lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC/C(=N\Nc5ccc(F)cc5F)C(C)(C)[C@@H]4CC[C@]23C)O1
InChIKey: VBROIZGILLQPNF-IXYQXGNYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells co-transfected with luciferase reporter plasmid containing six copies of HREs and pRL-CMV vector assessed as reduction in luciferase activity incubated for 24 hrs under hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 584.84, ALogP 9.13, HBA 4, HBD 2, PSA 53.85, QED 0.35
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: MUQUCDGUXQHFAN-SAIQOLANSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of C-terminal HSP90beta (527 to 724 residues) (unknown origin) interaction with CYP40 measured after 30 mins by AlphaLISA assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 596.68, ALogP -1.24, HBA 8, HBD 8, PSA 211.98, QED 0.16
Compound (SMILES): COc1ccc(CN2C3CCC2CC(NC(=O)c2ccc4ccccc4c2)C3)cc1
InChIKey: WRTDTGCYNXJBFL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H] Spiperone from rat striatum dopamine D2 receptor measured after 30 mins by liquid scintillation counter method
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 400.52, ALogP 4.77, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): O=c1[nH]nc(-c2ccc(Cl)c(C(F)(F)F)c2)o1
InChIKey: SBBOPUCCCOEMDA-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 264.59, ALogP 2.7, HBA 3, HBD 1, PSA 58.89, QED 0.86
Compound (SMILES): O=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: PUAQXAWGKJGTPV-LSCFUAHRSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells incubated for 60 mins before addition of AMP and further incubated for 60 mins by colorimetric assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 520.27, ALogP 1.52, HBA 10, HBD 5, PSA 172.08, QED 0.22
Compound (SMILES): O=[N+]([O-])c1cccc(CSc2ncnc3[nH]cnc23)c1
InChIKey: FNVOBLSMDWVABY-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human CDC7/Dbf4 expressed in baculovirus infected Sf9 insect cells assessed as inhibition of fluorescein labelled substrate phosphorylation in presence of ATP measured after 60 mins by TR-FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 287.3, ALogP 2.55, HBA 6, HBD 1, PSA 97.6, QED 0.34
Compound (SMILES): Fc1ccc(CNC2CCN(CCSC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: SBOZGLBXRKPYCG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatal membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 55.9 nM (pChEMBL 7.25)
Descriptors: MW 470.6, ALogP 6.18, HBA 3, HBD 1, PSA 15.27, QED 0.4
Compound (SMILES): O=C(O)c1ccc(N(Cc2cnc(C3CCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: OZWUNMGRFHTKNB-GOSISDBHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain in mouse NIH3T3/v-Src nuclear extract preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 626.56, ALogP 4.23, HBA 7, HBD 2, PSA 141, QED 0.22
Compound (SMILES): Cc1cc(-c2cnc3cc(-c4ccc(N5CCNCC5)cc4)ccn23)c2cc(F)ccc2n1
InChIKey: AGMGRCAUAZCHPG-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 437.52, ALogP 5.07, HBA 5, HBD 1, PSA 45.46, QED 0.43
Compound (SMILES): O=C(Nc1c[nH]nc1-c1cc(Cl)ccc1OC(F)F)c1snc2cccnc12
InChIKey: YENWSVAZJLPGKK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 421.82, ALogP 4.59, HBA 6, HBD 2, PSA 92.79, QED 0.49
Compound (SMILES): C[C@@H]1CN(c2ccc(S(C)(=O)=O)cc2)CCN1c1nccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIKey: FEGJQPCXQMHGGC-JPAYEOGSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using cortisone in presence of NADPH regenerating-system incubated for 1 hr by ELISA
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 525.68, ALogP 2.26, HBA 8, HBD 2, PSA 115.73, QED 0.61
Compound (SMILES): C[C@H]1CN(C2CCN(c3nc(N)n[nH]3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: STWVLEKJQQRGMO-GUYCJALGSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of full-length C-terminal his-tagged human recombinant CHIT1 catalytic domain (1 to 386 residues) expressed in HEK293F cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 390.92, ALogP 2.34, HBA 6, HBD 2, PSA 83.3, QED 0.83
