lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)Nc2cccc(C(=O)NO)c2)cc1
InChIKey: XHFDRGGRJVUQHX-SXGWCWSVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 75.55 nM (pChEMBL 7.119999885559082)
Descriptors: MW 394.39, ALogP 0.99, HBA 5, HBD 4, PSA 127.84, QED 0.35
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)cn1)C(=O)NCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: BSCAAIVJKYWIHO-NDEPHWFRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by microplate reader based analysis
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 620.79, ALogP 5.93, HBA 9, HBD 3, PSA 136.47, QED 0.22
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: HRNCAURKFSIKEL-NRFANRHFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by microplate reader based analysis
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 434.59, ALogP 3.5, HBA 5, HBD 4, PSA 108.72, QED 0.35
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN3CCN(c4cccc5c4[nH]c(=O)n5Cc4ccccc4)CC3)c2c1
InChIKey: QBMOFVMIJKFHPC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-Citalopram from human SERT extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 490.61, ALogP 4.49, HBA 5, HBD 2, PSA 83.85, QED 0.35
Compound (SMILES): CCc1[nH]c2ccccc2c1CCN1CCC[C@H](CC)C1
InChIKey: IPGCFOJDVQPHFH-HNNXBMFYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.45, ALogP 4.39, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): O=C(N1CCC(N2C(=S)[C@H](c3ccc(F)cc3)[C@H]2c2ccc3c(c2)OCO3)CC1)n1cncn1
InChIKey: RGXBBJWJUOSTTR-FGZHOGPDSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL (1 to 303 residues) expressed in human COS7 cells using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition by scintillation counting analysis
Measurement: IC50 = 18.38 nM (pChEMBL 7.739999771118164)
Descriptors: MW 479.54, ALogP 3.75, HBA 7, HBD 0, PSA 72.72, QED 0.53
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)C(C)C)[C@H](C)O
InChIKey: ZJPXXOSHDRFGCQ-WIGGVEJCSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to N-terminal MDM2 (24 to 109 residues) (unknown origin) extracted from Escherichia coli BL21-Gold (DE3) assessed as dissociation constant by FRET analysis
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 1996.21
Compound (SMILES): CCOc1ccccc1-c1ncc(C(=O)NC/C=C/S(C)(=O)=O)s1
InChIKey: AWEYZFOLRVURID-UXBLZVDNSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Binding affinity to 6his-tagged CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells assessed as inhibition constant measured over 45 mins
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 366.46, ALogP 2.5, HBA 6, HBD 1, PSA 85.36, QED 0.81
Compound (SMILES): Cc1nc2ncnn2c(N(C)Cc2ccccc2)c1Cc1cccc(N)c1
InChIKey: MQGPDBVBZXRMRW-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of ENPP3 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.45, ALogP 3.24, HBA 6, HBD 1, PSA 72.34, QED 0.55
Compound (SMILES): Fc1ccc(OCC(F)F)c(CNc2ccc3[nH]nc(-n4ccnn4)c3c2)c1
InChIKey: CGCAUJNXCRBIGQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA F589L mutant (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 388.35, ALogP 3.54, HBA 6, HBD 2, PSA 80.65, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc3c(CN4CCOCC4)cc(=O)oc3c2)cc1
InChIKey: DTIZVTGOGWVWFS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 430.48, ALogP 1.85, HBA 7, HBD 1, PSA 112.07, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)C(C)C)C(C)C
InChIKey: VDGOJCOKDCFPQW-SCDXLKQMSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 4901.69
Compound (SMILES): CN1CCN(C(c2ccc(C#N)cc2)c2nnnn2Cc2ccccc2)CC1
