lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cnc(Cn2c(=O)nc(Nc3cc4cn(CC(F)F)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)n1
InChIKey: WKSHIALIHAZOKJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 main protease usingDABCYLKTSAVLQSGFRKME(EDANS)-NH2 fluorogenic peptide substrate by FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 581.89, ALogP 3.06, HBA 11, HBD 1, PSA 117.45, QED 0.22
Compound (SMILES): CCc1cc2ncc(CN3CCN(c4cc5c(cn4)NC(=O)CC5)CC3)cc2[nH]c1=O
InChIKey: MEPVROYUXYYJJC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 418.5, ALogP 2.09, HBA 6, HBD 2, PSA 94.22, QED 0.67
Compound (SMILES): C[C@H](N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@@H](CO)C5CC5)c4n3)cc(OC(F)F)c2C1=O)C(F)(F)F
InChIKey: LZQMQCKFXBUAPA-BONVTDFDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 554.48, ALogP 2.99, HBA 8, HBD 3, PSA 135.08, QED 0.36
Compound (SMILES): CNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(-c5nnc(C)s5)c(CCN)c4)c3n2)C1
InChIKey: SYLFBBHVQXOAKZ-OYLFLEFRSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 570.52, ALogP 3.62, HBA 10, HBD 3, PSA 136.53, QED 0.31
Compound (SMILES): N#Cc1ccc(-n2ccc(CNC(=O)c3ccc(F)cn3)n2)cc1C(F)(F)F
InChIKey: FHPSOQDQPXSCNJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) in human LNCap-ARR2PB-eGFP cells by measuring fluorescence intensity measured after 3 days by transcriptional assay
Measurement: IC50 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 389.31, ALogP 3.23, HBA 5, HBD 1, PSA 83.6, QED 0.69
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cccc(C(=O)N4CCOCC4)c3)nc3ccsc23)[C@H]2C=C[C@@H]1C2
InChIKey: KELJJOHYBVTTPS-VVVONTASSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 490.59, ALogP 3, HBA 8, HBD 3, PSA 122.47, QED 0.45
Compound (SMILES): Cc1cc(-c2ccc(C(=O)N(C)c3ccccc3C)o2)ccc1OS(N)(=O)=O
InChIKey: QSJVKGJRGTXORL-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS in human T47D cells using [3H]E1S as substrate measured after 24 hrs by HPLC analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 400.46, ALogP 3.42, HBA 5, HBD 1, PSA 102.84, QED 0.71
Compound (SMILES): Cc1cc(C(=O)O)ccc1CN1CCC[C@H](O[C@H](CNS(C)(=O)=O)c2cc(Cl)cc(Cl)c2)[C@@H]1c1ccccc1
InChIKey: CCDLCMBRTHUAIW-IARZGTGTSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of cGMP induced partially activated state recombinant PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 30 mins followed by ATP addition and measured after 2 hr in presence of cGMP by ADP-GLO Max Assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 591.56, ALogP 6.01, HBA 5, HBD 2, PSA 95.94, QED 0.3
Compound (SMILES): CCc1cc(=O)n2nc(NCCNC3CCCCC3)sc2n1
InChIKey: QUZNZTDOFBCNAH-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Activation of human ACKR3 overexpressed in CHO-K1 cells assessed as induction of beta-arrestin recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 57700 nM (pChEMBL 4.239999771118164)
Descriptors: MW 321.45, ALogP 2.05, HBA 7, HBD 2, PSA 71.32, QED 0.8
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2ccco2)c1
InChIKey: XOQLEHINJSAHAP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 405.5, ALogP 4.3, HBA 4, HBD 2, PSA 74.58, QED 0.56
Compound (SMILES): CNC(=O)c1cc(Nc2ccc(F)cc2)cc(-c2cc(NC(=O)C3CCOCC3)ncc2Cl)c1
InChIKey: IRHAAFSSESZUGE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of PIP5Kgamma (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 482.94, ALogP 5.01, HBA 5, HBD 3, PSA 92.35, QED 0.46
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](n2nnc3c(N[C@H]4CC5(CCNCC5)c5ccccc54)ncnc32)C[C@@H]1O
InChIKey: QYTQASAQCLQDAW-QXGSTGNESA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin) mediated neddylation assessed as decrease in NEDD8-Ubcl2 adduct formation incubated for 2 hrs in presence of L-glutathione and ATP by HTRF assay
Measurement: IC50 = 66.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 514.61, ALogP 0.93, HBA 11, HBD 4, PSA 170.17, QED 0.37
Compound (SMILES): O=C(Nc1cccc(-c2ccn(C(Cc3cc[n+]([O-])cc3)c3ccc(OC(F)F)c(OCC4CC4)c3)n2)c1)c1ccccc1
InChIKey: HEGXYQLDVWSIOY-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells assessed as reduction in alphabeta-MeATP-induced intracellular Ca2+ influx pretreated with compound followed by alphabeta-MeATP addition and measured by Fluo-4 dye fluorescence analysis