Compound (SMILES): Cc1nnc(-c2ccc3cnc(NC(=O)c4ccnc(N(C)C5CCN(C)CC5)c4)cc3c2)s1
InChIKey: ARQUTMKPMAEVSS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 473.61, ALogP 4.24, HBA 8, HBD 1, PSA 87.14, QED 0.46
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)CCC1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=S)N21
InChIKey: GGCYHGKHQORHAO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) expressed in HEK293 cells using DHT as substrate preincubated for 30 mins followed by substrate addition measured after 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 5978 nM (pChEMBL 5.21999979019165)
Descriptors: MW 482.49, ALogP 5.3, HBA 5, HBD 0, PSA 73.37, QED 0.46
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccc(S(N)(=O)=O)cc4Cl)cc23)c1F
InChIKey: OYSJPHVZQOVSGD-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 570, ALogP 3.59, HBA 7, HBD 3, PSA 164.97, QED 0.27
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2nc(C#N)ccc12
InChIKey: IPIWQVGRFNIMQX-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 347.43, ALogP 2.62, HBA 6, HBD 3, PSA 102.31, QED 0.67
Compound (SMILES): O=S(=O)(NCCCNc1cc(-c2[nH]c(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)c1ccc(F)cc1
InChIKey: XYAMMKLDMJDWIX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human GST-tagged full length p38a expressed in Escherichia coli expression system using Ser/Thr 04 as substrate incubated for 1 hr in presence of ATP by Z'LYTE assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 543.62, ALogP 5.43, HBA 6, HBD 4, PSA 120, QED 0.17
Compound (SMILES): C=CC(=O)N1CCC[C@@H]1C(=O)N(C)CCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: JAJQGAQWIYQLJV-OAQYLSRUSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 443.51, ALogP 2.45, HBA 6, HBD 1, PSA 99.49, QED 0.46
Compound (SMILES): CC(C)C(Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(CO)C[C@H]12)C(C)C
InChIKey: DVTPLPRNNGBHPU-DRYZDSLUSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B (unknown origin)
Measurement: Ki = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 409.92, ALogP 1.85, HBA 8, HBD 4, PSA 116.32, QED 0.54
Compound (SMILES): O=C(CCl)N1CCC(C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)CC1
InChIKey: WGMSHSCPFJCOOQ-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 491.98, ALogP 3.07, HBA 6, HBD 1, PSA 99.49, QED 0.44
Compound (SMILES): COc1cccc2cc[n+](-c3cccc(Cl)c3)cc12.[Br-]
InChIKey: IEQIEQKYZFKAFE-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) preincubated for 30 mins followed by substrate addition acetylthiocholineiodide measured after 40 mins by Ellman's method
Measurement: IC50 = 9450 nM (pChEMBL 5.03000020980835)
Descriptors: MW 270.74, ALogP 3.78, HBA 1, HBD 0, PSA 13.11, QED 0.65
Compound (SMILES): O=C(O)CSc1ncnc2cc(-c3ccccc3F)sc12
InChIKey: MSDJXBPKIYACOJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of N-terminal His-tagged STK17B kinase domain (25 to 329 residues) (unknown origin) expressed in Escherichia coli incubated for 90 mins by Kinase seeker split luciferase assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 320.37, ALogP 3.67, HBA 5, HBD 1, PSA 63.08, QED 0.59
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(CNC(=O)C2=CO[C@@H](O[C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@@H]3C(COCc4ccccc4)=CC[C@H]23)cc1
InChIKey: BTFLCEQMVWPCST-WHONGJQHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1048.26
Compound (SMILES): COC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(C(=O)Cn2ccnc2C(C)(C)C)c1
InChIKey: SPDXVIKELDWSMA-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Sar-Ile-angiotensin 2 from human AT2 receptor expressed in HEK293 cells incubated for 240 mins by radiometric scintillation analysis