InChIKey: IIZQTEZRZWMQSH-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Positive allosteric modulation of EAAT1 (unknown origin) transfected in African green monkey COS-7 cells assessed as increase in glutamate uptake preincubated for 10 mins followed by 3-H-L-glutamate addition and measured after 10 mins by scintillation counter analysis
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 373.46, ALogP 1.93, HBA 7, HBD 0, PSA 73.87, QED 0.68
Compound (SMILES): CN(CCCNC(=O)c1ccc(-c2ccccc2)s1)Cc1cccc(F)c1
InChIKey: UEVXURQPTLAWMO-UHFFFAOYSA-N
Target: Atypical chemokine receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00590
Assay: Agonist activity at human ACKR2 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.5, ALogP 4.81, HBA 3, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): Cc1nc2sc3c(NC4CC(F)(F)C4)nncc3c2c(C)c1Cl.Cl
InChIKey: OMXLBQVIZVXLAS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes at 1 uM preincubated for 5 mins followed by NADPH addition and measured upto 45 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.81, ALogP 4.72, HBA 5, HBD 1, PSA 50.7, QED 0.72
Compound (SMILES): C[C@H](c1cnn(C)c1)n1cc(C(F)(F)F)cc(-c2cccc([C@]3(c4nncn4C)C[C@@H](C)C3)c2)c1=O
InChIKey: QRNMXYQPWPALPI-BFIDETRKSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Inhibition of cCbl (unknown origin) by TR-FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 496.54, ALogP 4.72, HBA 7, HBD 0, PSA 70.53, QED 0.4
Compound (SMILES): O=C(NCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccccc1O
InChIKey: QTVMLHKUVQWJDT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 60 mins followed by susbtrate addition by Ellaman"s method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 445.61, ALogP 6, HBA 4, HBD 3, PSA 74.25, QED 0.32
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)NCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: ZAVNJLKJWRVFDP-QHCPKHFHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by microplate reader based analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 430.6, ALogP 4.38, HBA 4, HBD 3, PSA 80.04, QED 0.42
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc(Br)c1)Nc1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: GWYYLKMHVATQPR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 477.34, ALogP 2.02, HBA 6, HBD 2, PSA 110.16, QED 0.58
Compound (SMILES): COc1cc(/C=N/C2=NN=C(N)C2c2ccc(Cl)nn2)cc(OC)c1OC
InChIKey: KQOKTTMHRDSUKU-DNTJNYDQSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins by ELISA
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 388.82, ALogP 2.04, HBA 9, HBD 1, PSA 116.57, QED 0.78
Compound (SMILES): COCCOC[C@H](Cc1ccc(C)cc1)n1c(=N)n(Cc2ccc(C)cc2)c2ccccc21
InChIKey: QHIRUCBYVSQJSM-VWLOTQADSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: IP Accumulation Assay: HEK293 cells stably expressing OX2R are transfected with Gq alpha construct (6.4 ug per 10 cm dish) using Lipofectamine 3000 (ThermoFisher). 24 hours after transfection, cells are plated on poly-lysine-coated 96-well plates at 30,000 cells per well in Inositol-free DMEM+5% FCS with 5 uCi per ml Myo-[2-3H] Inositol (Perkin Elmer). Plates are incubated at 37° C. O/N in 8% C02 tissue culture incubator. Agonists are diluted serially in HBSS containing 10 mM Lithium Chloride. After removal of culture media, agonist solutions are added to the cells (100 ul/well) and incubated at 37° C. 45 min in 8% C02 incubator. Agonist solution is removed and cells are lysed on ice with 10 mM Formic Acid (40 ul/well) for 30 minutes. SPA Poly Lysine YSI beads (Perkin Elmer, cat #RPNQ0010) are added to the wells and mixed on a shaker for 30 minutes before reading on a Microbeta scintillation counter. Positive control curves run with all screens: orexin B and Yanagisawa (J. Med. Chem. 2015) agonist.
