lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(c1cn(-c2cccc(C(=O)OC)c2)nn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: YIUSHHRBVAUOPR-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using Boc-Glu(OBzl)-Ala-Arg-AMC assessed as AMC release preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate fluorescence reader analysis
Measurement: IC50 = 1596 nM (pChEMBL 5.800000190734863)
Descriptors: MW 580.43, ALogP 4.78, HBA 11, HBD 0, PSA 118.95, QED 0.24
Compound (SMILES): CCc1nc2c(C)cc(-c3ccc(CN(CCO)CCO)cc3)cn2c1NC(=O)NCc1ccc(Cl)cc1
InChIKey: CPMZHYBVGSGTGP-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin)
Measurement: IC50 = 3.98 nM (pChEMBL 8.399999618530273)
Descriptors: MW 536.08, ALogP 4.63, HBA 6, HBD 4, PSA 102.13, QED 0.22
Compound (SMILES): Cc1cncn1CCCNc1ccccc1-c1ccccc1F
InChIKey: YJGPWHNPEPPFLK-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 309.39, ALogP 4.5, HBA 3, HBD 1, PSA 29.85, QED 0.68
Compound (SMILES): Cc1cccc(-c2csc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5Cl)CC4)cc3)n2)c1
InChIKey: UXYCPSSIUWAEBF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH using OMP as substrate by microplate reader analysis
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 552.12, ALogP 6.48, HBA 5, HBD 1, PSA 79.37, QED 0.3
Compound (SMILES): O=[N+]([O-])c1cnc(Cl)nc1NC1CCC(F)(F)C1
InChIKey: QMZVMPOQDAJNNJ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 extracted from Escherichia coli BL21 (DE3) cells using TAMRA labelled Bth-(D-Thr(PO3H2))-Pip-Nal-NH2 peptide probe as substrate by fluorescence polarization assay
Measurement: IC50 = 21530 nM (pChEMBL 4.670000076293945)
Descriptors: MW 278.65, ALogP 2.64, HBA 5, HBD 1, PSA 80.95, QED 0.52
Compound (SMILES): C=CS(=O)(=O)Nc1ccccc1-c1ccc(C(=O)N2CCC(Cn3cnc4c(cnn4C)c3=O)C(O)C2)cc1
InChIKey: VBWTXVZTUDMAIC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Binding affinity to N-terminal His-tagged USP7 catalytic domain (208 to 560 residues) (unknonw origin) extracted from Escherichia coli Rosetta2 cells assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 548.63, ALogP 2.21, HBA 9, HBD 2, PSA 139.42, QED 0.36
Compound (SMILES): CC1C/C(=C\c2ccc(-c3cccc(Cl)c3)o2)c2nc3ccccc3c(C(=O)O)c2C1
InChIKey: LXVAVDVTMMRORW-SAPNQHFASA-N
Target: Signal peptidase I (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00803
Assay: Binding affinity to recombinant 6His-tagged Escherichia coli LepB (77 to 324 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by MST analysis
Measurement: Kd = 42100 nM (pChEMBL 4.380000114440918)
Descriptors: MW 429.9, ALogP 6.97, HBA 3, HBD 1, PSA 63.33, QED 0.38
Compound (SMILES): C[C@H]1CC[C@H](c2ccc3scnc3c2)N(C(=O)C(=O)Nc2cnc(N)c3c2CO[C@H]3C)C1
InChIKey: REIKVGPHIVYGEE-ZJNRKIDTSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 451.55, ALogP 3.8, HBA 7, HBD 2, PSA 110.44, QED 0.57
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3S(C)(=O)=O)c3c(C#N)c[nH]c3n1)CC(N)CC2
InChIKey: ZWZHPDOBWBCCFQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using MBP as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 629.6 nM (pChEMBL 6.199999809265137)
Descriptors: MW 503.59, ALogP 3.54, HBA 9, HBD 4, PSA 158.81, QED 0.31
Compound (SMILES): C=CC(=O)Nc1ccccc1-c1ccc2nc(CC(=O)Nc3cc(C4CC4)[nH]n3)cn2n1
InChIKey: UNJVTQDFGPUODD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) using GSRTPMY-NH2 as substrate in presence of ATP by ADP-glo assay
Measurement: IC50 = 107.7 nM (pChEMBL 6.96999979019165)
Descriptors: MW 427.47, ALogP 3.3, HBA 6, HBD 3, PSA 117.07, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H](CO)Cc2cc(I)c(Oc3ccc(O)cc3)c(I)c2)cc1
InChIKey: LWMQDQQVNSOABF-HNNXBMFYSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of N-terminal 6His-tagged recombinant PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence based analysis
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 681.29, ALogP 4.28, HBA 6, HBD 3, PSA 105.09, QED 0.29