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 517.67, ALogP 5.04, HBA 8, HBD 1, PSA 107.36, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(N/N=C/c4ccccc4)ncnc32)cc1
InChIKey: AYKMIZNOPIHXLV-AMVVHIIESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 146.6 nM (pChEMBL 6.829999923706055)
Descriptors: MW 502.99, ALogP 4.83, HBA 7, HBD 2, PSA 115.26, QED 0.25
Compound (SMILES): Cc1cccc(C(=O)/C=C2\Nc3ccccc3NC2=O)c1
InChIKey: ALSPYHLHFHALBH-GDNBJRDFSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 after 40 mins by [gamma-33ATP] radiometric assay relative to control
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 278.31, ALogP 3.13, HBA 3, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): CN(C)c1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: PTGCNCYLWLBMRP-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRL2
Assay: Binding affinity to recombinant human N-terminal His6-tagged BAZ1A (1446 to 1516 residues) expressed in Escherichia coli BL21 (DE3) cells by MST assay
Measurement: Kd = 1760 nM (pChEMBL 5.75)
Descriptors: MW 300.32, ALogP 3.3, HBA 4, HBD 2, PSA 87.51, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=S)N1CCC(Nc2ncnc3[nH]ncc23)CC1
InChIKey: VJBCCKKUUDQTHG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) using lipid substrate measured after 40 mins by ADP-glo kinase assay
Measurement: IC50 = 7360 nM (pChEMBL 5.130000114440918)
Descriptors: MW 381.51, ALogP 3.24, HBA 5, HBD 3, PSA 81.76, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: VROYFKUCFMVREZ-CNYWZPGFSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in CHO cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 30 mins in presence of 10% FBS by HTRF assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 4180.67
Compound (SMILES): O=C(O)c1cccc(/C=C/[N+](=O)[O-])c1
InChIKey: GGKIXJPRNNYPLG-SNAWJCMRSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human wild type FBPase expressed in Escherichia coli BL12 (DE3) by malachite green method
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 193.16, ALogP 1.63, HBA 3, HBD 1, PSA 80.44, QED 0.58
Compound (SMILES): O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: JBDYQMSZNNVEBJ-LSCFUAHRSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 549.8, ALogP 1.05, HBA 11, HBD 6, PSA 209.38, QED 0.16
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1[nH]c(-c2ccc(F)cc2)nc1C#N
InChIKey: KTUYYMOKNXBOLX-PKTZIBPZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 16750 nM (pChEMBL 4.78000020980835)
Descriptors: MW 493.63, ALogP 4.91, HBA 5, HBD 2, PSA 101.88, QED 0.43
Compound (SMILES): CC(C)c1cc(NC(=O)Nc2cccc(-c3nncn3C(C)C)n2)[nH]n1
InChIKey: SFKNURQJPGCULT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 354.42, ALogP 3.41, HBA 6, HBD 3, PSA 113.41, QED 0.65
Compound (SMILES): O=C(N/N=C/c1cccc(Br)c1)N1CCc2ncnc(Nc3cccc(C(F)(F)F)c3)c2C1
InChIKey: SKMVOUBXGXTOON-VPUKRXIYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 45 mins under shaking condition followed by substrate addition and measured after 45 mins by fluorescence assay
Measurement: IC50 = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 519.33, ALogP 5.1, HBA 5, HBD 2, PSA 82.51, QED 0.37
Compound (SMILES): Nc1cc(Cc2ccccc2Cl)c2nn[nH]c2n1
InChIKey: IJMBFAFPTCYGLJ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant human MPO incubated for 10 mins in presence of 240 mM NaCl and 10 uM H2O2 by aminophenyl fluorescein based assay
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 259.7, ALogP 2.18, HBA 4, HBD 2, PSA 80.48, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)/C(=C/c1c[nH]c3ccc(O)cc13)C(=O)N2
InChIKey: OJWVMXDXXVGCFF-RZNTYIFUSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of GAL4 fused TrkA (unknown origin) expressed in PC12 cells transfected with pFA2-Elk plasmid and pFR-luciferase plasmid measured for 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 355.38, ALogP 2.01, HBA 4, HBD 4, PSA 125.28, QED 0.52