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 443.59, ALogP 5.03, HBA 5, HBD 1, PSA 52.17, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CSCC(=O)NCCCC[C@H](NC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: SIJVMXRXTFNQOU-PRXOHEITSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells assessed as increase in cAMP production incubated for 30 mins by Eu-cAMP tracer based microplate reader analysis
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 5054.85
Compound (SMILES): COc1cccc2c1C(=O)N(Cc1cnc(NC(=N)N)s1)C2C(=O)NCc1ccc(F)cc1
InChIKey: QWJQJGPOADTGRP-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs by MTase Glo assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 468.51, ALogP 2.61, HBA 6, HBD 4, PSA 133.43, QED 0.31
Compound (SMILES): CNC(=O)c1ncn2c1CC[C@H](c1c(F)ccc(NS(=O)(=O)c3cc(F)cnc3OC)c1F)C2
InChIKey: CTXYAZOQOMRXDG-NSHDSACASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam substrate incubated for 5 mins in presence of NADPH by UPLC-MS/MS analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 495.48, ALogP 2.59, HBA 7, HBD 2, PSA 115.21, QED 0.54
Compound (SMILES): Cl.OCCC[C@H](O)CCCCCCCC[C@@H](O)[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: BQPNCWXURUAKCD-CEOFRAPUSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.5, ALogP -0.34, HBA 7, HBD 7, PSA 133.41, QED 0.21
Compound (SMILES): COc1cc(S(=O)(=O)CF)c(OC)cc1CCN.Cl
InChIKey: PRLTXVZXAQTGGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 277.32, ALogP 0.91, HBA 5, HBD 1, PSA 78.62, QED 0.84
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1cccc(-c2ccccc2)c1
InChIKey: IXHMEXBGLMRQBW-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of ENPP3 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.43, ALogP 3.76, HBA 5, HBD 0, PSA 46.32, QED 0.57
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCCN(CC)CC
InChIKey: GXLIKKCGQQKLKQ-XIFFEERXSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human SIRT2 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 5 mins
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 616.93, ALogP 7.51, HBA 5, HBD 3, PSA 99.77, QED 0.08
Compound (SMILES): O=C(NO)c1ccc(NC(=O)N2CCc3c(c4ccccc4n3Cc3ccccc3)C2)cc1
InChIKey: JHTIZCNQXPOGJW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6xHis-tagged full-length recombinant human HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using a fluorogenic substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 440.5, ALogP 4.4, HBA 4, HBD 3, PSA 86.6, QED 0.32
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)c1cc2ccccc2oc1=O
InChIKey: TVTIXYCYMBPAFW-MDZDMXLPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine as substrate by fluorescence based analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 310.74, ALogP 4.34, HBA 3, HBD 0, PSA 47.28, QED 0.41
Compound (SMILES): Fc1ccc(OCC(F)F)c(CNc2ccc3[nH]nc(-n4cncn4)c3c2)c1
InChIKey: RSRCBHDMPNBSTN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA F589L mutant (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 388.35, ALogP 3.54, HBA 6, HBD 2, PSA 80.65, QED 0.51
Compound (SMILES): O=C(SCC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)c1ccccc1
InChIKey: FBBBFEAWYMKPLS-NSOVKSMOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B using Z-Phe-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 595.76, ALogP 4.21, HBA 7, HBD 2, PSA 114.04, QED 0.36
Compound (SMILES): CC(=O)c1cc(-c2coc3cc(-c4ccc(N5CCN(C)CC5)cc4)cnc23)ccn1
InChIKey: VMLFWTDHYNRGTR-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 936 nM (pChEMBL 6.03000020980835)
Descriptors: MW 412.49, ALogP 4.51, HBA 6, HBD 0, PSA 62.47, QED 0.46
Compound (SMILES): CCn1cc(-c2cccc(C)c2)c(=O)c2c(Nc3ccc(Oc4ncnc5cc(OC)c(OC)cc45)c(F)c3)nccc21
InChIKey: LGFIHCKPCBQABH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET (unknown origin)
Measurement: IC50 = 46.64 nM (pChEMBL 7.329999923706055)
Descriptors: MW 577.62, ALogP 7.03, HBA 9, HBD 1, PSA 100.39, QED 0.21
Compound (SMILES): CN(C)c1ccc(-c2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc(O)c2C#N)cc1