Compound (SMILES): Cc1nc(C(=O)N2CCOCC2)c(C(=O)Nc2ccc(Cl)cc2)[nH]1
InChIKey: XNFAEOQTWWARBK-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 using Dabcyl-KTSAVLQSGFRKM{Glu(Edans)} as substrate preincubated for 10 mins followed by substrate addition and measured at 60 secs interval for 30 mins by fluorogenic assay
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 348.79, ALogP 2.1, HBA 4, HBD 2, PSA 87.32, QED 0.89
Compound (SMILES): Cc1nnn(C)c1-c1ccc2c3nnc(NCCO)nc3n(C(c3ccccn3)C3CCOCC3)c2c1
InChIKey: AIGAULFIKLAZAY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by FRET assay
Measurement: IC50 = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 499.58, ALogP 2.9, HBA 11, HBD 2, PSA 128.69, QED 0.35
Compound (SMILES): Cc1ccc(CNc2ccc3c(C(F)(F)F)cc(=O)oc3c2)cc1F
InChIKey: ZMZNBAYNWCWVJE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 351.3, ALogP 4.87, HBA 3, HBD 1, PSA 42.24, QED 0.54
Compound (SMILES): CN1CCC(Nc2cc[nH]c(=O)c2-c2nc3ccccc3[nH]2)CC1
InChIKey: HOTVDSPPHFKLET-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of AMPKalpha (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.4, ALogP 2.42, HBA 4, HBD 3, PSA 76.81, QED 0.69
Compound (SMILES): CCC(=O)Nc1ccc(-c2ccccc2N(Cc2cc(Cl)ccc2OCC(C)(F)F)C(=O)Cc2ccsc2)cc1
InChIKey: AVEGEOJVALDXKJ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in mouse JJ74.A1 cells assessed as reduction in LPS/ATP-induced IL-1 beta release pretreated with LPS for 4.5 hrs followed by compound addition for 30 mins prior to ATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 583.1, ALogP 8.23, HBA 4, HBD 1, PSA 58.64, QED 0.19
Compound (SMILES): N/C(=N\O)c1cccc(NC(=O)Nc2cccc(O)c2)c1
InChIKey: BICHYYONOBUEBZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 14510 nM (pChEMBL 4.840000152587891)
Descriptors: MW 286.29, ALogP 2.13, HBA 4, HBD 5, PSA 119.97, QED 0.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: GBARFRSVDVGIHD-XNXWNNBQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-TSAVLWSGFRICMK-Edans as substrate preincubated for 10 mins by microplate reader analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1131.37
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c2c3c(c(C)cnc31)CCNC2=O
InChIKey: DYADFKZHGQGVKB-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin) by TR-FRET analysis
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 336.4, ALogP 2.52, HBA 5, HBD 3, PSA 93.17, QED 0.64
Compound (SMILES): COc1cn(C(Cc2ccccc2)c2cn(-c3ccccc3)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(C(F)(F)F)nn1
InChIKey: PKOBENRAPMYTMF-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using Boc-Glu(OBzl)-Ala-Arg-AMC assessed as AMC release preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate fluorescence reader analysis
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 618.02, ALogP 6.19, HBA 9, HBD 0, PSA 92.65, QED 0.2
Compound (SMILES): CCn1cc(C2CC2)c2c([C@@H](O)c3ccc(C(F)(F)F)nc3)n(C)nc2c1=O
InChIKey: JDWVFFXANIFGRE-KRWDZBQOSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 392.38, ALogP 3.13, HBA 6, HBD 1, PSA 72.94, QED 0.74
Compound (SMILES): COc1ccc([C@@H]2CN(C(C)(C)C)C[C@@]2(F)C(=O)N2CCC(c3ccc(C(F)(F)F)cc3N3CCC(C(=O)O)CC3)CC2)cc1
InChIKey: RHEDKGAREDZVRX-UVMMSNCQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as alpha-MSH-induced cAMP production incubated for 30 mins by fluorescence based assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 633.73, ALogP 6.33, HBA 5, HBD 1, PSA 73.32, QED 0.38
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1cccc(S(N)(=O)=O)c1
InChIKey: DTZCOFRQMUYAQU-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 papain-like protease (PLpro) (1564 to 1876 residues) extracted from Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQ/SGFRKME as substrate incubated for 60 mins by FRET assay
Measurement: IC50 = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 354.48, ALogP 3.68, HBA 3, HBD 1, PSA 63.4, QED 0.76
Compound (SMILES): FC(F)(F)c1cccc(Nc2ccccn2)c1