Compound (SMILES): CC(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCNC(N)=S)NC(=O)OCc1ccccc1
InChIKey: HAXYKHMDLOCMIZ-DQEYMECFSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant N-terminal GST-tagged SIRT1 (193 to 741 residues) expressed in Escherichia coli using Ac-Gln-Pro-Lys-Lys(Ac)-AMC (oxo-10) as substrate by fluorescence assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 566.73, ALogP 3.02, HBA 5, HBD 6, PSA 150.37, QED 0.13
Compound (SMILES): CC(C)(C)OC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1CCN(Cc1ccccc1)C2
InChIKey: PWPGCZPXAMTFIR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.67, ALogP 6.07, HBA 5, HBD 2, PSA 53.6, QED 0.34
Compound (SMILES): Cc1ccc2[nH]cc(-c3nc(N[C@H]4CCCNC4)ncc3Cl)c2c1
InChIKey: XWOQCKJZIGPMAB-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 341.85, ALogP 3.75, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): COc1ccc2[nH]cc(CCCN3CCN(C(=O)CN4CCN(C(=O)c5ccc(C)cc5)CC4)CC3)c2c1
InChIKey: OCQYRAQPSDJIEC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human plasma AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 517.67, ALogP 3.02, HBA 5, HBD 1, PSA 72.12, QED 0.5
Compound (SMILES): Cc1ncc2c(n1)CN(C(=O)c1cc(Cl)c(O)cc1O)C2
InChIKey: RPQSAUYYBXYIEW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from N-terminal HSP90alpha (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 305.72, ALogP 2.01, HBA 5, HBD 2, PSA 86.55, QED 0.84
Compound (SMILES): Cc1cc2cc(NS(=O)(=O)Cc3ccc(C(=O)NO)cc3)ccc2n(C)c1=O
InChIKey: KMSCXGNJNWHVIP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Z-(Ac)Lys-AMC as substrate after 90 mins by fluorescence based micro plate assay
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 401.44, ALogP 1.91, HBA 6, HBD 3, PSA 117.5, QED 0.45
Compound (SMILES): COCC12CC(n3cc(-n4ncc5cc(Cl)c(N6CCN([C@]7(C)COC[C@@H]7O)CC6)cc54)cn3)(C1)C2
InChIKey: MTNAAPJIZOJMQB-BZPMOENQSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human LRRK2 G2019S mutant using fluorescein labeled LRRKtide peptide as substrate preincubated for 15 mins followed by substrate addition measured after 90 mins in presence of ATP at Km concentration by TR-FRET Lanthascreen assay
Measurement: IC50 < 80.4 nM (pChEMBL 7.09499979019165)
Descriptors: MW 513.04, ALogP 2.67, HBA 9, HBD 1, PSA 80.81, QED 0.54
Compound (SMILES): COc1cc(OC)cc(-c2ccc3c(NC(=O)CCCCCCC(=O)NO)n[nH]c3c2)c1
InChIKey: HAJHDMHFDQUTII-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal His/FLAG-tagged HDAC1 (1 to end residues) expressed in sf9 insect cells using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 440.5, ALogP 4.03, HBA 6, HBD 4, PSA 125.57, QED 0.2
Compound (SMILES): CC[C@H](N)CN(C)C(=O)C1c2cc(-c3cccc(O)c3)c(Cl)cc2N=CN1c1cc(C)cc(C)c1
InChIKey: ROVVUWJHLRPZTG-SVQMELKDSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP accumulation
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 491.04, ALogP 5.75, HBA 5, HBD 2, PSA 82.16, QED 0.46
Compound (SMILES): Nc1nccc(COc2ccc3nc(NC4CCCCC4)sc3c2)c1Cl
InChIKey: ZXYVWKYLUPYZGL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R (538 to 910 residues) preincubated for 20 mins followed by Eu-labeled anti-His antibody addition and measured after 90 mins by FRET based LanthaScreen assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 388.92, ALogP 5.25, HBA 6, HBD 2, PSA 73.06, QED 0.62
Compound (SMILES): COc1cc(CNc2cnc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)c(OC)c3)nc2)cc(OC)c1
InChIKey: RODBITUFGDMJBB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human N-terminal GST-tagged FGFR3 (436 to end residues) expressed in baculovirus expression system using CSKtide as substrate incubated for 30 mins in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 547.7, ALogP 4.07, HBA 10, HBD 2, PSA 87.25, QED 0.39
Compound (SMILES): Cc1c(F)ccc2c1c(=O)n(C[C@H]1CC[C@H](C(=O)Nc3ccncc3)CC1)c(=O)n2Cc1cccc(C(F)(F)F)c1C#N
