc1
InChIKey: VQLUGIJUSZHXJK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse IDO1 using L-tryptophan as substrate by methylene blue dye based analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 271.34, ALogP 4.32, HBA 1, HBD 1, PSA 16.13, QED 0.42
Compound (SMILES): O=C(Nc1cncc(-c2cncc(Cl)c2)c1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: NMTZYQHZJFNBJB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 393.83, ALogP 3.79, HBA 5, HBD 2, PSA 96.87, QED 0.69
Compound (SMILES): Cl.Oc1cccc2ccc(/C=C/C3=CCN(Cc4ccccc4C(F)(F)F)CC3)nc12
InChIKey: OYLXSUJRVBKCOT-VRTOBVRTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 410.44, ALogP 5.8, HBA 3, HBD 1, PSA 36.36, QED 0.59
Compound (SMILES): COc1ccc([C@H]2CCN(Cc3ccccn3)C(=O)[C@@H]2NC(=O)Nc2ccc(F)cc2)cc1
InChIKey: JEWGZKROTZDNFF-DHIUTWEWSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in CHO cells assessed as increase in calcium flux incubated for 50 mins by FLIPR calcium 5 dye based fluorescence assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 448.5, ALogP 3.94, HBA 4, HBD 2, PSA 83.56, QED 0.6
Compound (SMILES): O=C(CNc1ccc(C(=O)/C=C/c2ccccc2Br)cc1)N[C@H]1CCOC1=O
InChIKey: PFJDBMHSBALKII-HKMNZKMDSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Antagonist activity against LasR-mediated quorum sensing system in Pseudomonas aeruginosa PAO1 by spectrophotometric assay
Measurement: IC50 = 37640 nM (pChEMBL 4.420000076293945)
Descriptors: MW 443.3, ALogP 3.19, HBA 5, HBD 2, PSA 84.5, QED 0.39
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc(CN[C@H]2CCN(Cc3ccccc3)C2)c1
InChIKey: MXQDOMDCRLSVPT-QFIPXVFZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human N-terminal His-tagged LSD1 using histone H3 peptide (1 to 21 residues) K4me2 as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hrs by fluorescence analysis
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 442.59, ALogP 4.91, HBA 5, HBD 2, PSA 57.26, QED 0.43
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2cccc2Cl)c1C)C(C)C
InChIKey: UFBCYEFTVXMQRU-KRWDZBQOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-WIN55212-2 from CB1R in rat brain membranes incubated for 60 mins by radioligand competitive binding assay
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 482.8, ALogP 4.43, HBA 5, HBD 2, PSA 80.95, QED 0.55
Compound (SMILES): C=C(F)C(=O)NCC(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: ZPBGMRSGPCQVPS-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human recombinant tissue transglutaminase expressed in Escherichia coli using Cbz-Glu-(gamma-p-nitrophenylester)Gly (AL5) as substrate assessed as substrate hydrolysis by measuring KI incubated for 20 mins by colorimetric analysis
Measurement: Ki = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 377.46, ALogP 1.47, HBA 3, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: NDCVKTFJMYWCTP-AJJIMLHCSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to integrin alpha5beta1 (unknown origin) assessed as inhibition of integrin and fibronectin interaction
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 702.94, ALogP 2.52, HBA 7, HBD 7, PSA 208.82, QED 0.1
Compound (SMILES): O=C1CC(c2cc(Cl)cc(Cl)c2)Oc2cc(O)cc(O)c21
InChIKey: OMKIEBXONQNTMQ-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to TTR V30M mutant (unknown origin) expressed in Escherichia coli by ITC assay
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 325.15, ALogP 4.11, HBA 4, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): COc1cc(Nc2nc(-c3nc(-c4ccc(Cl)cc4F)cs3)cs2)cc(OC)c1
InChIKey: JCPATVZGAKZCRL-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 12.72 nM (pChEMBL 7.900000095367432)
Descriptors: MW 447.94, ALogP 6.49, HBA 7, HBD 1, PSA 56.27, QED 0.37
Compound (SMILES): CC(C)(C)CNC(=O)C(C)(C)Nc1cnnc(-c2c[nH]c3ncc(C#N)cc23)n1
InChIKey: GJPPGMWXEGSNII-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 392.47, ALogP 2.64, HBA 7, HBD 3, PSA 132.27, QED 0.61
Compound (SMILES): COc1cc(F)c(CNC(=O)c2sc3nnc(C)c(C)c3c2N)cc1F
InChIKey: POSHRZHSVRBIPJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulator activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 in presence of EC20 concentration of acetylcholine by calcium mobilization assay
Measurement: EC50 = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 378.4, ALogP 3.11, HBA 6, HBD 2, PSA 90.13, QED 0.73
Compound (SMILES): CC(C)CN(c1ccc(O)c(C(=O)O)c1)S(=O)(=O)c1ccccc1
InChIKey: ZTEWDWARCIBIPB-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to BCL-xL (unknown origin) assessed as inhibition constant
Measurement: Ki = 49300 nM (pChEMBL 4.309999942779541)
Descriptors: MW 349.41, ALogP 2.94, HBA 4, HBD 2, PSA 94.91, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)c1cc(Br)cc2cc(-c3ccccc3)oc12
InChIKey: BAWMJDAKJNNOCE-DHZHZOJOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) phosphorylation by ELISA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 421.27, ALogP 6.9, HBA 2, HBD 0, PSA 30.21, QED 0.27
Compound (SMILES): CNC(=O)CCCCC[C@H](NC(=O)CCc1c[nH]c2ccccc12)c1ncc(-c2ccc(-n3cccn3)cc2)[nH]1
InChIKey: CXGCPFUYZATRCE-MHZLTWQESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant his tagged HDAC3 expressed in baculovirus expression system using FLUOR DE LYS-SIRT1 as fluorogenic substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by spectrophotometer based analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 537.67, ALogP 5.23, HBA 5, HBD 4, PSA 120.49, QED 0.15
Compound (SMILES): COC(=O)[C@H]1CCCN1C[C@@H](O)c1c(OC)cc2c(c1O)C(=O)c1cc(O)c(C)cc1C2=O
InChIKey: MWLXDUMDNNZYEJ-NVXWUHKLSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 455.46, ALogP 1.86, HBA 9, HBD 3, PSA 133.6, QED 0.49
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3ccc(F)cc3)nc2-c2ccc3c(cnn3C)c2)n1
InChIKey: IKKUIAFDRAHXRK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human Hs-578T cells assessed as effect of TGF-beta-induced Smad3/4 phosphorylation
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 412.47, ALogP 5.09, HBA 5, HBD 2, PSA 71.42, QED 0.42
Compound (SMILES): C/C=C1/C(=O)N[C@H](OC(=O)O)[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@H](OC(=O)O)CCC(=O)N1C
InChIKey: ANNIBGOIPJKPQC-MLHFWINUSA-N
Target: Serine/threonine-protein phosphatase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P53041
Assay: Inhibition of PP5 (unknown origin) using [3H]-phosphohistone as substrate by liquid scintillation counting analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 856.98, ALogP 2.32, HBA 11, HBD 9, PSA 300.9, QED 0.03
Compound (SMILES): [2H]C([2H])(Oc1nc(N2CC3CCC2CN3)c2cnc(-c3cc(O)cc(Cl)c3C(F)(F)F)c(F)c2n1)C12CCCN1CCC2
InChIKey: RAJWEESLEYHKEL-FNHLFAINSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12D mutant (unknown origin) protein-protein interaction incubated for 3 hrs by HTRF analysis
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 593.03, ALogP 5.16, HBA 8, HBD 2, PSA 86.64, QED 0.39
Compound (SMILES): Cc1cc(Nc2cc3c(cn2)ncc(=O)n3-c2ccc(N)cc2)ncc1N1CCN(C2CC2)CC1
InChIKey: COPNYWWAISYCNE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human wild type FLT3 using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 468.57, ALogP 3.09, HBA 9, HBD 2, PSA 105.2, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)c2cc(C(=O)O)ccn2)c(C)c1
InChIKey: PHMITKVBRVHELQ-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of full length human FTO (1 to 505 residues) expressed in Escherichia coli BL21 (DE3) Rosetta cells
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 334.35, ALogP 1.52, HBA 5, HBD 2, PSA 113.43, QED 0.88
Compound (SMILES): C/C(=N\OCc1ccc(C(=O)O)cc1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1
InChIKey: GXRZBFPQWBHQIX-VTNSRFBWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human Huh-7 cells co-transfected with FXRE-Luc reporter plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 127.9 nM (pChEMBL 6.889999866485596)
Descriptors: MW 551.43, ALogP 7.74, HBA 6, HBD 1, PSA 94.15, QED 0.16
Compound (SMILES): O=C(c1ccco1)N1CCCc2cc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)ccc21
