lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Sc1nc2ccccc2s1)c1cc2ccccc2[nH]1
InChIKey: POKAJWKZWHHWTI-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 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 310.4, ALogP 4.71, HBA 4, HBD 1, PSA 45.75, QED 0.55
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccc(Cl)cc2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1
InChIKey: JSAINPWSLSKISA-RUZDIDTESA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SPHK2 (unknown origin) using sphingosine-fluorescein as substrate incubated for 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.06, ALogP 5.16, HBA 5, HBD 1, PSA 66.84, QED 0.44
Compound (SMILES): Cc1cc(Oc2ccc(Cn3nc4ccc(Cl)cc4c3C(=O)NS(=O)(=O)c3ccc([N+](=O)[O-])c(NCc4ccncc4)c3)cc2)cc(C)c1Cl
InChIKey: WQQYJBQVLMERIB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of MCL-1 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 731.62, ALogP 7.83, HBA 10, HBD 2, PSA 158.35, QED 0.1
Compound (SMILES): Cc1c(C#N)cccc1[C@@H](C)Nc1nnc(C)c2cnc(N3CCOCC3)cc12
InChIKey: ILPWEAHQRAWJIU-OAHLLOKOSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to N-terminal his-TEV-Avi-tagged human recombinant SOS1 expressed in Escherichia coli assessed as inhibition constant incubated for 10 to 15 mins by HTRF displacement assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 388.48, ALogP 3.52, HBA 7, HBD 1, PSA 86.96, QED 0.73
Compound (SMILES): Cc1cccc2c(Nc3ccnc(Nc4ccc(N5CCOCC5)c(Cl)c4)n3)cnnc12
InChIKey: XZKKWVDSWHRDLB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of Alexa Fluor labeled tracer 178 from ALK5 (unknown origin) using anti-GST antibody incubated for 60 mins by TR-FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 447.93, ALogP 4.71, HBA 8, HBD 2, PSA 88.09, QED 0.45
Compound (SMILES): Cl.O=C([C@@H]1CCCN(c2cccc(OC3(C(=O)N4CCNCC4)CC3)c2)C1)N(Cc1ccc(-c2cn[nH]c2)cc1)C1CC1
InChIKey: KTIOQNZZDLIHMR-UFTMZEDQSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 568.72, ALogP 3.83, HBA 6, HBD 2, PSA 93.8, QED 0.41
Compound (SMILES): COc1cccc(Cc2sc3c(c2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)CCOC3)c1
InChIKey: HTVXKEMSHVKZOM-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 451.54, ALogP 4.61, HBA 5, HBD 2, PSA 84.86, QED 0.55
Compound (SMILES): CCCCN(CCC1CCCCCC1)Cc1cn(OC(=O)N(C)C)c2ccccc12
InChIKey: YDDBFPXJGMVSMN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 413.61, ALogP 5.71, HBA 4, HBD 0, PSA 37.71, QED 0.49
Compound (SMILES): COc1cccc(CC(=O)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2)c1
InChIKey: FLGRNWVSQKCHDU-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R expressed in human HEK293 cells assessed as inhibition of cAMP level incubated for 30 mins by cAMP-glo assay
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 392.84, ALogP 5.34, HBA 4, HBD 1, PSA 64.36, QED 0.5
Compound (SMILES): Cc1ccc(-n2nc(C(=O)O)cc2O)cc1
InChIKey: APMCXGLYMGIOIQ-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 218.21, ALogP 1.58, HBA 4, HBD 2, PSA 75.35, QED 0.8
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)n(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: RMQLNSGIQUYFMI-WHCFWRGISA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of His-tagged recombinant human Gal-3 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by time resolved fluorescence based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 571.34, ALogP 2.95, HBA 10, HBD 3, PSA 131.34, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: DZZXXJLXJQWTGY-WFXMLNOXSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP-7 (Leu18 to Lys267 residues) using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 658.1, ALogP 1.14, HBA 7, HBD 6, PSA 213.86, QED 0.15
Compound (SMILES): Cc1cc(-c2ccnc(Nc3cnn(C4CN(C)C4)c3)n2)ccc1CN1CCN(CC(C)C)CC1=O
InChIKey: MNRSLKRGIPPDCX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 488.64, ALogP 3.18, HBA 8, HBD 1, PSA 82.42, QED 0.52
Compound (SMILES): O=C(NCc1c(F)cccc1F)c1cnn(Cc2ccc(Cn3ccccc3=O)cc2)c1