InChIKey: AKFCFEYAQGAVDH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 74.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 484.56, ALogP 2.17, HBA 9, HBD 3, PSA 162.3, QED 0.34
Compound (SMILES): N#Cc1c(-c2c[nH]c3ccccc23)cc(-c2ccc(NC(=O)Nc3ccccc3)cc2)nc1O
InChIKey: XUNJDJYWLQEZOG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 (805 to 1356 residues) in presence of ATP by ELISA analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 445.48, ALogP 6.12, HBA 4, HBD 4, PSA 113.83, QED 0.27
Compound (SMILES): COc1ccc(C(=O)Cn2ccnc2)c2cc(C3CC3)oc12
InChIKey: VYVALSSAKIEANV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human N-terminal GST-tagged PDE4B1 (1 to 736 residues) expressed in Sf9 insect cells using FAM-cyclic-3',5'-AMP as substrate measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 296.33, ALogP 3.4, HBA 5, HBD 0, PSA 57.26, QED 0.68
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)NCC(=O)Nc2ccc3c(=O)n4c(nc3c2)CCC4)c(C(C)C)c1
InChIKey: MSFHSRYTYFWKKN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 524.69, ALogP 4.63, HBA 6, HBD 2, PSA 110.16, QED 0.45
Compound (SMILES): COc1ccc(CN2[C@@H](C(=O)NCc3ccc(C(=O)NO)cc3)Cc3c([nH]c4ccccc34)[C@@H]2C2CC2)cc1
InChIKey: BKQWDJKCWYRGBZ-PXJZQJOASA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) expressed in baculovirus infected in Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 9.49 nM (pChEMBL 8.020000457763672)
Descriptors: MW 524.62, ALogP 4.49, HBA 5, HBD 4, PSA 106.69, QED 0.2
Compound (SMILES): CN1CCN(C(c2ccc(F)nc2)c2nnnn2CCc2ccccc2)CC1
InChIKey: SVHKGQDQDUUSAE-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Positive allosteric modulation of EAAT1 (unknown origin) transfected in African green monkey COS-7 cells assessed as increase in glutamate uptake preincubated for 10 mins followed by 3-H-L-glutamate addition and measured after 10 mins by scintillation counter analysis
Measurement: EC50 = 2.75 nM (pChEMBL 8.5600004196167)
Descriptors: MW 381.46, ALogP 1.79, HBA 7, HBD 0, PSA 62.97, QED 0.61
Compound (SMILES): CC(C)(C)c1cc(CNCCNc2c3c(nc4ccccc24)CCCCC3)cc(C(C)(C)C)c1O
InChIKey: ZQEJEBOCGKSUKW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 473.71, ALogP 7.01, HBA 4, HBD 3, PSA 57.18, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: KPJVSWMSLFZHBU-NLHRSOKXSA-N
Target: Complement C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P01031
Assay: Binding affinity to C5a (unknown origin) assessed as dissociation constant by fluorescence quenching analysis
Measurement: Kd = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 3739.16
Compound (SMILES): O=C(NO)[C@@H](CC1CCN(C(=O)c2ccccc2)CC1)NS(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1
InChIKey: JHBAOENFEKRBLY-AREMUKBSSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of recombinant human full-length ADAMTS5 using FAM-Thr-Glu-Ser-Glu-Ser-Arg-Gly-Ala-Ile-Tyr-Lys-Lys-TAMRA as substrate by FRET assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 590.07, ALogP 4.15, HBA 6, HBD 3, PSA 125.04, QED 0.24
Compound (SMILES): CCSC[C@H](Cc1ccc(C)cc1)n1c(=N)n(Cc2ccc(C)cc2)c2ccccc21
InChIKey: CSSVXROHQJJHSW-DEOSSOPVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: IP Accumulation Assay: HEK293 cells stably expressing OX2R are transfected with Gq alpha construct (6.4 ug per 10 cm dish) using Lipofectamine 3000 (ThermoFisher). 24 hours after transfection, cells are plated on poly-lysine-coated 96-well plates at 30,000 cells per well in Inositol-free DMEM+5% FCS with 5 uCi per ml Myo-[2-3H] Inositol (Perkin Elmer). Plates are incubated at 37° C. O/N in 8% C02 tissue culture incubator. Agonists are diluted serially in HBSS containing 10 mM Lithium Chloride. After removal of culture media, agonist solutions are added to the cells (100 ul/well) and incubated at 37° C. 45 min in 8% C02 incubator. Agonist solution is removed and cells are lysed on ice with 10 mM Formic Acid (40 ul/well) for 30 minutes. SPA Poly Lysine YSI beads (Perkin Elmer, cat #RPNQ0010) are added to the wells and mixed on a shaker for 30 minutes before reading on a Microbeta scintillation counter. Positive control curves run with all screens: orexin B and Yanagisawa (J. Med. Chem. 2015) agonist.