InChIKey: AXUQAIVLNXVOPO-MXVIHJGJSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 incubated for 1 to 2 hrs by fluorescence polarization assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 593.58, ALogP 5.39, HBA 7, HBD 1, PSA 109.78, QED 0.3
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(C(=O)C4CC4)CC3=O)cc2n1
InChIKey: IBRQBMCIRRKONR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 545.67, ALogP 3.01, HBA 9, HBD 0, PSA 96.69, QED 0.37
Compound (SMILES): Cc1noc([C@H]2CC[C@H](Nc3ncc(C(F)(F)F)c(-c4c[nH]c5cc(C#N)ccc45)n3)CN2)n1
InChIKey: BUUPGVFPOSYWOV-SUMWQHHRSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 468.44, ALogP 4.11, HBA 8, HBD 3, PSA 128.34, QED 0.41
Compound (SMILES): COc1ccc(-c2ccc3c(NC(=O)CCCCCCC(=O)NO)n[nH]c3c2)cc1
InChIKey: OQKZYTUPMGUCDP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-RHKK(Acetyl)-AMC peptide as fluorogenic substrate pre-incubated for 30 mins followed by substrate addition and measured for 60 mins by fluorescence based analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 410.47, ALogP 4.02, HBA 5, HBD 4, PSA 116.34, QED 0.23
Compound (SMILES): Nc1cccc(C(=O)Nc2cccc(CNC(=O)c3sc4ccccc4c3OCc3ccccc3)c2)c1
InChIKey: BFVWLZNPIPADRC-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human SNEP1 (419 to 644 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 507.62, ALogP 6.24, HBA 5, HBD 3, PSA 93.45, QED 0.22
Compound (SMILES): COc1ccc(N(C(=O)CC[N+](=O)[O-])C(C(=O)NCCc2ccccc2)c2cccs2)cc1Cl
InChIKey: DRWFWVHUIHTGGG-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 501.99, ALogP 4.51, HBA 6, HBD 1, PSA 101.78, QED 0.31
Compound (SMILES): Cn1nc2ccc(-c3n[nH]c4nc(N5CCC6(CC5)C[C@H](F)C[C@H]6N)c(CO)nc34)c(Cl)c2c1Cl
InChIKey: ABUDRRKXHBONTL-IAQYHMDHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) assessed as conversion of DiFMUP to DiFMU measured for 30 mins by fluorescence assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 519.41, ALogP 3.75, HBA 8, HBD 3, PSA 121.77, QED 0.38
Compound (SMILES): COc1cc(Nc2ncc3c(n2)-c2ccc(C)cc2NC(=O)N3)ccc1N1CCN(C)CC1
InChIKey: BUCZNRQLDOKWFS-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by by Lanthascreen assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 445.53, ALogP 3.91, HBA 7, HBD 3, PSA 94.65, QED 0.56
Compound (SMILES): COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)N[C@H]2CC[C@@H](OC)CC2)cc1Cl
InChIKey: UBWIPQLTJURLSV-GBESFXJTSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 504.03, ALogP 3.4, HBA 8, HBD 3, PSA 108.84, QED 0.48
Compound (SMILES): CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@H](NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)C2CCCCC2)c1.O=C(O)C(F)(F)F
InChIKey: SHFYXMYCKRKJPY-VQIWEWKSSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 559.69, ALogP 2.69, HBA 7, HBD 5, PSA 158.71, QED 0.22
Compound (SMILES): Cc1ccc([C@H](CC(=O)O)C(=O)N2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)s1
InChIKey: HMKFSFPLRDCCAB-APWZRJJASA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 427.57, ALogP 3.85, HBA 5, HBD 2, PSA 82.53, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H]1CCn2cc(nn2)C[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](CC(=O)O)NC1=O)C(C)C
InChIKey: VFKIEVQVPWNJAJ-QPWXORFJSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 1623.79
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2c(-c3cccc(F)c3)cccc2[nH]1)c1cccnc1
InChIKey: ZNFVNFAPOSQWMS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 398.4, ALogP 4.41, HBA 4, HBD 3, PSA 99.35, QED 0.42
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C#CCOc2cccc(Cl)c2)cc1O
InChIKey: SHPKMGYUTVSVHI-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FITC-HIF1alpha (556 to 574 residues) binding to PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 360.75, ALogP 1.69, HBA 5, HBD 3, PSA 108.75, QED 0.7
Compound (SMILES): CN(C)C1CCN(C(=O)c2cccc(-c3cnc4[nH]cc(-c5cc(C#N)cc(NS(C)(=O)=O)c5)c4c3)c2)C1