InChIKey: QXJUUELMJGFYSL-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 434.45, ALogP 3.35, HBA 5, HBD 1, PSA 68.92, QED 0.49
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: ROWGQEGFUGBKIY-YUAZUINTSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 786.93, ALogP 1.3, HBA 9, HBD 7, PSA 229.49, QED 0.08
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2ccc(-c3cncn3C)cc12
InChIKey: OFSGXEFWDBDHPB-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant full length ATR using GST-cMyc-p53 as substrate incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 424.51, ALogP 4.4, HBA 6, HBD 1, PSA 71.86, QED 0.46
Compound (SMILES): Cn1nccc1-c1ccc2nc(-c3cccc4[nH]ccc34)nc(N3CC4CCC(C3)O4)c2c1
InChIKey: QGABLSCWYDBZLR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant full length ATR using GST-cMyc-p53 as substrate incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 436.52, ALogP 4.55, HBA 6, HBD 1, PSA 71.86, QED 0.45
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1cc2c(cn1)cc(-c1c(Cl)c(OC)cc(OC)c1Cl)c(=O)n2CC(F)(F)F
InChIKey: LUSSWABATBMWDC-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 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 607.42, ALogP 7.13, HBA 7, HBD 2, PSA 94.48, QED 0.21
Compound (SMILES): CCCc1cc(C)n(C)c(=O)c1CN(C)C(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1CNN2C(C)C
InChIKey: XYRKMWHZEQVMBY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 599.82, ALogP 4.74, HBA 8, HBD 1, PSA 76.95, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(NC)nc(Nc3cc(C(C)(C)C)[nH]n3)n2)c1
InChIKey: OPJVDVBBEFQKJW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 98.28 nM (pChEMBL 7.010000228881836)
Descriptors: MW 421.51, ALogP 3.41, HBA 8, HBD 5, PSA 132.54, QED 0.35
Compound (SMILES): C=CC(=O)N[C@H]1CCCC[C@H]1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: RJGCYKPVGXIOBM-CAYVGHNUSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown orgin) (445 to 753 residues) expressed in Rosetta (NEB) cells using Tyr 04 peptide as substrate incubated for 1 hr in presence of 150 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.39, ALogP 5.43, HBA 5, HBD 3, PSA 91.93, QED 0.4
Compound (SMILES): CCCCCCCCC[C@@]1(CO)NC[C@H](O)[C@H]1O
InChIKey: QUUYIUNMVCBKPD-MJBXVCDLSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase assessed as release of D-glucose using maltose as substrate by colorimetric analysis
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 259.39, ALogP 1.18, HBA 4, HBD 4, PSA 72.72, QED 0.47
Compound (SMILES): CCc1ccc2c(c1)nc(NCc1ccco1)n2Cc1ccc(OC)cc1
InChIKey: QYLNCXUTHZKNPJ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 channel expressed in HEK293 cells assessed as inhibition of EA-evoked Calcium influx by measuring reduction in intracellular Ca2+ level and measured upto 360 sec by Fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 361.45, ALogP 4.86, HBA 5, HBD 1, PSA 52.22, QED 0.51
Compound (SMILES): Cc1ccc(-c2cc(C#N)cc(Oc3c(C(F)(F)F)ccn(Cc4n[nH]c(=O)n4C)c3=O)c2)cc1
InChIKey: BQUHNJCHJGDHQN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 481.43, ALogP 3.98, HBA 7, HBD 1, PSA 105.7, QED 0.46
Compound (SMILES): CC(C)C1C(=O)N(C)c2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2N1C
InChIKey: PKOVBJPNKDQULA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant full length N-terminal GST -tagged human MST1 expressed in baculovirus infected Sf9 insect cells using KKSRGDYMTMQIG as substrate incubated for 1 hr in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 390.47, ALogP 1.3, HBA 7, HBD 2, PSA 121.52, QED 0.81
Compound (SMILES): Cc1[nH]c(-c2csc(NC(=N)N)n2)c2c1C(=O)CCC2
InChIKey: KCVACUMTAXEALK-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 289.36, ALogP 2.27, HBA 4, HBD 4, PSA 107.65, QED 0.5
Compound (SMILES): Cc1cc(NC(=O)COc2ccc(Br)cc2Br)n(C2CCS(=O)(=O)C2)n1
InChIKey: VKBCGDYOAUEBLJ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 507.2, ALogP 3.09, HBA 6, HBD 1, PSA 90.29, QED 0.67
Compound (SMILES): CC(C)Cn1cc(COc2ccccc2C=O)nn1
InChIKey: OMFRATIVZVUATC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 2 mins by spectrophotometry