Measurement: IC50 = 9760 nM (pChEMBL 5.010000228881836)
Descriptors: MW 596.63, ALogP 6.66, HBA 6, HBD 1, PSA 92.32, QED 0.13
Compound (SMILES): O=C(CCCc1c[nH]c2ccccc12)NCCCn1ccnc1
InChIKey: GIVAKWMCQQNDFE-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Activation of human recombinant IDE using ATTO 655-Cys-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-trp as substrate incubated for 10 mins followed by substrate addition and measured after 20 mins by fluorescence spectrophotometer analysis
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 310.4, ALogP 2.89, HBA 3, HBD 2, PSA 62.71, QED 0.63
Compound (SMILES): CCOc1cc2c(c3c1[C@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)[C@@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: AKUAMVJQXNNCNT-LEWJYISDSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of N-terminal His-tagged human TDP2 expressed in Escherichia coli BL21 using 4-nitrophenyl phenylphosphonate as substrate incubated for 60 mins by EDTA based chromogenic assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 590.76, ALogP 7.27, HBA 7, HBD 0, PSA 95.97, QED 0.34
Compound (SMILES): NCCCNCCCCNC(=O)c1ccc(CNc2nc(N[C@H]3CC[C@H](N)CC3)nc3c2ncn3C2CCCC2)cc1
InChIKey: KQCNFTQXQFIITD-SOAUALDESA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin)
Measurement: IC50 = 1307 nM (pChEMBL 5.880000114440918)
Descriptors: MW 576.79, ALogP 3.68, HBA 10, HBD 6, PSA 160.83, QED 0.15
Compound (SMILES): Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3ccc(C(F)(F)F)nc3)C[C@H]2C)n1
InChIKey: DTKBGGWOJWTTBQ-LLVKDONJSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells co-expressing Galpha15 incubated for 10 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 533.5, ALogP 4.19, HBA 8, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C2=CCN(C(=O)Nc3ccc(Cl)cc3)CC2)cc1O
InChIKey: SJOBHFDYRXLYBV-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (181 to 426 residue) (unknown origin) measured by fluorescence polarization assay
Measurement: IC50 = 27.03 nM (pChEMBL 7.570000171661377)
Descriptors: MW 430.85, ALogP 2.58, HBA 5, HBD 4, PSA 131.86, QED 0.58
Compound (SMILES): COc1nc(-c2ccc(Cl)cc2)ccc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12
InChIKey: YIFDQQAPWNREOT-ZFEZZJPFSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.1, ALogP 7.54, HBA 4, HBD 1, PSA 45.59, QED 0.21
Compound (SMILES): Cc1cc(Nc2ncnc3cc(O)c(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1ccc2nccn2c1
InChIKey: YSTSGFGNZVLCQE-VMLCMGRWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type human GST-tagged HER2 (676 to end residues) expressed in baculovirus infected Sf9 cells incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 6.42 nM (pChEMBL 8.1899995803833)
Descriptors: MW 535.61, ALogP 5.42, HBA 9, HBD 3, PSA 116.91, QED 0.19
Compound (SMILES): O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1c(Cl)cccc1Cl
InChIKey: AQBUKCGFBCBZBH-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP tagged ANO1 (unknown origin) expressed in FRT cells incubated for 24 hrs by fluorescence plate reader assay
Measurement: IC50 = 12080 nM (pChEMBL 4.920000076293945)
Descriptors: MW 426.71, ALogP 6.33, HBA 3, HBD 2, PSA 66.4, QED 0.51
Compound (SMILES): COc1cccc2c1Sc1c(F)cccc1C=C2OP(=O)([O-])OC1=Cc2cccc(F)c2Sc2c(OC)cccc21.[Na+]
InChIKey: ODVHWWCJKGUZEY-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 610.6, ALogP 8.74, HBA 7, HBD 1, PSA 74.22, QED 0.22
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](n2ncc3c(N[C@H]4CCc5ccccc54)ccnc32)C[C@@H]1O
InChIKey: LJIXMZKFSNKBMF-ZDUSMZPESA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin) mediated neddylation assessed as decrease in NEDD8-Ubcl2 adduct formation incubated for 2 hrs in presence of L-glutathione and ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.53, ALogP 2.06, HBA 8, HBD 3, PSA 132.36, QED 0.53
Compound (SMILES): COc1cc(-c2[nH]c3ccc(C4CCNCC4)cc3c2C(C)C)cc(C)n1
InChIKey: RUCOQCQFEYHVOI-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at gardiquimod stimulated human TRL7 overexpressed in HEK293 cells assessed as inhibition of NF kappa B/Ap-1 activation preincubated with compound for 30 mins followed by gardiquimod stimulation measured after 22 hrs by SEAP reporter assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 363.51, ALogP 5.14, HBA 3, HBD 2, PSA 49.94, QED 0.67