InChIKey: HEUHSXGSKRIJPH-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin)
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 528.64, ALogP 3.92, HBA 6, HBD 2, PSA 122.19, QED 0.39
Compound (SMILES): C=CC(=O)NCCNc1c(NCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NOC)n3)cc2)c(=O)c1=O
InChIKey: YWLQZOXWVMSLRF-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human N-terminal His-tagged FAK (393 to 698 residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate measured after 1 hr by ADP-glo luminescence assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 591.03, ALogP 2.83, HBA 11, HBD 6, PSA 175.47, QED 0.06
Compound (SMILES): CCN(CC)CCCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChIKey: MLSDVCJXCYFKAJ-AQTBWJFISA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of recombinant human His6-tagged AMPK alpha1 using ULight CRBtide as substrate incubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 412.51, ALogP 3.73, HBA 3, HBD 3, PSA 77.23, QED 0.46
Compound (SMILES): NC(=O)c1[nH]c2ccc(F)cc2c1-c1ccccc1
InChIKey: AVGXTZIPFKMWFJ-UHFFFAOYSA-N
Target: Microtubule-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11137
Assay: Inhibition of MetAP2 (unknown origin)
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 254.26, ALogP 3.07, HBA 1, HBD 2, PSA 58.88, QED 0.73
Compound (SMILES): COc1cc(C=C2C(=O)OC(c3ccccc3)OC2=O)c(Br)cc1O
InChIKey: MUZZYRFYOBXYJD-GHXNOFRVSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal hexa-His-tagged human SIRT1 (156 to 664 residues) expressed in Escherichia coli BL21 (DE3) assessed as deacetylation of Abz-labeled acetyl peptide using Abz-GVLKacAYNO2GY-NH2 peptide as substrate incubated for 30 mins in presence of NAD+ by fluorescence microplate reader assay
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 405.2, ALogP 3.35, HBA 6, HBD 1, PSA 82.06, QED 0.48
Compound (SMILES): O=S(=O)(NCCCNc1cc(-c2[nH]c(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)c1ccc(O)cc1
InChIKey: SCUVXUMCCVNFBX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human GST-tagged full length p38a expressed in Escherichia coli expression system using Ser/Thr 04 as substrate incubated for 1 hr in presence of ATP by Z'LYTE assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 541.63, ALogP 5, HBA 7, HBD 5, PSA 140.23, QED 0.16
Compound (SMILES): Nc1n[nH]c2cccc(C#Cc3cccc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)c12
InChIKey: SPUAKYCGPJOVBW-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type BCR-ABL (unknown origin) incubated for 40 mins in presence of [gamma33P]ATP by scintillation method
Measurement: IC50 = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 488.39, ALogP 5.83, HBA 3, HBD 3, PSA 83.8, QED 0.25
Compound (SMILES): CNC(=O)[C@@H]1CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: QWTLJZSIFBCFBX-RYUDHWBXSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 418.42, ALogP 2.78, HBA 5, HBD 4, PSA 94.73, QED 0.52
Compound (SMILES): C/C(=C\CC(F)(F)P(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)CO
InChIKey: NDHMXHOVRSTXRZ-ZLBPOZNISA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Binding affinity to BTN3A1 in human PBMC-derived Vgamma9/Vdelta2 T cells assessed as increase in CD69/CD25 level incubated for overnight by flow cytometric analysis
Measurement: EC50 = 0.759 nM (pChEMBL 9.119999885559082)
Descriptors: MW 405.38, ALogP 4.11, HBA 5, HBD 2, PSA 84.86, QED 0.35
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCCCCNC(=O)CCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2Cl)cccc1-c1ccccc1
InChIKey: MWDUACUKYPCNHO-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 1034.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1C/C=C\C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)O