Measurement: IC50 = 21140 nM (pChEMBL 4.670000076293945)
Descriptors: MW 259.31, ALogP 2.33, HBA 5, HBD 0, PSA 57.01, QED 0.75
Compound (SMILES): COc1ccc(-c2c(-c3nc4cc(N5CCN(C)CC5)ccc4[nH]3)[nH]c(C)c2C(C)=O)cc1
InChIKey: LRAZLDKRAYCTLI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant his tagged BRD4 BD1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 443.55, ALogP 4.5, HBA 5, HBD 2, PSA 77.25, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccccc1CNc1cc(Br)cc2cn[nH]c12
InChIKey: KBWBIFCXKBEJAW-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal hexa-histidine tagged human TDO (19 to 388 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.17, ALogP 3.85, HBA 4, HBD 2, PSA 83.85, QED 0.55
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CC(F)(F)CC[C@H]2c2nn(-c3ccc(F)cc3)cc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
InChIKey: WYLCINBRBKLLTK-JWQCQUIFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized-rabbit Cathepsin K
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 597.66, ALogP 4.6, HBA 7, HBD 1, PSA 108.09, QED 0.45
Compound (SMILES): O=C1CN(c2cc(=O)[nH]cn2)CCN1Cc1ccccc1C(F)(F)F
InChIKey: LLCLIUROAOCSCZ-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 352.32, ALogP 1.64, HBA 4, HBD 1, PSA 69.3, QED 0.91
Compound (SMILES): CCCNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@]2(C(=O)NC)C[C@H]12
InChIKey: CPDWVNNYXONUCC-SESLHZFHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human adenosine A3 receptor
Measurement: Ki >= 99 nM (pChEMBL 7.004000186920166)
Descriptors: MW 486.99, ALogP 1.79, HBA 9, HBD 4, PSA 125.19, QED 0.41
Compound (SMILES): N=C1N[C@H]2[C@H](CO)NC(=N)N3C[C@H](NC(=O)c4ccccc4C(F)(F)F)C(O)(O)[C@]23N1
InChIKey: PIGHRURPFWHXDQ-VEABSNGSSA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 443.39, ALogP -2.11, HBA 6, HBD 9, PSA 176.82, QED 0.24
Compound (SMILES): CCNC(=O)C1=CC2C(c3cc(S(=O)(=O)CC)ccc3Oc3c(C)cc(F)cc3C)=CN(C)C(=O)C2N1
InChIKey: PHYIZKVHYXNHDW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4-BD1 (unknown origin)
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 527.62, ALogP 3.45, HBA 6, HBD 2, PSA 104.81, QED 0.57
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(NC3CCCCC3)cc21
InChIKey: MOMCHYGXXYBDCD-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of FOXO-1 in human HepG2 cells incubated for 20 hrs by Renilla luciferase reporter gene assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 347.39, ALogP 3.19, HBA 5, HBD 3, PSA 97.35, QED 0.74
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
InChIKey: RKAOARSPWSCJAH-ZGFBMJKBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-HS665 from KOR in guinea pig brain membranes
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 598.72, ALogP 0.33, HBA 6, HBD 8, PSA 218.31, QED 0.07
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OCC4(F)F)n2)ccc1N(C)CCN(C)C
InChIKey: TXDDTUVDXDRFAO-NRSPTQNISA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST tagged recombinant human JAK3 expressed in baculovirus infection system by FRET assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 538.98, ALogP 3.18, HBA 9, HBD 2, PSA 101.08, QED 0.44
Compound (SMILES): FC(F)(F)c1ccc(-c2noc(CN3CCC[C@@H](CN4CCOCC4)C3)n2)cc1
InChIKey: VFQGZIAZHIRPPQ-HNNXBMFYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Positive allosteric modulator activity at human GLP-1R expressed in HEK293 cells assessed as activation of calcium flux
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 410.44, ALogP 3.3, HBA 6, HBD 0, PSA 54.63, QED 0.75
Compound (SMILES): OC[C@H]1O[C@@H](OCc2cn([C@H]3[C@H](O)[C@@H](O)[C@H](n4cc(-c5ccc(-c6cn([C@@H]7O[C@H](CO)[C@@H](n8cc(CO[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)nn8)[C@H](O)[C@H]7O)nn6)cc5)nn4)O[C@@H]3CO)nn2)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: QEHMJIYXPCFZDY-GECSAQOPSA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1022.94