Compound (SMILES): Cc1nn(C)c2nc(NNC(=O)Nc3cc(Cl)nc(Cl)c3)cc(-c3ccccc3)c12
InChIKey: INSWHCMHHLQICL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) by SPR assay
Measurement: Kd = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 442.31, ALogP 4.79, HBA 6, HBD 3, PSA 96.76, QED 0.31
Compound (SMILES): [2H]c1c([2H])c([2H])c([C@@H]2C[C@@H](N3CCNC(C)(C)C3)c3cc(Cl)ccc32)c([2H])c1[2H]
InChIKey: FBCSWIXKXHSYBN-LSQWYULJSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor measured after 60 mins by scintillation counting analysis
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 340.9, ALogP 4.6, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): O=c1n(CCCCCCN2CCN(c3cccc(Cl)c3)CC2)c2cccc3c2n1CCC3
InChIKey: GHLSRSRUPDWWMF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human full length D2L receptor expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 453.03, ALogP 4.79, HBA 5, HBD 0, PSA 33.41, QED 0.46
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1[C@H](C)c1ccc(F)cc1
InChIKey: JHWYKCLGMJMUPA-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residue) using ULight-4EBP1 peptide as substrate incubated for 30 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 90.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 421.48, ALogP 6.18, HBA 4, HBD 1, PSA 59.39, QED 0.37
Compound (SMILES): COc1ccc(-n2[nH]c(C)c(Cc3c(Cl)cccc3Cl)c2=O)cc1
InChIKey: XIPWUAOKHPWXQM-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of human PARP14 MD2 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by AlphaScreen assay
Measurement: EC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 363.24, ALogP 4.38, HBA 3, HBD 1, PSA 47.02, QED 0.75
Compound (SMILES): Cc1[nH]c2ccc(CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)CCl)cc2c1C
InChIKey: BUOJOMJMKRPWTI-NSOVKSMOSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 36.49 nM (pChEMBL 7.440000057220459)
Descriptors: MW 653.22, ALogP 3.05, HBA 5, HBD 6, PSA 161.29, QED 0.14
Compound (SMILES): Cc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2c(c1)oc(=O)n2C
InChIKey: QPKFDUVBPMJDOY-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human primary T-cells assessed as reduction of IL-2 stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL-2 stimulation for 15 mins by FACS method
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 426.46, ALogP 2.36, HBA 9, HBD 3, PSA 145.14, QED 0.44
Compound (SMILES): CCc1c(C)[nH]c2nc(C(=O)N(C)C)c(N)cc12
InChIKey: MGVVVYXYIKNZEV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) assessed as inhibition constant by Lanthascreen binding assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 246.31, ALogP 1.72, HBA 3, HBD 2, PSA 75.01, QED 0.85
Compound (SMILES): CCn1cc(NC(=O)OCc2ccccc2)c2cc(-c3nc(CN4CCN(CCO)CC4)cs3)ccc21
InChIKey: NJSGHVIXMMZGGE-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition measured every 1 min for 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 519.67, ALogP 4.64, HBA 8, HBD 2, PSA 82.86, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cnccn2)CC1
InChIKey: WRBIMACSDAOMGX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cells measured after 1 hr by Microbeta plate reader method
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 355.44, ALogP 1.43, HBA 6, HBD 1, PSA 70.59, QED 0.76
Compound (SMILES): Nc1nnc(-c2ccc3c(c2)ncn3Cc2ccc(F)c(F)c2)s1
InChIKey: YPNDSGOSXKLDFG-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of recombinant human isoQC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 343.36, ALogP 3.46, HBA 6, HBD 1, PSA 69.62, QED 0.62
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(CCCc3ccc(C(=O)Nc4ccccc4N)cc3)c2n1
InChIKey: CEDJWZWKTKFZRY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillation counter analysis
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 453.51, ALogP 4.14, HBA 8, HBD 3, PSA 137.88, QED 0.31
Compound (SMILES): COc1ncnn2ccc(-c3cnc4nc(C)n(Cc5nnc([C@@H](C)F)o5)c4c3)c12