InChIKey: REUSIJSELXIDND-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor in human LNCaP cells expressing ARR2PB-eGFP incubated for 3 days by fluorescence based assay
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 238.21, ALogP 3.84, HBA 2, HBD 1, PSA 24.92, QED 0.86
Compound (SMILES): F[C@H]1CNC[C@@H]1Nc1cccc(-c2cnc3cc(OC(F)(F)F)ccn23)n1
InChIKey: AZIKDQBYCZVPSU-AAEUAGOBSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 381.33, ALogP 3.02, HBA 6, HBD 2, PSA 63.48, QED 0.68
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)[C@@H]1CCC(=O)O1
InChIKey: AWKFMJSRWRFQIH-RUGWSOBISA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 (1 to 590 residues) expressed in Escherichia coli Rosette (DE3) using porcine brain tubulin as substrate incubated for 30 secs followed by [gamma-32P]ATP addition measured after 5 mins by phosphor imaging screen analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 530.56, ALogP 4.4, HBA 5, HBD 4, PSA 129.39, QED 0.28
Compound (SMILES): CCn1c(-c2cc(N3CC4CC(C3)N4C)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H]1C[C@@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
InChIKey: WCGITDLDGCDHDO-XAUKFXTCSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to Avi-tagged Cyclophilin A (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 823.08, ALogP 5.75, HBA 12, HBD 2, PSA 134.16, QED 0.22
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cc3cc(Br)cc(OC)c3oc2=O)cc1
InChIKey: ILDOAFHEGSEOOR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Activation of wild type SHP1 (unknown origin) using DiFUMP as substrate by fluorescence based microplate reader analysis
Measurement: EC50 = 10670 nM (pChEMBL 4.96999979019165)
Descriptors: MW 517.38, ALogP 4.32, HBA 7, HBD 1, PSA 98.08, QED 0.33
Compound (SMILES): Cn1cc2cc(-c3ccc4cc([C@]5(O)C[C@@H](C(F)(F)F)C5)sc4n3)cnc2n1
InChIKey: CDNMZNAPUCCEIR-QGGXVJLZSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human 15-PGDH using PGE2 and beta-NAD+ as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 404.42, ALogP 4.4, HBA 6, HBD 1, PSA 63.83, QED 0.54
Compound (SMILES): CCNC(=O)[C@H]1CCN(C(=O)c2cncc(C3CC3)c2)CCN1Cc1ccc(Br)cc1CC
InChIKey: DQZBWFKQZNYGAH-XMMPIXPASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin) by FRET assay
Measurement: IC50 > 125 nM (pChEMBL 6.9029998779296875)
Descriptors: MW 513.48, ALogP 4.14, HBA 4, HBD 1, PSA 65.54, QED 0.6
Compound (SMILES): Cc1cnc2c(-c3ccnc(C(F)F)c3)ccc(OC[C@@](C)(N)CC(C)C)n12
InChIKey: UDPFVOXZRVCQBJ-NRFANRHFSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AAK1 (unknown origin)
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 388.46, ALogP 4.78, HBA 5, HBD 1, PSA 65.44, QED 0.63
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1nccc(Nc2ccc(Nc3ccc(S(=O)(=O)F)cc3)cc2)n1
InChIKey: PMDWPJOPSUKYLI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 591.67, ALogP 5.04, HBA 10, HBD 3, PSA 128.79, QED 0.23
Compound (SMILES): CC[C@H](C)C(=O)N1Cc2ccc(-c3ccccc3C(=O)O)cc2C1
InChIKey: IVVFKNDXASSVSG-ZDUSSCGKSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 expressed in CHO-K1 cells overexpressing GNA14 assessed as induction of IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: EC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 323.39, ALogP 3.94, HBA 2, HBD 1, PSA 57.61, QED 0.93
Compound (SMILES): O=c1c(-c2ccc3ncnn3c2)nc2ccc(C3CC3)cc2n1-c1ccc(OC(F)F)cc1
InChIKey: HZOQRATUSMDBPI-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine and ATP as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins by kinase-glo max reagent based microplate reader analysis
Measurement: IC50 = 115.4 nM (pChEMBL 6.940000057220459)
Descriptors: MW 445.43, ALogP 4.57, HBA 7, HBD 0, PSA 74.31, QED 0.4
Compound (SMILES): CCn1cc(-n2c(C)c(C(=O)Nc3ccc(C(=O)O)cc3)c3cc(OC)ccc32)cn1
InChIKey: ISNQJDUJEDZUDH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC16:0 as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate analysis