Compound (SMILES): O=c1[nH]c2ccccc2n1CCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: IPBSBUQDPNMEBC-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 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 412.54, ALogP 3.74, HBA 4, HBD 1, PSA 44.27, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)[C@]23ON=C(c4cccnc4)[C@H]2[C@@H]2CC[C@H]3C2)cc1
InChIKey: QTQGVRORJQFHEJ-HRWHDRTOSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 6221 nM (pChEMBL 5.210000038146973)
Descriptors: MW 347.42, ALogP 3.55, HBA 4, HBD 1, PSA 63.58, QED 0.92
Compound (SMILES): C=CC(=O)N1CCC(CNc2ncnc3[nH]cc(C(=O)N4CC(Oc5cccc(C)c5)C4)c23)CC1
InChIKey: UXDDDPOOLGYLCN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 474.57, ALogP 3.01, HBA 6, HBD 2, PSA 103.45, QED 0.51
Compound (SMILES): C[C@H](Nc1cc(Cl)cc(Cl)c1)C(=O)N[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIKey: WIEINNJXILOGEE-SWLSCSKDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated 30 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.34, ALogP 3.85, HBA 5, HBD 3, PSA 85.94, QED 0.57
Compound (SMILES): Cc1cc(Nc2ncnc3cc(O)c(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1ccn2ccnc2c1
InChIKey: ZJLGUUXMOOWUTC-HSTAZWAASA-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 535.61, ALogP 5.42, HBA 9, HBD 3, PSA 116.91, QED 0.19
Compound (SMILES): Cc1nc2cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)cc3c2n1[C@@H]1CCCN(C)C1
InChIKey: YFEGRGXPXAYBGQ-MRXNPFEDSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Kinase/Tyr 6 peptide as substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 441.36, ALogP 5.84, HBA 5, HBD 1, PSA 54.18, QED 0.42
Compound (SMILES): CC(C)[C@H](N)C(=O)NC[C@@H]1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O
InChIKey: QOQBHFRGNKZXKZ-JUFZMCDQSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human ARG1 expressed in Escherichia coli using L-arginine hydrochloride as substrate incubated for 1 hr by colorimetric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 343.23
Compound (SMILES): CCCC[Si](C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(CO)cc1-2
InChIKey: HHQQLOULHKYQJV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 2.79 nM (pChEMBL 8.550000190734863)
Descriptors: MW 370.57
Compound (SMILES): Cc1cc(-c2ccc(F)cc2)ccc1Oc1c(C(F)(F)F)ccn(Cc2n[nH]c(=O)n2C)c1=O
InChIKey: XKQGFTHZOBDJEM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 474.41, ALogP 4.24, HBA 6, HBD 1, PSA 81.91, QED 0.44
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc(CN3C[C@H](O)C[C@]34CCN(C3CCCCC3)C4=O)cc2)cn1
InChIKey: SIOYJYFXUPBBKL-YWEHKCAJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using 3H-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 476.62, ALogP 3.32, HBA 5, HBD 1, PSA 76.98, QED 0.72
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1cccc([N+](=O)[O-])c1)C(C)C)C(=O)OCC
InChIKey: CCLWYLXIFKFKRH-XSIWJGCBSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human human NOD2 expressed in HEK-Blue NOD2 reporter cells by colorimetry based SEAP assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 534.57, ALogP 1.26, HBA 9, HBD 3, PSA 183.04, QED 0.13
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CSCC(=O)CSC[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N1)[C@@H](C)O)C(=O)N[C@H]1CSCC(=O)CSC[C@H](C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: DWKJZYAARXGSRZ-IXZCPJKLSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of biotinylated human FXIa assessed as inhibition of p-nitroaniline release using Pyr-Pro-Arg-pNA as substrate measured for 20 mins
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 2158.52
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CCCCC3CO)cc2)c1
InChIKey: CJRNDVUBKTXJBG-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SPHK2 (unknown origin) using sphingosine-fluorescein as substrate incubated for 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.64, ALogP 4.89, HBA 5, HBD 1, PSA 66.84, QED 0.47
Compound (SMILES): Cc1cc(Oc2ccc(Cn3nc4ccc(Cl)cc4c3C(=O)NS(=O)(=O)c3ccc([N+](=O)[O-])c(NCc4ccn(C)n4)c3)cc2)cc(C)c1Cl