InChIKey: OENNTZBJPRRGFL-SNVBAGLBSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 408.4, ALogP 2.92, HBA 10, HBD 0, PSA 109.05, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCn2cc(COCC(COc3ccc([Si]([18F])(C(C)(C)C)C(C)(C)C)cc3)OCc3cn(CCN4CCN(c5ccccc5OC)CC4)nn3)nn2)CC1
InChIKey: GEERKEFZZKDAPM-RIIFNPPHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to rat brain homogenate 5-HT1A receptor assessed as dissociation constant
Measurement: Ki = 0.099 nM (pChEMBL 10)
Descriptors: MW 927.26
Compound (SMILES): COc1ccc(C(=O)C(=O)c2c(-c3ccc(OC)cc3)nc(NC(=O)CN3CCc4cc(OC)c(OC)cc4C3)n2C)cc1
InChIKey: PWBYXAIWQPQYQN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using chemiluminescent HRP substrate measured after 3 hrs by highly sensitive fluorescence assay
Measurement: IC50 = 17460 nM (pChEMBL 4.760000228881836)
Descriptors: MW 598.66, ALogP 4.18, HBA 10, HBD 1, PSA 121.22, QED 0.2
Compound (SMILES): COc1cc2oc(C(=O)Nc3cccc(CN(C)Cc4ccccc4)c3)cc(=O)c2cc1OC
InChIKey: GLPOBZBQMRDBEA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 458.51, ALogP 4.69, HBA 6, HBD 1, PSA 81.01, QED 0.41
Compound (SMILES): CCN(CC)C(=O)Cn1c(=O)n2cc(-c3ccc(OC)c(OC)c3)nc2c2ccccc21
InChIKey: UOGXXWAPSCJIHE-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from TSPO receptor in rat heart microsomes incubated for 15 mins by scintillation method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 434.5, ALogP 3.2, HBA 7, HBD 0, PSA 78.07, QED 0.45
Compound (SMILES): Cc1nc(-c2ccccc2Nc2nc(Nc3ccc(N4CCC(N(C)C)CC4)cc3)ncc2Cl)n[nH]1
InChIKey: ULQARXJYIVPIBO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human Axl using KKSRGDYMTMQIG as substrate incubated for 40 mins in the presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 504.04, ALogP 5.24, HBA 8, HBD 3, PSA 97.89, QED 0.31
Compound (SMILES): O=C(NC1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1)c1ccc(C(=O)N2CCC(C(=O)c3ccc(N4CCCC4)cc3)CC2)nc1
InChIKey: CYFFRIPWULCMAW-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 663.74, ALogP 5.71, HBA 7, HBD 1, PSA 95.08, QED 0.29
Compound (SMILES): CCc1cccc(C(=O)Nc2cc(C)nn2-c2nc(CC)cc(=O)[nH]2)c1
InChIKey: HSPHLYPXMRPENW-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of Ca2+/ CAM stimulated human AC1 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 351.41, ALogP 2.64, HBA 5, HBD 2, PSA 92.67, QED 0.74
Compound (SMILES): CN(C)c1ccc2cc3c(cc2c1)OCC(C=C(C#N)C#N)=C3
InChIKey: CWZNCULKEXBYJV-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (unknown origin) assessed as dissociation constant
Measurement: Kd = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 301.35, ALogP 3.66, HBA 4, HBD 0, PSA 60.05, QED 0.79
Compound (SMILES): CCn1cc(NC(=O)OCc2cccc(Cl)c2Cl)c2cc(-c3nc(CN4CCOCC4)cs3)ccc21
InChIKey: OHJBXHDVXWKLFO-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition measured every 1 min for 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 545.49, ALogP 6.67, HBA 7, HBD 1, PSA 68.62, QED 0.28
Compound (SMILES): Cc1c(N)cncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C(C)C)CC4)ncc2cc1F
InChIKey: CETQDVWYQQVKEU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length HPK1 (unknown origin) assessed as inhibition constant in presence of ATP by HTRF assay
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 459.53, ALogP 4.06, HBA 7, HBD 2, PSA 101.96, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIKey: AFNSJPZLRLNSIR-YXRLROBKSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2 (unknown origin) by ITC
Measurement: Kd = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1483.74
Compound (SMILES): NNC(=O)c1nc(-c2ccc3[nH]ccc3c2)cc(N2Cc3ccccc3C2)n1
InChIKey: NDEIUNXNJKIEDW-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 370.42, ALogP 2.75, HBA 5, HBD 3, PSA 99.93, QED 0.29
Compound (SMILES): [N-]=[N+]=NCCCNC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccc(C(=O)O)cc1
InChIKey: DJZOIOBKZYAWOV-GTKRZRNESA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA in human LNCaP cell extracts using NAAG as substrate by amplex red reagent based assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 1104.14
Compound (SMILES): FC(F)(F)c1ccc(-c2nnn3c2CO[C@H]2CN(C4CCOCC4)C[C@@H]23)cc1