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 429.63, ALogP 6.12, HBA 4, HBD 1, PSA 33.71, QED 0.36
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCCC2c2ccncc2)c1
InChIKey: OOEILQGJGZJCMK-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me2 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of SAM by fluorescence anisotropy
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 324.38, ALogP 2.48, HBA 4, HBD 1, PSA 75.19, QED 0.86
Compound (SMILES): COc1nc(NC(=O)Cc2ccc(Cl)cc2)ccc1C[C@H]1COC(=O)N1
InChIKey: JLGYDCNWRDGBRF-AWEZNQCLSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav1.2 (unknown origin)
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 375.81, ALogP 2.58, HBA 5, HBD 2, PSA 89.55, QED 0.81
Compound (SMILES): O=C(O)C[C@@H]1[C@@H](C(=O)O)NC[C@@H]1n1nncc1-c1ccccn1
InChIKey: NMIJKQHSLJULBS-FWDPORAESA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]-KA from rat GluK2
Measurement: Ki = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 317.31, ALogP 0.03, HBA 7, HBD 3, PSA 130.23, QED 0.7
Compound (SMILES): c1nc(NC2CCOCC2)c2cc(-c3ccc(CN4CCOCC4)cc3)[nH]c2n1
InChIKey: NUWPHEZZNOUDSP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 393.49, ALogP 3.05, HBA 6, HBD 2, PSA 75.3, QED 0.69
Compound (SMILES): CCCCCCC[C@H](O)[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O.Cl
InChIKey: CDOMZXDJQSLVRW-SWCKNIAISA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of human lysosome alpha-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 261.36, ALogP -0.24, HBA 5, HBD 5, PSA 92.95, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: NTWCDESHQFKUHK-MHZLTWQESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by microplate reader based analysis
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 516.69, ALogP 5.56, HBA 5, HBD 3, PSA 92.35, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSCC(=O)NCCCC[C@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: DKOZDVNUDVRKKU-IIXICVDISA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells assessed as increase in cAMP production incubated for 30 mins by Eu-cAMP tracer based microplate reader analysis
Measurement: EC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 5116.82
Compound (SMILES): COc1cccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)c1
InChIKey: PQTRLQYQKZCGMI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 357.41, ALogP 5.02, HBA 5, HBD 1, PSA 60.18, QED 0.52
Compound (SMILES): CCCCN(CCCNC(=O)c1ccc(-c2ccccc2)s1)Cc1ccccc1
InChIKey: LCJBGROSCNMSRV-UHFFFAOYSA-N
Target: Atypical chemokine receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00590
Assay: Agonist activity at human ACKR2 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.6, ALogP 5.84, HBA 3, HBD 1, PSA 32.34, QED 0.41
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1cc2c(cc1-c1cnn(C)c1)NC(=O)C2=C(C)C
InChIKey: JTCGZHIXHIDFCS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 517.41, ALogP 4.4, HBA 6, HBD 2, PSA 102.32, QED 0.49
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3cnc(OC(C)C)nc3)CC2)s1
InChIKey: VUJPFYQQOBGWFC-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VIJ5
Assay: Inhibition of OGA in rat PC12 cells assessed as OGlcNAcylated protein level incubated for 24 hrs by ELISA
Measurement: EC50 = 20.69 nM (pChEMBL 7.679999828338623)
Descriptors: MW 399.52, ALogP 2.94, HBA 7, HBD 1, PSA 80.24, QED 0.78
Compound (SMILES): CN1C(=O)c2c(F)cc(-c3cnn(C)c3)cc2N2C(=O)CC[C@]12C(=O)Nc1cncc(Cl)c1
InChIKey: FXTOIXOMBUVTTG-QFIPXVFZSA-N
Target: P-type sodium-transporting ATPase4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: A0A143ZZK9
Assay: Inhibition of wild type Plasmodium falciparum Dd2 ATP4 assessed as reduction in Na+-ATPase activity incubated for 10 mins in presence of ATP
Measurement: EC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 468.88, ALogP 2.82, HBA 6, HBD 1, PSA 100.43, QED 0.64
Compound (SMILES): Cc1nc2nc(SCC(=O)O)nn2c(N(C)C)c1Cc1ccccc1
InChIKey: NGTUUTZQSXYGFJ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of ENPP3 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.44, ALogP 2.27, HBA 7, HBD 1, PSA 83.62, QED 0.68