InChIKey: FKNJZFOOBQMIPB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of MCL-1 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 734.62, ALogP 7.17, HBA 11, HBD 2, PSA 163.28, QED 0.1
Compound (SMILES): COc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(Nc3ccc(N(C)C)cc3)n2)c1Cl
InChIKey: UHSSCCISGNEPIV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild-type FGFR3 (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 512.4, ALogP 5.81, HBA 9, HBD 2, PSA 97.32, QED 0.3
Compound (SMILES): Cn1cnc(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)c(F)c3F)c2=O)n1
InChIKey: KSBJTEAOFRKHIW-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 = 10 nM (pChEMBL 8)
Descriptors: MW 549.88, ALogP 2.47, HBA 11, HBD 1, PSA 117.45, QED 0.2
Compound (SMILES): Cc1ccc(-c2nc(N)nc3ccccc23)cc1
InChIKey: OLLUETSUNFSDTO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 1 hr by microplate beta scintillation counting based radioligand inhibition assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 235.29, ALogP 3.19, HBA 3, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): CCCCCCN1CCN(CCC(=O)Nc2nc3c(C)cccc3s2)CC1
InChIKey: OMCHHLIXQNKLTG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChe using acetylthiocholine iodide as substrate incubated for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 388.58, ALogP 4.13, HBA 5, HBD 1, PSA 48.47, QED 0.66
Compound (SMILES): N#Cc1ccc(-n2cc(-c3ccccc3)c(CNC(=O)c3ccc(F)cc3)n2)cc1C(F)(F)F
InChIKey: LHSXMQFPLZOPAI-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 464.42, ALogP 5.5, HBA 4, HBD 1, PSA 70.71, QED 0.4
Compound (SMILES): FC(F)(F)Oc1cccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: FNTJYGUEEBOGIQ-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 494.52, ALogP 5.39, HBA 5, HBD 2, PSA 84.41, QED 0.27
Compound (SMILES): c1ccc(C(c2ccccc2)N2CCN(CCCCn3cncn3)CC2)cc1
InChIKey: SMRZRKQKIZLRQY-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 375.52, ALogP 3.47, HBA 5, HBD 0, PSA 37.19, QED 0.57
Compound (SMILES): COc1ccc(-c2cc(=O)cc(-c3ccc(OC)cc3)o2)cc1
InChIKey: LECSSHUYKZKQDD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR tyrosine kinase (unknown origin)
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 308.33, ALogP 3.99, HBA 4, HBD 0, PSA 48.67, QED 0.73
Compound (SMILES): O=C(NO)c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: YUDJFSRXZHYHCF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 expressed in human HEK-293T cells using fluorescent peptide Ac-KGLGK(Ac)-MCA as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by fluorogenic assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 325.41, ALogP 2.12, HBA 4, HBD 2, PSA 55.81, QED 0.65
Compound (SMILES): CN(c1cnccc1SCc1cccc(C(=O)[O-])c1)c1ccc(C#N)c2ccccc12.[Na+]
InChIKey: YFUWTGGOSBFUOV-UHFFFAOYSA-M
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)-mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 425.51, ALogP 5.86, HBA 5, HBD 1, PSA 77.22, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)N2CCC(N3C(=O)[C@H](c4ccccc4)[C@H]3c3ccccc3)CC2)cc1)NO
InChIKey: XWNGMIVOAUXTAC-IFNJAHOJSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in Sf9 cells using ZMAL (Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence plate reader analysis
Measurement: IC50 = 168.4 nM (pChEMBL 6.769999980926514)
Descriptors: MW 495.58, ALogP 4.18, HBA 4, HBD 2, PSA 89.95, QED 0.23
Compound (SMILES): CC1(C)CCc2c(sc(NC(=O)c3cccc(OCCOCCOCCO)c3)c2C(=O)N/N=C/c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIKey: CXRMYUPSXYZQSC-SAEPALGJSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b expressed in KJMGER8 cells assessed as reduction in H2[33P]O4 uptake incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 682.16, ALogP 6.36, HBA 8, HBD 3, PSA 118.48, QED 0.1
Compound (SMILES): CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C4CC4)c3)c2F)c2cc(OC(=O)N(C)C)ccn12
InChIKey: UMURGYUDULFAPH-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His6-tagged human CBP bromodomain (1081 to 1197 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by HTRF assay