InChIKey: RNTHXFBVYRBBEJ-RDJZCZTQSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-O-tolylguanidine from human sigma 2 receptor/TMEM97 transfected in sigma 1 receptor knockout HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 394.4, ALogP 2.9, HBA 6, HBD 0, PSA 52.41, QED 0.78
Compound (SMILES): O=C(N[C@@H](c1ccccc1)c1cccc(OCc2cc(C(=O)O)co2)c1)O[C@H]1CN2CCC1CC2
InChIKey: GEAWITYNOXRHRJ-DQEYMECFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-methylscopolamine from human muscarinic M3 receptor expressed in CHO-K1 cell membrane measured after 2 hr by Cheng-prusoff equation analysis
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 476.53, ALogP 4.47, HBA 6, HBD 2, PSA 101.24, QED 0.49
Compound (SMILES): CCOc1ccc(Cc2cc([C@H]3O[C@@H](SC)[C@H](O)[C@@H](O)[C@@H]3O)ccc2Cl)cc1
InChIKey: QKDRXGFQVGOQKS-AFDCHOCNSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 424.95, ALogP 3.17, HBA 6, HBD 3, PSA 79.15, QED 0.66
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(C(=O)O)cc1)C2=O
InChIKey: WSCADJRKHBDMEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 10 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.28, ALogP 1.97, HBA 5, HBD 1, PSA 100.98, QED 0.68
Compound (SMILES): CCC(O)c1cc(C)c(-c2ncn(C)c2-c2ccc(C#N)c3ccccc23)c(C)c1
InChIKey: AAINTEMWCXUNHW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to N-terminal His6/Sumo-tagged NSD2 PWWP1 domain (211 to 350 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using ATKAARKSAPATGGV-Lys (me)2-KPHRYRPG polypeptide as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 395.51, ALogP 5.84, HBA 4, HBD 1, PSA 61.84, QED 0.47
Compound (SMILES): CC1(C)CCOc2c(C(=O)N[C@H]3CN4C(=N)N[C@@H](CN5C(=O)CCC5=O)[C@@H]5NC(=N)N[C@@]54C3(O)O)cccc21
InChIKey: JVHULALUEWCDKJ-GKEROPHJSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell patch clamp electrophysiology recording
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 540.58, ALogP -1.91, HBA 8, HBD 8, PSA 203.2, QED 0.16
Compound (SMILES): O=c1n(CCCCCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12
InChIKey: VUHBOMDUPLECSX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2L receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 413.95, ALogP 3.53, HBA 6, HBD 0, PSA 45.78, QED 0.53
Compound (SMILES): CCc1cc2ccc(CN3CCN(c4ccc(C(=O)NC)nn4)CC3)cc2[nH]c1=O
InChIKey: CKCIDVQGNYSTLC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant N-terminal 6His-6Lys-TEV tagged PARP1 full length expressed in pFastBac expression system incubated for 4 hrs by fluorescence anisotropy binding assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 406.49, ALogP 1.56, HBA 6, HBD 2, PSA 94.22, QED 0.67
Compound (SMILES): O=C(Nc1ccn(-c2ccccc2)n1)C1(c2ccccc2)COC1
InChIKey: YUHUITFYDWPDMH-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin) using C22-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 319.36, ALogP 2.78, HBA 4, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): CN(c1ncnc2[nH]ccc12)N1CCCC(C(=O)NCC(F)F)C1
InChIKey: BMTLWSYPNJYAHU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 338.36, ALogP 1.4, HBA 5, HBD 2, PSA 77.15, QED 0.86
Compound (SMILES): CC1(C)C(=O)N(c2ccc(N3CC(F)(CN[C@H]4CC[C@](C)(C(=O)O)CC4)C3)cc2)c2cc(Cl)ccc2-c2cc(Cl)cnc21
InChIKey: RPGVQZUOYJYUAE-LWRMHNEGSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity against human PTHR1 expressed in CHO-K1 cells assessed as reduction in PTH induced cAMP level incubated for 30 mins in presence of IBMX by cAMP assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 625.57, ALogP 7.16, HBA 5, HBD 2, PSA 85.77, QED 0.3
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)COCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
InChIKey: UQWBSVPMYCBVAF-COCZKOEFSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Inhibition of human NHE3 expressed in opossum kidney cells assessed as reduction in Na-HEPES buffer-mediated pH recovery in presence of NEH1 inhibitor ethyl isopropyl amiloride by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1102.98
Compound (SMILES): CC(C)=CCCC1=C[C@]2(OC1=O)c1cc(O)ccc1OC(=O)[C@@]2(CC/C=C(\C)CCC=C(C)C)CC(=O)c1cc(O)ccc1O
InChIKey: MJNJDEOIGYUNBO-XTQWKZIOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 pretreated with compound for 10 mins followed by substrate addition for 10 mins by fluorescent inhibitor screening assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 614.73, ALogP 7.88, HBA 8, HBD 3, PSA 130.36, QED 0.07