Measurement: IC50 = 562.6 nM (pChEMBL 6.25)
Descriptors: MW 418.45, ALogP 4.11, HBA 6, HBD 2, PSA 98.38, QED 0.49
Compound (SMILES): O=C(CCCCn1c2c(c3ccccc31)CCN(C(=O)c1ccccc1)C2)NO
InChIKey: XSVMDLCTACSSAF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 391.47, ALogP 3.52, HBA 4, HBD 2, PSA 74.57, QED 0.38
Compound (SMILES): Cc1cc(Oc2c(I)cc(C[C@H](N)CO)cc2I)ccc1O
InChIKey: BOSCXZCAKVMRHV-NSHDSACASA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of N-terminal 6His-tagged recombinant PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence based analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 525.12, ALogP 3.56, HBA 4, HBD 3, PSA 75.71, QED 0.52
Compound (SMILES): Cc1ccc(-c2ncc(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6C)c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIKey: FMELYVWIJZZRTG-IAPPQJPRSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 651.79, ALogP 3.86, HBA 10, HBD 1, PSA 126.45, QED 0.3
Compound (SMILES): Nc1c(Cl)cc(C(=O)NC2CCN(CCNC(=O)CCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNC(=O)CCN3CCC(NC(=O)c4cc(Cl)c(N)c5c4OCC5)CC3)CC2)c2c1CCO2
InChIKey: ADDWJVUOOVXBOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at full-length human 5-HT4R stably expressed in HEK293 cells assessed as increase in intracellular cAMP level incubated for 30 mins under dark condition by reporter gene assay
Measurement: EC50 = 5.18 nM (pChEMBL 8.289999961853027)
Descriptors: MW 1136.19
Compound (SMILES): O=C(N[C@@H]1CCCN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: BXRNKOUDNOCTTG-VGOFRKELSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 458.44, ALogP 2.35, HBA 4, HBD 2, PSA 91.4, QED 0.74
Compound (SMILES): CC1=CC[C@]2(c3ccccc3)CC1[C@H](c1ccnc3ccccc13)N2
InChIKey: OYIYHXODNQTLIC-XGELLPRESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed inhibition of epibatidine-induced calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR Calcium-6 assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 326.44, ALogP 5.13, HBA 2, HBD 1, PSA 24.92, QED 0.66
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)Nc1c[nH]c2ccc(F)cc12
InChIKey: GSHIJJRJEDQIAS-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of human STING in human THP-1 Dual cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 327.32, ALogP 3.72, HBA 3, HBD 3, PSA 75.38, QED 0.67
Compound (SMILES): CC(C)[C@@H]1CCCN[C@H]1C(=O)N[C@H](CCc1ccccc1)c1nc(-c2ccc(Cl)cc2)cs1
InChIKey: PGBVRBAJCZVHPL-JBRSBNLGSA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: P03421
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template (5-Bi-UUUGUUCGCGU) incubated for 120 mins in presence of ATP/GTP by SPA primer extension enzymatic assay
Measurement: IC50 > 31800 nM (pChEMBL 4.498000144958496)
Descriptors: MW 482.09, ALogP 6.28, HBA 4, HBD 2, PSA 54.02, QED 0.4
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cc1
InChIKey: WNYWQNRTLCDATJ-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 487.54, ALogP 4.66, HBA 5, HBD 2, PSA 104.81, QED 0.4
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccccc3C(=O)N(C)CCCCCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: QVXSAPVUEYVVMU-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Binding affinity to N-terminal 6Hits-tagged/TEV-fused human wildtype TRAP1 extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Kd = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 830.11, ALogP 11.27, HBA 3, HBD 0, PSA 39.7, QED 0.04
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCOCCn4cc(CN(Cc5ccc(C(=O)NO)cc5)Cc5cccnc5)nn4)c3C2=O)C(=O)N1
InChIKey: SETXXAYIQFCFKP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using FAM-labeled peptide substrate by electrophilic mobility shift assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 681.71, ALogP 1.52, HBA 13, HBD 4, PSA 200.98, QED 0.06