Measurement: IC50 = 21.32 nM (pChEMBL 7.670000076293945)
Descriptors: MW 519.53, ALogP 4.28, HBA 8, HBD 2, PSA 118.17, QED 0.35
Compound (SMILES): C[C@@H](C(=O)Nc1ccc(OC2CCN(C(=O)CCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: PLYOHMQINGIYDN-MXPGEODHSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to IDO1 (unknown origin) assessed as dissociation constant by bio-layer interferometry assay
Measurement: Kd = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 891.01, ALogP 6.23, HBA 11, HBD 3, PSA 185.57, QED 0.08
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3cccnc3n2CC(=O)Nc2ccc(Cl)cc2)CC1
InChIKey: HMLILOJMZFYFNN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human fXa assessed as inhibition constant using Cbz-D-Arg-Gly-L-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by spectrofluorometric method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 453.97, ALogP 3.93, HBA 5, HBD 2, PSA 79.26, QED 0.59
Compound (SMILES): Cc1cc(N)nc(C#CCN2CC(F)(F)C2)c1
InChIKey: OJUWVNWEQOIPOJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS using L-arginine as substrate assessed as reduction in NO production in the presence of NADPH by NO-hemoglobin capture assay
Measurement: Ki = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 237.25, ALogP 1.27, HBA 3, HBD 1, PSA 42.15, QED 0.75
Compound (SMILES): COC(=O)[C@@]12C(=O)[C@](C)(O)C(=O)[C@@H](C(C)=C1C)C1[C@]2(C)C[C@@H]2OC(=O)[C@]13CC[C@H](OC(C)=O)C(C)(C)[C@@H]23
InChIKey: NKJCLWNIOFTRBB-RPYMSGKASA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of recombinant human SHP1 expressed in Escherichia coli using pnitrophenyl phosphate as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by absorbance based assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 516.59, ALogP 2.32, HBA 9, HBD 1, PSA 133.27, QED 0.25
Compound (SMILES): CCCCCCc1cn(C[C@H](NC(=O)[C@@H](C)c2ccccc2)c2ccc(OCC3CCC3)cc2)nn1
InChIKey: VSXFNPKZHGOVPP-IADCTJSHSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 912 nM (pChEMBL 6.039999961853027)
Descriptors: MW 488.68, ALogP 6.24, HBA 5, HBD 1, PSA 69.04, QED 0.27
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)c2)cn1
InChIKey: PYIZPPLCBSHXDH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: A0A0G2K344
Assay: Inhibition of PI3Kalpha in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 409.41, ALogP 2.42, HBA 7, HBD 1, PSA 76.74, QED 0.83
Compound (SMILES): COc1cccc(CC(=O)N(C)[C@H]2CCCc3ccc(NS(=O)(=O)c4cc(-c5cccc(C(=O)N(C)C)c5)ccc4OC)cc32)c1
InChIKey: XONYJYAZEWRESR-YTTGMZPUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at OX1R (unknown origin)
Measurement: EC50 = 1244 nM (pChEMBL 5.909999847412109)
Descriptors: MW 641.79, ALogP 5.95, HBA 6, HBD 1, PSA 105.25, QED 0.23
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccccc3)nc3[nH]ncc23)n[nH]1
InChIKey: QYIWKSPUXGEQAW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of recombinant human PLK4 incubated for 60 mins by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 306.33, ALogP 2.87, HBA 6, HBD 4, PSA 107.2, QED 0.46
Compound (SMILES): Cc1ccc2nc(P(=O)(O)O)c(P(=O)(O)O)nc2c1
InChIKey: WZSOXIIYRFNFIF-UHFFFAOYSA-N
Target: Collagenase ColQ1 (SINGLE PROTEIN), Bacillus cereus
UniProt: B9J3S4
Assay: Inhibition of Bacillus cereus collagenase unit of N-terminal His6-tagged ColQ1 expressed in Escherichia coli NiCo21(DE3) cells incubated for 144 seconds by FRET based assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 304.14, ALogP -0.46, HBA 4, HBD 4, PSA 140.84, QED 0.55
Compound (SMILES): FC(F)(F)c1nccc(N[C@H]2CC[C@@H](Nc3ccc4ncc(Cl)n4n3)CC2)n1
InChIKey: GTOXRTAZAXWFLF-PHIMTYICSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT1 assessed as cleavage of substrate using fluorescent labeled Ac-LRSR-Rh110 peptide as substrate incubated for 30 mins followed by substrate addition and measured after 3 to 4 hrs by FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 411.82, ALogP 4.03, HBA 7, HBD 2, PSA 80.03, QED 0.67
Compound (SMILES): CCC(CC)N(CCN(C)C(=O)CCC(=O)O)Cc1cccc(C(=O)Nc2sc3c(c2C(=O)c2cnn(-c4ccc(Cl)c(C(F)(F)F)c4)c2)CCC(C)(C)C3)c1