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cn(CCCCCF)c2ccccc12
InChIKey: GZGBNOYVLYYYCZ-OAQYLSRUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 410.49, ALogP 4.3, HBA 4, HBD 1, PSA 60.33, QED 0.4
Compound (SMILES): Cc1ccc(C(C)C)cc1OCC(=O)NCCN1CCOCC1
InChIKey: ZCVVFAKYNZZIBG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 15 mins by spectrophotometric Ellman's method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 320.43, ALogP 1.95, HBA 4, HBD 1, PSA 50.8, QED 0.83
Compound (SMILES): Cc1nc2oc3c(NCc4ccc(C(C)(C)O)cc4)ncnc3c2c(C)c1Cl
InChIKey: IUUYXGSZHJMWIS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 396.88, ALogP 4.88, HBA 6, HBD 2, PSA 84.07, QED 0.51
Compound (SMILES): CN1CCC(C(=O)N(C)C2CCCCC2)CC(Cn2cc3c(=O)n(C)cc(-c4ccn(C)n4)c3n2)C1
InChIKey: WXBHIVDIUGJUKJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 493.66, ALogP 2.88, HBA 8, HBD 0, PSA 81.19, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: KPJVSWMSLFZHBU-JCVUEZTISA-N
Target: Complement C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P01031
Assay: Binding affinity to C5a (unknown origin) assessed as dissociation constant by fluorescence quenching analysis
Measurement: Kd = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 3739.16
Compound (SMILES): O=C(NCC(F)(F)F)c1ccnc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)c1
InChIKey: SAZGDWCRAYDDHM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells preincubated for 20 mins in presence of ATP followed by 33P-ATP addition and measured after 2 hrs by radiometric hotspot kinase assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.36, ALogP 4.72, HBA 3, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): Cc1cc(N(c2nccn3nccc23)[C@H]2C[C@H](c3ccn(C)n3)C2)c(F)cc1NC(=O)c1ccnn(-c2ccc(F)cn2)c1=O
InChIKey: OQKQNHSIOOWXRX-XUTJKUGGSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of tracer 236 from N-terminal GST-tagged recombinant human MET F1200I mutant (956 to end residues) expressed in Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 608.61, ALogP 4.33, HBA 11, HBD 1, PSA 128.13, QED 0.28
Compound (SMILES): O=c1[nH]c2c(N3CCN(CCc4c[nH]c5ccc(Cl)cc45)CC3)cccc2n1Cc1ccccc1
InChIKey: RYHBOPBYJJVUMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-Citalopram from human SERT extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 486.02, ALogP 4.88, HBA 4, HBD 2, PSA 60.06, QED 0.36
Compound (SMILES): c1ccc2c(c1)-c1ccccc1C2NC1CCCCC1
InChIKey: NSHMORIIRASHMG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate by Ellman's method
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 263.38, ALogP 4.68, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](C3CC3)N2)cc1
InChIKey: OFJFTKCOTYLIRE-VQTJNVASSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using RHKKAc as substrate by fluorescence based assay
Measurement: IC50 = 3.25 nM (pChEMBL 8.489999771118164)
Descriptors: MW 404.47, ALogP 2.57, HBA 4, HBD 5, PSA 106.25, QED 0.33
Compound (SMILES): N=C(N)Nc1ncc(CN2C(=O)c3ccccc3C2C(=O)NCc2ccc(F)cc2)s1
InChIKey: NPRBZWLUWCOAHM-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs by MTase Glo assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 438.49, ALogP 2.6, HBA 5, HBD 4, PSA 124.2, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIKey: DALDEXOMZPMFCB-VWLOTQADSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human SIRT2 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 5 mins
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 506.75, ALogP 7.15, HBA 4, HBD 3, PSA 87.66, QED 0.12
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccccc3F)c2)Oc2cc(O)ccc21
InChIKey: HNKWMQJWRBTXSB-NHDPSOOVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 20 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.36, ALogP 4.73, HBA 4, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): O=C1NN=C(/N=C/c2ccc(Br)cc2)C1c1ccc(Cl)nn1
InChIKey: XOENMZNSDCQIPO-REZTVBANSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins by ELISA
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 378.62, ALogP 2.54, HBA 5, HBD 1, PSA 79.6, QED 0.82