Compound (SMILES): Cc1ccc(NC[C@@H]2CCCCN2C)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: ANSNMWVYTKRPNM-OFNKIYASSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease extracted from Escherichia coli BL21 (DE3) cells measured for 60 mins by FRET based analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 415.58, ALogP 5.54, HBA 3, HBD 2, PSA 44.37, QED 0.56
Compound (SMILES): COc1cn(Cc2cn(-c3ccccc3)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIKey: PMYFVYXJJITSKL-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using Boc-Glu(OBzl)-Ala-Arg-AMC assessed as AMC release preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate fluorescence reader analysis
Measurement: IC50 = 78.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 494.34, ALogP 4.04, HBA 9, HBD 0, PSA 92.65, QED 0.35
Compound (SMILES): CC(C)(C)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(OC4CC4)n3)cs2)c1
InChIKey: RQPCZFPKPWFTEG-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 439.54, ALogP 3.67, HBA 7, HBD 2, PSA 98.14, QED 0.59
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cnn3c(C(F)F)cc(-c4ccc(Cl)cc4)nc23)CC1
InChIKey: VBZKKALJJQCLDL-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 in LPS-stimulated HEK-Blue hTLR4 cells assessed as reduction in SEAP activity incubated for 24 hrs by microplate reader assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.85, ALogP 3.29, HBA 5, HBD 0, PSA 70.81, QED 0.64
Compound (SMILES): CSc1nc(-c2cccc(NC(=O)c3cccc(O)c3CN3Cc4ccccc4C3=O)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIKey: BMNQBLWVHZKQRZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of wildtype EGFR (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 604.69, ALogP 5.93, HBA 7, HBD 4, PSA 140.31, QED 0.16
Compound (SMILES): Cc1ccccc1-c1cc(-c2cnc(C(=O)NCC(=O)O)c(O)c2)on1
InChIKey: HKXJHUULXTZEEU-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to PHD2 (181 to 462 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 4261 nM (pChEMBL 5.369999885559082)
Descriptors: MW 353.33, ALogP 2.23, HBA 6, HBD 3, PSA 125.55, QED 0.64
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1nnc(Sc2ncnc3oc(-c4ccccc4)cc23)s1
InChIKey: IFQKSBORPLLYRU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3-ITD mutant expressed in baculovirus-infected Sf9 cells using AGLT (poly(Ala,Glu,Lys,Tyr)6:2:5:1 hydrobromide) as substrate in presence of ATP and [gamma-33P]ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 525.41, ALogP 6.3, HBA 8, HBD 2, PSA 105.83, QED 0.2
Compound (SMILES): COc1ccc(C(C)=O)c(OC(=O)N(C)Cc2ccccc2)c1
InChIKey: NDAGSDMEZPMZFW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 313.35, ALogP 3.53, HBA 4, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)c2c(N)noc2n1
InChIKey: UQUSTKMFMXXDPW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 427.39, ALogP 5.44, HBA 5, HBD 3, PSA 106.07, QED 0.4
Compound (SMILES): CC1(C)CC(C(=O)OCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(C)(C)N1O
InChIKey: RYYCKEYNOPEMIG-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of TRAP1 (unknown origin) assessed as inhibition of 8-[methyl-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.1(5,9).0(2,17).0(4,15).0(23,27.)0(13,28)]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]octyl-triphenyl-phosphonium binding incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 476.58, ALogP 4.79, HBA 4, HBD 1, PSA 49.77, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1)Nc1nnc(Sc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)s1
InChIKey: YXTXCISOEVFVAD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3-ITD mutant expressed in baculovirus-infected Sf9 cells using AGLT (poly(Ala,Glu,Lys,Tyr)6:2:5:1 hydrobromide) as substrate in presence of ATP and [gamma-33P]ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 522.62, ALogP 7.2, HBA 8, HBD 2, PSA 105.83, QED 0.18
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCCC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(C)=O)C(N)=O)[C@@H](C)O)C(=O)O)C(=O)O)C(=O)O