InChIKey: HRSFJBQMNVXAHA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.44, ALogP 4.69, HBA 4, HBD 1, PSA 79.62, QED 0.63
Compound (SMILES): CN(C)CCNC(=O)COc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1.Cl
InChIKey: BPDKUCUMRUCHGZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 398.42, ALogP 1.93, HBA 7, HBD 3, PSA 112.24, QED 0.56
Compound (SMILES): CCOc1c(N)cc(-c2cccc3ccccc23)c2nc(C(=O)O)ccc12
InChIKey: PJZKWPSCTNBEFJ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS by LC-MS assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 358.4, ALogP 4.73, HBA 4, HBD 2, PSA 85.44, QED 0.51
Compound (SMILES): Cc1cc2cnc(NC(=O)C3CC34CCOCC4)cc2cc1C1CCN(C2(C)COCC2O)CC1
InChIKey: RYMFHSBVBRKCHX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST20-tagged truncated human LRRK2 G2019S mutant using fluorescein labeled LRRKtide peptide as substrate by Lantha screen assay
Measurement: IC50 = 0.08128 nM (pChEMBL 10.09000015258789)
Descriptors: MW 479.62, ALogP 3.63, HBA 6, HBD 2, PSA 83.92, QED 0.7
Compound (SMILES): C/C(=N\OCc1cncc(C(=O)O)c1)c1ccc(OCc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)c(C)c1
InChIKey: HMLKJVGSSUVPLE-MWBNBJEGSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human Huh-7 cells co-transfected with FXRE-Luc reporter plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 1832 nM (pChEMBL 5.739999771118164)
Descriptors: MW 581.55, ALogP 7.04, HBA 8, HBD 1, PSA 116.27, QED 0.15
Compound (SMILES): N#CC1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3ccc(F)cc3)nn2)cc1
InChIKey: JGCCAYOIBQEXKQ-LBAQZLPGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 3.79 nM (pChEMBL 8.420000076293945)
Descriptors: MW 418.48, ALogP 2.52, HBA 6, HBD 1, PSA 100.83, QED 0.66
Compound (SMILES): CCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCCN(C)C)cc1O
InChIKey: LBDLBLLLGLBLIK-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 443.59, ALogP 3.3, HBA 8, HBD 3, PSA 113.6, QED 0.32
Compound (SMILES): Nc1c(C(=O)N/N=C/c2ccc(Br)cc2)sc2nc(-c3ccc(Cl)cc3)cc(-c3cccs3)c12
InChIKey: RZVSLSNFYYDNTL-VFLNYLIXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hr by spectrophotometer based analysis
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 567.92, ALogP 7.45, HBA 6, HBD 2, PSA 80.37, QED 0.17
Compound (SMILES): Nc1cccc(-c2cn(CC(O)CN3CCc4ccccc4C3)nn2)c1
InChIKey: VHHLKQFSVSDZNK-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 human PRMT5 using [3H]-SAM as substrate by radioactive methylation assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 349.44, ALogP 1.95, HBA 6, HBD 2, PSA 80.2, QED 0.69
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2c(Nc3ccccc3)c(=O)c2=O)c1O
InChIKey: UJNRJTAYSRLEJD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 351.36, ALogP 2.18, HBA 6, HBD 3, PSA 98.74, QED 0.48
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)N2CCCCC2)c(F)cc1F)[C@H]1CCc2cc(F)c(F)cc21
InChIKey: WUEVNLXHVSNGFY-DGUDUIIESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 expressed in human Caco-2 cells using H-Gly-Pro-AMC as substrate measured for 30 mins by microplate reader analysis
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 610.67, ALogP 3.59, HBA 5, HBD 2, PSA 112.81, QED 0.44
Compound (SMILES): CCCCCCn1cc(C(N)(CO)CO)nn1
InChIKey: YQDOAOZVXZTIMA-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of aSMase (unknown origin)
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 242.32, ALogP 0, HBA 6, HBD 3, PSA 97.19, QED 0.56
Compound (SMILES): NC(CCCCB(O)O)(C(=O)O)C1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIKey: ISYBHIALKUAHGV-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human ARG1 expressed in Escherichia coli using L-arginine hydrochloride as substrate incubated for 1 hr by colorimetric assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 417.14
Compound (SMILES): CN1CCN(CCC(=O)N2CCOc3c2ccc2ncnc(Nc4cccc(Br)c4)c32)CC1
InChIKey: OYPZCDVPMAZHEB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation by Kinase-Glo luminescent assay
Measurement: IC50 = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 511.42, ALogP 3.5, HBA 7, HBD 1, PSA 73.83, QED 0.56