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3ccc(Br)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1c1nncn1-c1cc(Cl)ccc1C(F)(F)F
InChIKey: BRIDNYRFYMPWEN-CDJZJNNCSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of his-tagged N-terminal recombinant mouse Gal-3 preincubated for 30 mins followed by Biotin-ASF addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 647.81, ALogP 4.15, HBA 10, HBD 2, PSA 120.34, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: BZXYKYPJCLAGCU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 39.7 nM (pChEMBL 7.400000095367432)
Descriptors: MW 571.6, ALogP 3.28, HBA 6, HBD 3, PSA 146.87, QED 0.32
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)NC/C=C/S(C)(=O)=O)nn1C
InChIKey: XFIVZYFYPCXBHJ-YRNVUSSQSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Binding affinity to 6his-tagged CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells assessed as inhibition constant measured over 45 mins
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.44, ALogP 1.77, HBA 6, HBD 1, PSA 90.29, QED 0.81
Compound (SMILES): O=C(NCCCCCNc1c2c(nc3cc(Br)ccc13)CCCC2)Oc1ccc(-c2cc3cccnc3[nH]2)cc1
InChIKey: BOWZGANCSYOXEZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition and measured after 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 791.11 nM (pChEMBL 6.099999904632568)
Descriptors: MW 598.55, ALogP 7.79, HBA 5, HBD 3, PSA 91.93, QED 0.15
Compound (SMILES): Fc1ccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)cc1
InChIKey: IYMDHKFVOAOIPA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 345.38, ALogP 5.15, HBA 4, HBD 1, PSA 50.95, QED 0.54
Compound (SMILES): CC(C)NC1Cc2cc(F)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: AZXHBKVZIFAONO-WQUIYQLNSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 435.55, ALogP 4.37, HBA 6, HBD 1, PSA 64.86, QED 0.64
Compound (SMILES): Cc1cccc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)cc1OCC(=O)NC1CCCC1
InChIKey: YGRGYUBHGIVPIG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 55.7 nM (pChEMBL 7.25)
Descriptors: MW 504.63, ALogP 5.13, HBA 6, HBD 2, PSA 89.79, QED 0.44
Compound (SMILES): CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CCl)[C@@H](NC(=O)[C@H](N)CSC(c2ccccc2)c2ccccc2)[C@H]1O
InChIKey: MOZSWBIYGBLIEV-DHOXLJNLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of Aminopeptidase N (unknown origin) using Ala-AMC as substrate incubated for 30 mins by SpectraMax microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 582.13, ALogP 2.72, HBA 10, HBD 3, PSA 131.42, QED 0.24
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(OCc2ccc(C(=O)NO)cc2)cc1
InChIKey: SYNKALRRDSKOEE-YVLHZVERSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 8.74 nM (pChEMBL 8.0600004196167)
Descriptors: MW 381.39, ALogP 1.31, HBA 5, HBD 3, PSA 107.97, QED 0.41
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3nc(Cl)cn3CC3CCOCC3)c2o1
InChIKey: XJYBADUHHJIETJ-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.07, ALogP 2.54, HBA 9, HBD 0, PSA 102.81, QED 0.48
Compound (SMILES): CCOC[C@H](Cc1ccc(C)cc1)n1c(=N)n(Cc2ccc(C)cc2)c2ccccc21
InChIKey: QTYPUGRRHVHACC-DEOSSOPVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: IP Accumulation Assay: HEK293 cells stably expressing OX2R are transfected with Gq alpha construct (6.4 ug per 10 cm dish) using Lipofectamine 3000 (ThermoFisher). 24 hours after transfection, cells are plated on poly-lysine-coated 96-well plates at 30,000 cells per well in Inositol-free DMEM+5% FCS with 5 uCi per ml Myo-[2-3H] Inositol (Perkin Elmer). Plates are incubated at 37° C. O/N in 8% C02 tissue culture incubator. Agonists are diluted serially in HBSS containing 10 mM Lithium Chloride. After removal of culture media, agonist solutions are added to the cells (100 ul/well) and incubated at 37° C. 45 min in 8% C02 incubator. Agonist solution is removed and cells are lysed on ice with 10 mM Formic Acid (40 ul/well) for 30 minutes. SPA Poly Lysine YSI beads (Perkin Elmer, cat #RPNQ0010) are added to the wells and mixed on a shaker for 30 minutes before reading on a Microbeta scintillation counter. Positive control curves run with all screens: orexin B and Yanagisawa (J. Med. Chem. 2015) agonist.