InChIKey: IHCQIEZWVTZYDU-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 814.37, ALogP 8.92, HBA 8, HBD 2, PSA 124.84, QED 0.11
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)c1
InChIKey: PTWUZWMURWRZQX-OOQSSMQOSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of Pseudomonas aeruginosa PAO1 LecB expressed in Escherichia coli BL21 incubated for 24 hrs by fluorescence polarization based competitive binding analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 281.31, ALogP -0.45, HBA 5, HBD 4, PSA 99.02, QED 0.59
Compound (SMILES): CCCCC(=O)Oc1ccc2c(c1)CNC(C(C)C)C(=O)N2CCc1ccc(C)cc1
InChIKey: RVLUARZXTCHTGG-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 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 422.57, ALogP 4.79, HBA 4, HBD 1, PSA 58.64, QED 0.49
Compound (SMILES): Cn1cncc1C#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CC3
InChIKey: MVGXKKGABQCPAD-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of human GST tagged PIKFYVE (1493 to end residues) expressed in baculovirus-infected Sf9 cells using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 340.39, ALogP 2.44, HBA 5, HBD 2, PSA 85.41, QED 0.48
Compound (SMILES): CCn1nc(C)cc1C(=O)NCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21
InChIKey: HOQKJVIOYBACFZ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human wild-type THP1-Dual cells co-expressing ISRE reporter assessed as IRF-mediated immune response incubated for 24 hrs by QUANTI Luc based microplate reader method
Measurement: EC50 = 39130 nM (pChEMBL 4.409999847412109)
Descriptors: MW 505.58, ALogP 2.26, HBA 9, HBD 3, PSA 154.75, QED 0.28
Compound (SMILES): Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1CN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PLBYMBRPNYRBIZ-RGGOSWGQSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant full-length DNMT1 expressed in Sf9 cells assessed as inhibition of methylated dI-dC formation using poly dI-dC and [Me-3H]SAM as substrate incubated for 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 606.6, ALogP -3.89, HBA 18, HBD 8, PSA 296.47, QED 0.1
Compound (SMILES): Cc1ccc(NC(=S)NC[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1
InChIKey: PXOFZLBJKHLLEW-BTXBGFNFSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of Pseudomonas aeruginosa PAO1 LecB expressed in Escherichia coli BL21 incubated for 24 hrs by fluorescence polarization based competitive binding analysis
Measurement: IC50 = 7387 nM (pChEMBL 5.130000114440918)
Descriptors: MW 326.42, ALogP 0.15, HBA 5, HBD 5, PSA 93.98, QED 0.5
Compound (SMILES): COc1cccc(CNCc2c(C(=O)O)n(Cc3ccccc3)c3cc(C(C)C)ccc23)c1
InChIKey: OXXQPGWECWUPTQ-UHFFFAOYSA-N
Target: 14-3-3 protein eta (SINGLE PROTEIN), Homo sapiens
UniProt: Q04917
Assay: Binding affinity to 14-3-3 eta (unknown origin) assessed as dissociation constant by biolayer interferometry assay
Measurement: Kd = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 442.56, ALogP 5.81, HBA 4, HBD 2, PSA 63.49, QED 0.34
Compound (SMILES): Cc1cc2cccc(NC(=O)c3ccccc3NS(=O)(=O)C3CC3)c2o1
InChIKey: SGCIORRNJLTRBG-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Positive allosteric modulator activity at human MRGPRX1 expressed in HEK293 cells in presence of BAM8-22 by Fluo4-dye based FLIPR assay
Measurement: EC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 370.43, ALogP 3.9, HBA 4, HBD 2, PSA 88.41, QED 0.71
Compound (SMILES): O=c1[nH][nH]c(=O)c2cc(OCC3CCCC3)ccc12
InChIKey: KIMPACVVSQUMHL-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP-10 using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 260.29, ALogP 1.79, HBA 3, HBD 2, PSA 74.95, QED 0.88
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1ncc(C)c(OC)c1C
InChIKey: GQIPLMKRGZCNHM-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 501.59, ALogP 3.24, HBA 8, HBD 1, PSA 100.27, QED 0.36