InChIKey: DJNAEVFHAJPQOU-IENBXFFTSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in human OVCAR-5 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 4389.25
Compound (SMILES): Fc1cccc(-c2ccc3c(Nc4ccc5scnc5c4)ncnc3c2)c1
InChIKey: CDNXEZFWIJBSHZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK2 (1 to 305 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 372.43, ALogP 5.79, HBA 5, HBD 1, PSA 50.7, QED 0.44
Compound (SMILES): CC(=O)N1CCC(COc2cc(F)c3c(=O)[nH]c(CN(C)C4CCOCC4)nc3c2)CC1
InChIKey: VNLZKYLGDBKAFR-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of PARP14 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 54.27 nM (pChEMBL 7.260000228881836)
Descriptors: MW 446.52, ALogP 2.31, HBA 6, HBD 1, PSA 87.76, QED 0.73
Compound (SMILES): O=c1[nH]ccc(N[C@H]2CC[C@@H](O)CC2)c1-c1nc2cc(F)ccc2[nH]1
InChIKey: DCEINLTZMROKPI-TXEJJXNPSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of AMPKalpha (unknown origin)
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 342.37, ALogP 2.77, HBA 4, HBD 4, PSA 93.8, QED 0.59
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@H](N(C)C)c3ccccc32)cc1
InChIKey: WRNXUQJJCIZICJ-DEOSSOPVSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of Vasopressin V2 receptor (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 427.55, ALogP 5.29, HBA 3, HBD 1, PSA 52.65, QED 0.62
Compound (SMILES): OCCOCCNc1cc(-c2ccccc2)nc2c(-c3ccccc3C(F)(F)F)cnn12
InChIKey: MTUPWOSRGSLWGN-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 42250 nM (pChEMBL 4.369999885559082)
Descriptors: MW 442.44, ALogP 4.5, HBA 6, HBD 2, PSA 71.68, QED 0.39
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)N(C)CC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: LMMZVHCGBHXVSN-JLVACBRWSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA assessed as beta-galactosidase activity pretreated with NGF followed by enzyme addition and measured after 180 mins by pathhunter assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 2338.64
Compound (SMILES): Nc1ccc(C(=O)NCC(=O)Nc2nc(C3CC3)cs2)cc1
InChIKey: KRMRQEULCYDCTO-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 8390 nM (pChEMBL 5.079999923706055)
Descriptors: MW 316.39, ALogP 1.97, HBA 5, HBD 3, PSA 97.11, QED 0.73
Compound (SMILES): CCc1cc(C2=CCN(S(=O)(=O)N3CCCCC3)CC2)ccc1N(C)c1cc2c(cn1)ncn2C
InChIKey: GCPMPDFTOZPNDL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866 to 1154 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 494.67, ALogP 4.12, HBA 6, HBD 0, PSA 74.57, QED 0.52
Compound (SMILES): CCc1c(C(=O)Nc2ccc(C(=O)O)cc2)c2cc(OC)ccc2n1-c1ccc(C(C)(C)C)cc1
InChIKey: OUWGLVWYVXYEKA-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate pre-incubated with compound for 20 min followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 347.2 nM (pChEMBL 6.460000038146973)
Descriptors: MW 470.57, ALogP 6.45, HBA 4, HBD 2, PSA 80.56, QED 0.34
Compound (SMILES): c1ccc(CCN(CCc2cccc3[nH]cnc23)CC2CCC2)cc1
InChIKey: HOWFOLRDDUBGQC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cell membranes assessed as increase in [35S]GTPgammaS binding
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 333.48, ALogP 4.45, HBA 2, HBD 1, PSA 31.92, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(NCCCCCCCCNc2ccnc3cc(C(F)(F)F)ccc23)cc1
InChIKey: PPSVTOJQRIASNE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Non-competitive inhibition of recombinant human AChE by DTNB reagent based Ellman's method
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 471.61, ALogP 8.42, HBA 3, HBD 2, PSA 36.95, QED 0.28
Compound (SMILES): Cc1c(C2CC2)nc(Cl)c2c(-c3ccc(F)c4[nH]ncc34)c(N)c(=O)[nH]c12
InChIKey: VXWMJXGSRYNZNL-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of recombinant human full-length PKMYT1 expressed in insect cells measured after 15 mins by ADP-glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 383.81, ALogP 4.03, HBA 4, HBD 3, PSA 100.45, QED 0.45
Compound (SMILES): CCn1ccc(-c2cc(-c3cnn(C)c3)cc([C@@H](C)NC(=O)c3ccccc3CCC(=O)NNC(=O)/C=C/C(=O)N3CC(F)(F)C3)c2)n1