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 413.57, ALogP 5.41, HBA 4, HBD 1, PSA 42.94, QED 0.41
Compound (SMILES): Cc1ccc(CC(CNC(=O)Cc2cccnc2)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: CIYOCQCYJQAEAK-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: IP Accumulation Assay: HEK293 cells stably expressing OX2R are transfected with Gq alpha construct (6.4 ug per 10 cm dish) using Lipofectamine 3000 (ThermoFisher). 24 hours after transfection, cells are plated on poly-lysine-coated 96-well plates at 30,000 cells per well in Inositol-free DMEM+5% FCS with 5 uCi per ml Myo-[2-3H] Inositol (Perkin Elmer). Plates are incubated at 37° C. O/N in 8% C02 tissue culture incubator. Agonists are diluted serially in HBSS containing 10 mM Lithium Chloride. After removal of culture media, agonist solutions are added to the cells (100 ul/well) and incubated at 37° C. 45 min in 8% C02 incubator. Agonist solution is removed and cells are lysed on ice with 10 mM Formic Acid (40 ul/well) for 30 minutes. SPA Poly Lysine YSI beads (Perkin Elmer, cat #RPNQ0010) are added to the wells and mixed on a shaker for 30 minutes before reading on a Microbeta scintillation counter. Positive control curves run with all screens: orexin B and Yanagisawa (J. Med. Chem. 2015) agonist.
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 503.65, ALogP 5.13, HBA 5, HBD 2, PSA 75.7, QED 0.29
Compound (SMILES): N[C@H]1CC[C@H](Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)c3ccccc3)n2)CC1
InChIKey: IERVNSBFWIBVKI-WKILWMFISA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.99, ALogP 4.39, HBA 7, HBD 3, PSA 110, QED 0.5
Compound (SMILES): O=C1c2cc(F)ccc2[C@]2(CCN(Cc3ccc(F)cc3)C2=O)N1Cc1cc2cnccc2[nH]1
InChIKey: JJTWKQWVZMBRSJ-SANMLTNESA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human HCT-116 cells with MTAP KO assessed as decrease in SMDA level incubated for 48 hrs by immunofluorescence analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.47, ALogP 4.12, HBA 3, HBD 1, PSA 69.3, QED 0.5
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3cc(Br)ccc13)CCCC2)Oc1ccc2cc[nH]c2c1
InChIKey: MQSRHPORQLJLNY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition and measured after 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 57.9 nM (pChEMBL 7.239999771118164)
Descriptors: MW 535.49, ALogP 7.12, HBA 4, HBD 3, PSA 79.04, QED 0.2
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)c2ccc3ncsc3c2)CC1
InChIKey: BRHCBXCFHAVZMT-FPYGCLRLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Q-patch automated patch clamp assay
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 456.37, ALogP 4.06, HBA 4, HBD 0, PSA 53.51, QED 0.56
Compound (SMILES): N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: TXKAUCJKPFGKDZ-SANMLTNESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by microplate reader based analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 531.7, ALogP 4.85, HBA 6, HBD 4, PSA 118.37, QED 0.22
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1ccnc(N[C@H]2CC[C@H](N)CC2)n1
InChIKey: BNTUBDONIDTFGB-SHTZXODSSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 5993.5 nM (pChEMBL 5.21999979019165)
Descriptors: MW 389.53, ALogP 3.08, HBA 7, HBD 3, PSA 110, QED 0.7
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2Br)nc1-c1ccc(Cl)cc1
InChIKey: XLRUUSUIZMQUAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 1073 nM (pChEMBL 5.96999979019165)
Descriptors: MW 554.84, ALogP 3.51, HBA 8, HBD 3, PSA 159.06, QED 0.31