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5sc(N)nc5C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JINOSCLDPVNUCB-FKEQPXBVSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Cricetulus griseus
UniProt: P00347
Assay: Induction of degradation of hamster HMGCR (TM1-8)-GFP (1 to 346 residues) transfected in CHO-7 cells incubated for 16 hrs in sterol-depleted medium by fluorescence based microplate reader assay
Measurement: EC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 456.7, ALogP 6.46, HBA 4, HBD 2, PSA 76.21, QED 0.51
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: HWYRKZDETMXFKE-QORCZRPOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP fused SARS-CoV2 main protease transfected in HEK293T/17 cells incubated for 72 hrs by fluorescence based flow cytometry analysis
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 542.68, ALogP 2.6, HBA 6, HBD 4, PSA 142.7, QED 0.28
Compound (SMILES): CC(C)[C@@H](CC(=O)[C@@H](C)CC(=O)OCc1ccccc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: PWDKHACMPMBUCL-PGRDOPGGSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 488.61, ALogP 2.95, HBA 6, HBD 2, PSA 132.63, QED 0.44
Compound (SMILES): O=C1NCCOc2cc(F)ccc2CN2CCCOC3=Cn4ncc1c4NC32
InChIKey: AWVAVXRPBSNVGC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin)
Measurement: IC50 = 3.54 nM (pChEMBL 8.449999809265137)
Descriptors: MW 385.4, ALogP 1.62, HBA 7, HBD 2, PSA 80.65, QED 0.72
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1-c1ccc(C(C)(C)C#N)cc1
InChIKey: AXCAPRQLXOINLF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residue) using ULight-4EBP1 peptide as substrate incubated for 30 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 442.53, ALogP 6.23, HBA 5, HBD 1, PSA 83.18, QED 0.35
Compound (SMILES): COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NCC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1
InChIKey: QVOKJKWHZRTVQQ-HUBRGWSESA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human full length recombinant GST-tagged PRMT1 (2 to 371 residues) using histone H4 as substrate incubated for 20 mins in presence of [3H]-SAM by radioisotope-based filter assay
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 636.67, ALogP 0.78, HBA 13, HBD 9, PSA 254.88, QED 0.05
Compound (SMILES): Cn1ccnc1SCC1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)C1
InChIKey: LQKOHUPOZXSRAB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.51, ALogP 2.16, HBA 6, HBD 0, PSA 64.43, QED 0.75
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: YWNZZFDOQUPFDM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human RPMI-8226 cells assessed as inhibition of ATP-induced Ca2+ influx by fura-2 staining based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.49, ALogP 1.87, HBA 5, HBD 1, PSA 78.41, QED 0.66
Compound (SMILES): Cl.NC1CCN(C(=O)CO/N=C2C(=C3/C(=O)Nc4ccc(F)cc43)/Nc3ccccc3/2)CC1
InChIKey: WOOLAFOXNFTUHX-RNYQJTIOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3 kinase domain (564 to 958 residues) expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 2.54 nM (pChEMBL 8.600000381469727)
Descriptors: MW 435.46, ALogP 2.29, HBA 6, HBD 3, PSA 109.05, QED 0.51
Compound (SMILES): CCN(c1cc(Cl)cc2c1C/C=C/CCc1cc(C)[nH]c(=O)c1CNC2=O)C1CCC(F)(F)CC1
InChIKey: XFXVVMNRMYZZOJ-GQCTYLIASA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 504.02, ALogP 5.72, HBA 3, HBD 2, PSA 65.2, QED 0.53
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C2=CCN(S(=O)(=O)c3cccnc3)CC2)cc1O
InChIKey: RKNQGEQBLJNOEW-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (181 to 426 residue) (unknown origin) measured by fluorescence polarization assay
Measurement: IC50 = 51.19 nM (pChEMBL 7.289999961853027)
Descriptors: MW 418.43, ALogP 0.47, HBA 7, HBD 3, PSA 149.79, QED 0.61
Compound (SMILES): Cc1nnc(SC(=O)c2cc3ccccc3[nH]2)n1C(=O)c1cc2ccccc2[nH]1
InChIKey: HLSWEKKCANWZDG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 401.45, ALogP 4.17, HBA 6, HBD 2, PSA 96.43, QED 0.44
Compound (SMILES): COc1ccc(CN2C[C@H](O)[C@@](Cc3ccc(F)cc3)(c3ccc(S(C)(=O)=O)cc3)C2=O)cc1