Compound (SMILES): COc1cc(C(=O)NCc2ccc(CNC(=O)c3ccc(-c4ccc(N5CCN(C)CC5)c(NC(=O)c5c[nH]c(=O)cc5C(F)(F)F)c4)cc3)cc2)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIKey: AGGHHLIITFMNSV-CYFXLULWSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-(4'-((17-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-5l4,6l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)-15-oxo-4,7,10-trioxa-14-azaheptadecyl)carbamoyl)-4-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-3-yl)-6-hydroxy-4-(trifluoromethyl)nicotinamide tracer from N-/C-terminal NanoLuc-fused full-length WDR5 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1217.14
Compound (SMILES): CCn1c(=O)c2[nH]c(SSc3nc4c([nH]3)c(=O)n(CC)c(=O)n4CC)nc2n(CC)c1=O
InChIKey: IMFVZYLIKDQVRH-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 478.56, ALogP 0.96, HBA 12, HBD 2, PSA 145.36, QED 0.37
Compound (SMILES): CCN(C(=O)[C@@H]1C[C@H](O)CN1c1nc(C)cc(C(F)(F)F)c1C#N)c1cccc(C)c1
InChIKey: OIXXBOOOTXYVCU-LPHOPBHVSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of recombinant human full length DNA polymerase theta using DNA substrate measured after 1 hrs in presence of dNTPs by plate reader assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 432.45, ALogP 3.58, HBA 5, HBD 1, PSA 80.46, QED 0.8
Compound (SMILES): N[C@@H]1CO[C@@H]2CC[C@@H](B(O)O)N2C1=O
InChIKey: KPESMECSPSOZCA-NGJCXOISSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin)
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 200
Compound (SMILES): C#CCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1
InChIKey: JIQRSOXWOSCNGR-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant full length LIMK1 (330 to 637 residues) (unknown origin) expressed in HEK293T cells incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 438.94, ALogP 4.42, HBA 3, HBD 1, PSA 66.48, QED 0.56
Compound (SMILES): CCCCCC/C=C\CCCCCCCc1cccc(OC(C)(C)C(=O)OCC)c1
InChIKey: AHZAMYALIFSBPS-QXMHVHEDSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 cells by luciferase/beta-galactosidase reporter gene assay
Measurement: EC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 416.65, ALogP 7.82, HBA 3, HBD 0, PSA 35.53, QED 0.15
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1ccc(-c2ccc(OS(N)(=O)=O)cc2)o1
InChIKey: RKDAZICAFJLMQY-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 386.43, ALogP 3.11, HBA 5, HBD 1, PSA 102.84, QED 0.73
Compound (SMILES): CN1CC[C@@H](c2c(O)cc(O)c3c2OC(C2CCCCC2)CC3=O)[C@@H](O)C1
InChIKey: YCMFMYPJKLTEBF-GTDUKUAFSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 375.47, ALogP 2.79, HBA 6, HBD 3, PSA 90.23, QED 0.74
Compound (SMILES): O=C(c1ccco1)N(Cc1ccc(Cl)cc1)C1CCN(CCc2ccccc2)CC1
InChIKey: JXHAOESPARTMAL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes by microbeta scintillation counting method
Measurement: Ki = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 422.96, ALogP 5.28, HBA 3, HBD 0, PSA 36.69, QED 0.52
Compound (SMILES): Cc1c(Cl)cccc1Oc1ccccc1C(=O)NCc1ccc(O)cc1
InChIKey: HNHNUXXEGKCITF-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of human COX-2 assessed as by fluorescence based microplate reader assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 367.83, ALogP 5.08, HBA 3, HBD 2, PSA 58.56, QED 0.66
Compound (SMILES): O=C(NO)c1ccc(CN(C2CC2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1
InChIKey: HYEWQOQZANKATO-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full length human HDAC3 expressed in insect Sf9 cells by EMSA analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.37, ALogP 2.72, HBA 4, HBD 2, PSA 86.71, QED 0.25
Compound (SMILES): CC(C)(C#N)C(=O)N1CC2(CCC(c3cccc4nc(NC(=O)C5CC5)nn34)CC2)C1
InChIKey: KPBHPWFZPIPDGP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using MGEEPLYWSFPAKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 420.52, ALogP 3.11, HBA 6, HBD 1, PSA 103.39, QED 0.82
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(N)cc1)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
InChIKey: ZPUIQEIUUXQUKF-HMUQULLPSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2 (unknown origin) by ITC
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1456.67