InChIKey: AOLARWPMASTPCY-VDZCTEQFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease preincubated for 30 mins followed by substrate addition measured after 3 hrs
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 658.71, ALogP 3.58, HBA 8, HBD 3, PSA 143.25, QED 0.17
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: SADPYVYHZCBVPN-AAMAGYLHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA assessed as beta-galactosidase activity pretreated with NGF followed by enzyme addition and measured after 180 mins by pathhunter assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 2226.46
Compound (SMILES): O=S(=O)(Nc1ccccc1-c1cn([C@@H]2[C@@H](O)[C@@H](Sc3ccc(Cl)c(Cl)c3)O[C@H](CO)[C@@H]2O)nn1)c1cc(F)c(F)c(F)c1
InChIKey: GPEPFTQECUTLPJ-MMXJFWRNSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to human Galectin-1 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 677.51, ALogP 4.24, HBA 10, HBD 4, PSA 146.8, QED 0.2
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(N)=O)[C@@H](C)O)C(=O)O)C(=O)O)C(=O)O
InChIKey: SHBCGYZEOXAPOK-UZTRUASJSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in human OVCAR-5 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 4097.86
Compound (SMILES): COCCNc1nnc2c3ccc(-c4c(C)noc4C)cc3n(C(c3ccccc3)C3CCNCC3)c2n1
InChIKey: LKRSTIPWMOEFOI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by FRET assay
Measurement: IC50 = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 511.63, ALogP 4.9, HBA 9, HBD 2, PSA 102.92, QED 0.28
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3ccc4ncccc4c3)n2)cc1
InChIKey: DWYDUAQTZWFMPS-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 439.4, ALogP 4.94, HBA 6, HBD 2, PSA 89.03, QED 0.46
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc3c(c2)CCN(S(N)(=O)=O)C3)n1
InChIKey: TYUIWSVGUQWENC-ONEGZZNKSA-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 incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 476.56, ALogP 3.73, HBA 7, HBD 2, PSA 134.23, QED 0.52
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1Cl
InChIKey: VCONLXDEIDCSCG-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs in presence of fluorescein-coactivator peptide by TR-FRET analysis
Measurement: EC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 514.79, ALogP 8.12, HBA 4, HBD 1, PSA 72.56, QED 0.27
Compound (SMILES): CCC(=O)Nc1ccc(-c2ccccc2N(Cc2cc(Cl)ccc2OCCOC)C(=O)c2ccc(F)cc2)cc1
InChIKey: XEFQVFYCFUEODO-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in mouse JJ74.A1 cells assessed as reduction in LPS/ATP-induced IL-1 beta release pretreated with LPS for 4.5 hrs followed by compound addition for 30 mins prior to ATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 561.05, ALogP 7.37, HBA 4, HBD 1, PSA 67.87, QED 0.19
Compound (SMILES): O=C(Nc1ccc2c(=O)[nH]c(-c3ccccc3)nc2c1)C(O)CO
InChIKey: MVNLWHCXQLMHLK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human recombinant His/MBP-tagged TNKS2 (873 to 1161 residues) incubated for 20 hrs in presence of NAD+ by fluorescence based microplate reader analysis
Measurement: IC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 325.32, ALogP 0.88, HBA 5, HBD 4, PSA 115.31, QED 0.57
Compound (SMILES): COc1ccc([C@@H]2CN(C3CCCC3)C[C@@]2(F)C(=O)N2C[C@H](CO)[C@@H](c3ccc(C(F)(F)F)cc3N3CCC(C(=O)O)CC3)C2)cc1
InChIKey: VLDMWNIHMTXXPT-VFXXAWMNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as alpha-MSH-induced cAMP production incubated for 30 mins by fluorescence based assay
Measurement: EC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 661.74, ALogP 5.3, HBA 6, HBD 2, PSA 93.55, QED 0.37
Compound (SMILES): COC(=O)c1c(COCCc2ccccc2)c2c(Br)cccc2n1OC
InChIKey: RTMZHVZVXMALCQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant LDHA assessed as conversion of NADH from NAD+ at by spectrofluorometry
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 418.29, ALogP 4.01, HBA 5, HBD 0, PSA 49.69, QED 0.43