InChIKey: FNYFCMKBTSFCJY-AZGAKELHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli BL21 DE3 assessed as cleavage of fluorogenic substrate using EDANS-RESGIFLETSKR-DABCYL preincubated for 15 mins with compound followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 483.56, ALogP 3.12, HBA 5, HBD 1, PSA 83.91, QED 0.56
Compound (SMILES): Cc1cc(-c2ccc(C#N)c(C#N)c2)cc(C)c1Oc1cc(N)nc(Nc2ccc(C#N)cc2)n1
InChIKey: JSWVFYSEROLCJN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorometric analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 457.5, ALogP 5.49, HBA 8, HBD 2, PSA 144.43, QED 0.4
Compound (SMILES): O=C(NCC1OCCO1)c1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CC3)c2)c1
InChIKey: JUGCUTKZAGWRQX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of PIP5Kgamma (unknown origin)
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 458.52, ALogP 3.94, HBA 6, HBD 3, PSA 101.58, QED 0.47
Compound (SMILES): CCc1ccc(Cn2cc(-c3cc(-c4ccc(Br)cc4)nc(N)n3)c3ccccc32)cc1
InChIKey: GRWMCJDUSSENHT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin) incubated for 1 hr by Z-lyte kinase assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 483.41, ALogP 6.72, HBA 4, HBD 1, PSA 56.73, QED 0.3
Compound (SMILES): Nc1nc(N)nc(NCCCCCN2CCN(c3ccccc3)CC2)n1
InChIKey: CEYHRGCVTQARPC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 356.48, ALogP 1.44, HBA 8, HBD 3, PSA 109.22, QED 0.61
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)cc1
InChIKey: SCUGUQSYCLGIJI-LDLUGTALSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Binding affinity to Pseudomonas aeruginosa LecA assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 5600 nM (pChEMBL 5.25)
Descriptors: MW 432.43, ALogP -0.36, HBA 9, HBD 5, PSA 150.07, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(=O)[nH]n2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: ZKSRBHUCUZZEAS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 1 hr in presence of ATP by fluorescence based analysis
Measurement: IC50 = 60.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 424.77, ALogP 4.88, HBA 4, HBD 3, PSA 96.11, QED 0.56
Compound (SMILES): COc1cc(C(=O)NC2CCNCC2)ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2cc[nH]c2n1
InChIKey: MQPJMMSBMYBLJO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Fluorescein-Poly GAT as substrate incubated for 30 mins and measured after 60 mins by Lanthascreen assay
Measurement: IC50 = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 512.57, ALogP 4.11, HBA 8, HBD 4, PSA 130.26, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4c(c3)CCN(C(C(=O)Nc3nccs3)c3cccc(F)c3)C4=O)cc2)CC1
InChIKey: WYQYLTBQKBAUCQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of his-GST tagged human EGFR L858R/T790M double mutant expressed in insect cells incubated for 30 mins in presence of ATP by HTRF kinase assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 555.68, ALogP 5.08, HBA 6, HBD 1, PSA 68.78, QED 0.36
Compound (SMILES): Cc1ccc(F)cc1N(C)C(=O)c1ccc(-c2ccc(OS(N)(=O)=O)cc2)o1
InChIKey: HSBFOIKRCUCYNZ-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS in human T47D cells using [3H]E1S as substrate measured after 24 hrs by HPLC analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 404.42, ALogP 3.25, HBA 5, HBD 1, PSA 102.84, QED 0.7
Compound (SMILES): COc1ccc(/N=N/c2ccc(C#N)c(C#N)c2)cc1-c1ccccc1
InChIKey: OUQKJISVPPLHAB-OCOZRVBESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A assessed as inhibition of H2O2 production using p-tyramine as substrate
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 338.37, ALogP 5.52, HBA 5, HBD 0, PSA 81.53, QED 0.59
Compound (SMILES): COc1cccc(CN2CCOc3cc(-c4ccnc(OC)c4)ccc3C2=O)c1
InChIKey: OQVANKNCWRWMFP-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.44, ALogP 3.8, HBA 5, HBD 0, PSA 60.89, QED 0.66
Compound (SMILES): Cc1cc(F)ccc1Oc1ncnc2c1CCN(C1=C(Cl)C(=O)NC1=O)C2
InChIKey: WHIMDTSXDZGYQL-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of EA-evoked Ca2+ entry by measuring reduction in intracellular Ca2+ level by Fluo-4 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.79, ALogP 2.18, HBA 6, HBD 1, PSA 84.42, QED 0.81
Compound (SMILES): Cc1c(Cl)cccc1-n1[se]c2ccccc2c1=O