InChIKey: OIEVKRWAKSOSSP-AAXNZNEWSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]Tyr3-neurotensin from human recombinant NTS1 stably expressed in CHO-K1 cell membranes incubated for 60 mins by gamma counter analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 716.88, ALogP -0.58, HBA 10, HBD 10, PSA 281.09, QED 0.07
Compound (SMILES): CN1C(=O)c2cccc(Cl)c2Oc2cc(N[C@H]3CC[C@H](O)CC3)ncc21
InChIKey: PJKFSPULHWZLFO-HAQNSBGRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 373.84, ALogP 3.83, HBA 5, HBD 2, PSA 74.69, QED 0.84
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1)C(=O)C(=O)Nc1ccccc1
InChIKey: COMFWIPPLXGAJQ-AFEGWXKPSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta 5 chymotrypsin-like activity in human H226 cell using Suc-LLVY-AMC as substrate for 10 mins by fluorescence based assay
Measurement: IC50 = 603.3 nM (pChEMBL 6.21999979019165)
Descriptors: MW 668.83, ALogP 5.72, HBA 6, HBD 4, PSA 142.7, QED 0.14
Compound (SMILES): Cn1cc(NC(=O)c2cnc3ccc(N4CCC(N)CC4)nn23)c(C(F)F)n1
InChIKey: PDWRBKUADZPFNF-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human His-tagged full length IRAK4 expressed in baculovirus expression system using Ser/Thr07 peptide as substrate incubated for 1 hr by Z'lyte assay
Measurement: IC50 = 80.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 390.4, ALogP 1.58, HBA 8, HBD 2, PSA 106.37, QED 0.7
Compound (SMILES): CC(C)COc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIKey: HEMJUBJHMFMTSS-KRWDZBQOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 417.55, ALogP 3.87, HBA 5, HBD 2, PSA 91.76, QED 0.67
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCCN3S(=O)(=O)N(C)Cc2ccc(C(C)(C)C)cc2)CC1
InChIKey: PDLDKEGJNNWINS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled co-activator SRC1 recruitment incubated for 1 hr by FRET assay
Measurement: IC50 = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 498.69, ALogP 3.78, HBA 4, HBD 0, PSA 64.17, QED 0.63
Compound (SMILES): C=CCN(C)C(=O)c1cnc2[nH]cc(-c3cc(Cl)c4ncccc4c3)c2c1
InChIKey: PAMXGACATZRENQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 376.85, ALogP 4.69, HBA 3, HBD 1, PSA 61.88, QED 0.53
Compound (SMILES): CC1CCCCC1C(N)=O
InChIKey: MKMDIFAEEJIVLZ-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 141.21, ALogP 1.3, HBA 1, HBD 1, PSA 43.09, QED 0.59
Compound (SMILES): C[C@H]1OC2(CCN(CCc3ccccc3)CC2)CN(C2CC2)C1=O
InChIKey: BZPKTOXVMUIFBK-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 328.46, ALogP 2.47, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnc4n3CCCC4)c(Cl)cn2)C1
InChIKey: XPZMRZUXNMEPOS-LSDHHAIUSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full length human N-terminal GST-fused CDK9 (1 to 372 residues)/His-tagged CyclinT1 (1 to 726 residues) expressed in baculovirus infected insect cells using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by MgCl2 addition and measured after 90 mins in presence of 5 mM ATP by mobility shift assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 415.93, ALogP 3.57, HBA 5, HBD 2, PSA 88.91, QED 0.8
Compound (SMILES): CCC(CC)NC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1
InChIKey: JZQSHIUOCIDLSA-LJAQVGFWSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of C-terminal NanoLuc-fused full length human MAPK14 expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 572.75, ALogP 5.15, HBA 6, HBD 4, PSA 131.14, QED 0.23
Compound (SMILES): Cc1cccc(Cn2cc(C#N)c3cc(-c4noc(=O)[nH]4)ccc32)c1
InChIKey: UPMHERUQYWPNFV-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 25 mins followed by substrate addition measured at first 2 mins by spectrophotometric analysis
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 330.35, ALogP 3.21, HBA 5, HBD 1, PSA 87.61, QED 0.62
Compound (SMILES): CO[C@@]12CC[C@H](N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)C(C)C)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: QLMICPWFXLJOEI-AANUSGNESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 579.69, ALogP 2.33, HBA 8, HBD 5, PSA 140.59, QED 0.3