Compound (SMILES): O=C(O)c1cccc(OCC2CCN(Cc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)CC2)c1
InChIKey: YXGPHHXUEDXCJM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs using fluorescein coactivator peptide by FRET assay
Measurement: EC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 516.52, ALogP 6.11, HBA 6, HBD 1, PSA 85.03, QED 0.37
Compound (SMILES): CCOc1cccc(-c2ccccc2NCCCn2cncc2C)c1
InChIKey: KBWLFHHTFPKAJV-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 335.45, ALogP 4.76, HBA 4, HBD 1, PSA 39.08, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)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](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)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@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: BISAINWAHBSONK-NYNBKSORSA-N
Target: Glucagon-1 (SINGLE PROTEIN), Xenopus laevis
UniProt: O42143
Assay: Inhibition of Xenopus laevis GLP-1C (1 to 30 residues)
Measurement: IC50 = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 3682.18
Compound (SMILES): Cc1ccc(-c2cc(Cl)cs2)cc1C1(C(=O)NC2CN(C3CCC3)C2)CC1
InChIKey: LMPZAEJUVVZXCW-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at human MC3 receptor expressed in HEK293 cells assessed as inhibition of ACTH-induced cAMP accumulation measured after 70 mins incubation by fluorescence analysis
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 400.98, ALogP 4.76, HBA 3, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1
InChIKey: ZYNAUJXYKMZKCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 4174 nM (pChEMBL 5.380000114440918)
Descriptors: MW 545.62, ALogP 2.34, HBA 7, HBD 3, PSA 137.97, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)CCSc2ccc(-c3ccc(F)cc3)cn2)cc1
InChIKey: FYMYBORKEIXQEP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-induced human HeLa cells incubated for 48 hrs by absorbance based assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 366.46, ALogP 5.32, HBA 3, HBD 1, PSA 41.99, QED 0.6
Compound (SMILES): COc1ccc(F)cc1C(C(=O)NC12CC(C)(C1)C2)N(C(=O)Cc1cnn(C)c1-c1ccccc1)C1CCCC1
InChIKey: BTAGCQFQIQTQTJ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 544.67, ALogP 5.35, HBA 5, HBD 1, PSA 76.46, QED 0.39
Compound (SMILES): Nc1c(Cl)cc(C(=O)NC2CCN(CCC(=O)NCCOCCOCCNC(=O)N3CCN(C(=O)NCCOCCOCCNC(=O)CCN4CCC(NC(=O)c5cc(Cl)c(N)c6c5OCC6)CC4)CC3)CC2)c2c1CCO2
InChIKey: QPAADHLEHUZOAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at full-length human 5-HT4R stably expressed in HEK293 cells assessed as increase in intracellular cAMP level incubated for 30 mins under dark condition by reporter gene assay
Measurement: EC50 = 7.08 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1134.17
Compound (SMILES): O=C(O)c1ccc2nc(CN3CCC(Oc4cccc(Cc5ccc(Cl)c6c5OCC6)n4)CC3)n(C[C@@H]3CCO3)c2n1
InChIKey: PKEVHTLFZGTULH-QFIPXVFZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 590.08, ALogP 4.54, HBA 9, HBD 1, PSA 111.83, QED 0.3
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(=O)(=O)c2ccc(CBr)cc2)c2ccc(Cl)cc12
InChIKey: QQYBPFDWSICXMG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 510.79, ALogP 4.19, HBA 6, HBD 1, PSA 85.6, QED 0.32
Compound (SMILES): COc1cn([C@@H](Cc2ccccc2)c2cn(-c3ccc(C(=O)O)cc3)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIKey: AIZUZOZYGWNPIO-MHZLTWQESA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using Boc-Glu(OBzl)-Ala-Arg-AMC assessed as AMC release preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate fluorescence reader analysis
Measurement: IC50 = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 628.48, ALogP 5.52, HBA 10, HBD 1, PSA 129.95, QED 0.22
Compound (SMILES): COc1ccc(C(=O)CCC(=O)N2CCN(C3CCN(c4ccc(Nc5ncc(Cl)c(Nc6ccccc6P(C)(C)=O)n5)c(OC)c4)CC3)CC2)cc1
InChIKey: UGWNOEZJDMIWOA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) by Eurofins kinase profiler method
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 760.28, ALogP 6.66, HBA 11, HBD 2, PSA 129.23, QED 0.11