InChIKey: YMPQTBRRQFIZLY-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease expressed in Escherichia coli BL21 (DE3) using Ac-LRGG-ACC as substrate preincubated for 10 mins by spectrofluorometry
Measurement: IC50 = 1288 nM (pChEMBL 5.889999866485596)
Descriptors: MW 322.65
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C(F)F)n2)ccn1
InChIKey: SVNVPNHWFJFRLZ-FQEVSTJZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelled Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 408.45, ALogP 4.4, HBA 6, HBD 2, PSA 99.36, QED 0.67
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@@H](c2cccc(NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c2)C1
InChIKey: XWJSKDLFYUFZLF-TZSPXAHUSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Inhibition of human NHE3 expressed in opossum kidney cells assessed as reduction in Na-HEPES buffer-mediated pH recovery in presence of NEH1 inhibitor ethyl isopropyl amiloride by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 485.36, ALogP 0.95, HBA 7, HBD 6, PSA 133.49, QED 0.34
Compound (SMILES): CCCCC1OC(=O)c2cc(OCc3ccc(CN(CC)Cc4ccccc4)c(O)c3)ccc21
InChIKey: KDIMPBYFAOWXAY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE by Ellman's method
Measurement: IC50 = 20520 nM (pChEMBL 4.690000057220459)
Descriptors: MW 459.59, ALogP 6.4, HBA 5, HBD 1, PSA 59, QED 0.34
Compound (SMILES): CCCc1ccc(S(=O)(=O)NC(=O)OCCCC(F)(F)F)c(-c2cc(F)c(Cn3c(C(C)(C)C)nc4ccccc43)c(F)c2)c1
InChIKey: GDSNYZHRJLGURI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125-I]-[Sar1Ile8]-angiotensin II from human AT1R expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 651.7, ALogP 8.04, HBA 6, HBD 1, PSA 90.29, QED 0.14
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1nnc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: UDQHEBFQBIYUKE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 510.38, ALogP 6.19, HBA 7, HBD 2, PSA 98.26, QED 0.29
Compound (SMILES): CN(Cc1nc2ccccc2c(=O)n1C)C(=O)CCCOc1ccc2ccccc2c1
InChIKey: VSDCNUBKMIADEJ-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Activation of human ACKR3 overexpressed in CHO-K1 cells assessed as induction of beta-arrestin recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 415.49, ALogP 3.9, HBA 5, HBD 0, PSA 64.43, QED 0.43
Compound (SMILES): O=C(O)CCNC(=S)NCCCCC(NC(=O)OCc1ccccc1)C(=O)Nc1ccc(O)cc1
InChIKey: JPTGRRGWKDUYIA-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of GST-tagged SIRT5 (unknown origin) incubated for 10 mins by HPLC based analysis
Measurement: IC50 < 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 502.59, ALogP 2.73, HBA 6, HBD 6, PSA 149.02, QED 0.14
Compound (SMILES): Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)NC[C@@H](N2C[C@@H](C)O[C@@H](C)C2)C(=O)N3)oc2ccccc12
InChIKey: DAGOPMBJSMEUQB-FAZXCSNRSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabL assessed as measuring NADH consumption rate
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 503.6, ALogP 3.65, HBA 7, HBD 2, PSA 99.94, QED 0.51
Compound (SMILES): Cc1nc(Nc2cnn(C3CCNCC3)c2)nc2c1N(C)C(=O)c1ccccc1N2C
InChIKey: LJORJQJUACCUBV-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of N-terminal GST-tagged wild type human NUAK1 expressed in Escherichia coli DH5alpha incubated for 30 mins in presence of gamma-[32P]ATP by cerenkov counting analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 418.51, ALogP 3.01, HBA 8, HBD 2, PSA 91.21, QED 0.68
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3CSSC[C@@H](C(=O)N4CCC[C@H]4C(=O)NCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N3)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C(C)C)NC2=O
InChIKey: UBNNOXAZLNXHIK-VNZHBOEZSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from recombinant Lymnaea stagnalis Acetylcholine-binding protein by radioligand binding assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 3261.77
Compound (SMILES): O=C(CSc1nc2cc(Cl)c(O)cc2n1Cc1ccccc1)N1CCOC1=O
InChIKey: OQAHEQFYRSWTNQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His6-tagged SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using DABCYL-KTSAVLQ1SGFRKM-E(EDANS)-NH2 as substrate preincubated for 15 mins followed by substrate addition by FRET analysis
Measurement: IC50 = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 417.87, ALogP 3.51, HBA 7, HBD 1, PSA 84.66, QED 0.64