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncccn2)c1OC
InChIKey: BSJMLESGJKWBGG-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain (unknown origin) by HTRF assay
Measurement: IC50 < 0.25 nM (pChEMBL 9.60200023651123)
Descriptors: MW 418.46, ALogP 3, HBA 7, HBD 3, PSA 118.13, QED 0.54
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2)CSCC(=O)NCCN(C(=O)CCC(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CCNC(=O)CSC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: QHKCCCWMZMTICI-SUIQSAATSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in CHO cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 30 mins in absence of 10% FBS by HTRF assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 5151.96
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)N(C)CCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)c1
InChIKey: VHMWWZAIMFNMRD-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 465.52, ALogP 3.71, HBA 6, HBD 2, PSA 108.28, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccc(O)c2ccccc12)c1cccs1
InChIKey: BNPNMMKPWORVFJ-CSKARUKUSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain using Pep1 as substrate incubated for 30 mins under shaking condition in presence of CaCl2 by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 280.35, ALogP 4.5, HBA 3, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): Brc1ccc(COc2ncnc3[nH]cnc23)cc1
InChIKey: FGNTZMWOEYXGLV-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human CDC7/Dbf4 expressed in baculovirus infected Sf9 insect cells assessed as inhibition of fluorescein labelled substrate phosphorylation in presence of ATP measured after 60 mins by TR-FRET assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 305.13, ALogP 2.69, HBA 4, HBD 1, PSA 63.69, QED 0.81
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZMENLHDYMIKWIZ-VGSCBBJJSA-N
Target: Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ51
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FACL19 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 612.79, ALogP 3.67, HBA 12, HBD 4, PSA 191.78, QED 0.15
Compound (SMILES): OCc1ccc(-c2cc3c(N[C@H](CO)c4ccccc4)ncnc3[nH]2)cc1F
InChIKey: ULUWNFSDBSAGBP-LJQANCHMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma33P]ATP by radiometric HotSpot assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 378.41, ALogP 3.4, HBA 5, HBD 4, PSA 94.06, QED 0.41
Compound (SMILES): CC(C)(C)C#Cc1cnc(C(=O)NCC(=O)O)c(O)c1
InChIKey: XNXRLSWGEMTDTN-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FITC-HIF1alpha (556 to 574 residues) binding to PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 276.29, ALogP 1, HBA 4, HBD 3, PSA 99.52, QED 0.72
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H]6OC(C)(C)OC[C@@]6(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: GZTXRAOZNVKIDQ-ZOGWWOATSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CES2A1 in human liver microsomes using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 512.78, ALogP 8, HBA 3, HBD 1, PSA 55.76, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: ARPFMWMRXZCXQS-LOYJKHRWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity to recombinant human PTP1B measured by Surface plasmon resonance assay
Measurement: Kd = 60.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 2276.61
Compound (SMILES): COc1ccc(-c2c(C(N)=O)[nH]c3ccc(Cl)cc23)cc1
InChIKey: ZAGIISOCLHIZTP-UHFFFAOYSA-N
Target: Microtubule-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11137
Assay: Inhibition of MetAP2 (unknown origin)
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 300.75, ALogP 3.6, HBA 2, HBD 2, PSA 68.11, QED 0.78
Compound (SMILES): CN1CCN(c2nccc3[nH]c(-c4n[nH]c5cc(F)c(-c6cnn(C)c6)cc45)nc23)CC1
InChIKey: CTBIPAVELUBUAA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 431.48, ALogP 2.79, HBA 7, HBD 2, PSA 94.55, QED 0.46