lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc(-c2nnn3c2CO[C@@H]2CN(CC4CCOCC4)C[C@H]23)c(Cl)c1
InChIKey: CVRGNXKQUJMNME-SJLPKXTDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 409.32, ALogP 3.43, HBA 6, HBD 0, PSA 52.41, QED 0.78
Compound (SMILES): CN1CCC(n2cc(Nc3nc(NC4(C)CC4)c4c(=O)n(C5CC5)ccc4n3)cn2)CC1
InChIKey: SVYJELIEHCKTGR-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant IRAK4 assessed as unphosphorylated KKARFSRFAGSSPSQSSMVAR peptide substrate measured after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 434.55, ALogP 3.3, HBA 9, HBD 2, PSA 92.9, QED 0.61
Compound (SMILES): NC(=O)[C@@H]1CCCN1c1ccc2c(c1)OCCn1cc(N3CCOCCC3=O)nc1-2
InChIKey: AMJMJZJAJYZGTH-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS as substrate in presence of ATP measured after 120 mins by ADP-Glo assay
Measurement: Ki = 3.82 nM (pChEMBL 8.420000076293945)
Descriptors: MW 411.46, ALogP 1.15, HBA 7, HBD 1, PSA 102.92, QED 0.81
Compound (SMILES): FC(F)(F)c1nccc(NCC2CCN(c3ccc4nnc(Cl)n4n3)CC2)n1
InChIKey: VRJGIZJIIAGMLN-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT1 assessed as cleavage of substrate using fluorescent labeled Ac-LRSR-Rh110 peptide as substrate incubated for 30 mins followed by substrate addition and measured after 3 to 4 hrs by FRET assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 412.81, ALogP 2.92, HBA 8, HBD 1, PSA 84.13, QED 0.7
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OCC[C@H]1CN([C@H]2CCOC2)CCN31
InChIKey: ZNYIZCRXODFSAX-NEWSRXKRSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1 in human DLD-1 cells assessed as reduction in ERK phosphorylation incubated for 1 hr by fluorescence assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 527.59, ALogP 5.25, HBA 7, HBD 1, PSA 62.75, QED 0.49
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H]1C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(N)=O)CSCc2cccc(c2)CSC1(C)C
InChIKey: GUWAZMLXUQIQKT-SIXPOYHZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as maximal intracellular cAMP accumulation by fluorescence based analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1135.43
Compound (SMILES): CC(C)n1ncc2ccc(Nc3nc(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)c4c(ccn4C(F)F)n3)cc21
InChIKey: SCFUOBOKAOMGPA-BBNYVJOESA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 492.53, ALogP 4.59, HBA 8, HBD 3, PSA 115.68, QED 0.33
Compound (SMILES): O=C1C(C(Nc2ccccc2)c2ccccc2)CCCC1C(Nc1ccccc1)c1ccccc1
InChIKey: ZOENGJDIXPVWDI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 11.42 nM (pChEMBL 7.940000057220459)
Descriptors: MW 460.62, ALogP 7.68, HBA 3, HBD 2, PSA 41.13, QED 0.28
Compound (SMILES): COc1cc2c(cc1OCCN1CCCCC1)C(=O)C(Cc1cccnc1)C2
InChIKey: OUWASZTUNZDMFL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 380.49, ALogP 3.55, HBA 5, HBD 0, PSA 51.66, QED 0.74
Compound (SMILES): O=C(NO)c1ccc(CN(C2CC2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: WTHQHAZITISKDC-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full length human HDAC3 expressed in insect Sf9 cells by EMSA analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 436.36, ALogP 2.85, HBA 4, HBD 2, PSA 86.71, QED 0.24
Compound (SMILES): Cc1ccc(Nc2nc(N(CCO)Cc3ccccc3)nc3c2cnn3-c2ccccc2)cc1
InChIKey: AZBDRHLIVOYEGP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 450.55, ALogP 4.87, HBA 7, HBD 2, PSA 79.1, QED 0.35
Compound (SMILES): CCn1cc(NC(=O)OCc2cc(Cl)cc(Cl)c2)c2cc(-c3nc(CN4CCC(C)CC4)cs3)ccc21
InChIKey: KZFIFJCSEIYWNL-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition measured every 1 min for 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 557.55, ALogP 8.07, HBA 6, HBD 1, PSA 59.39, QED 0.25
Compound (SMILES): CC(C)CN(CC(=O)NCCCCCCNC(=O)c1ccc(-c2n[nH]c3ccccc23)cc1)C(=O)CNC(=O)C1COc2ccccc2C1
InChIKey: QYYMQRVJYZKVBE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 666.82, ALogP 4.49, HBA 6, HBD 4, PSA 145.52, QED 0.13
Compound (SMILES): O=C(O)c1ccc(NC(=S)Nc2nc(-c3ccc([N+](=O)[O-])c(F)c3)cs2)cc1O
InChIKey: FTCHPFXJYNSVKO-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 using fluorogenic substrate preincubated for 1 hr in presence of NAD followed by substrate addition and measured after 15 to 30 mins by trypsin-coupled fluorescence plate reader analysis
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 434.43, ALogP 4.07, HBA 7, HBD 4, PSA 137.62, QED 0.27
Compound (SMILES): Cn1cc(-c2ccc(-c3ccc(=O)n(CCc4ccc5ncccc5c4)n3)cc2)cn1
InChIKey: MEFZXZPGIUKZFK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 662.6 nM (pChEMBL 6.179999828338623)
Descriptors: MW 407.48, ALogP 4.1, HBA 6, HBD 0, PSA 65.6, QED 0.44
Compound (SMILES): O=C1N(C2CCCCC2)CC[C@]12C[C@@H](O)CN2C1CCCC1
InChIKey: OPWOSZNYWJZBQJ-AEFFLSMTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using 3H-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 306.45, ALogP 2.3, HBA 3, HBD 1, PSA 43.78, QED 0.85
Compound (SMILES): O=C(COc1ccc([N+](=O)[O-])cc1)NCCN1CCN(Cc2ccccc2)CC1
InChIKey: NBLNVKTYUBMWMT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's spectrophotometric method
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 398.46, ALogP 1.91, HBA 6, HBD 1, PSA 87.95, QED 0.51
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)C1CCC1)C2
InChIKey: BORXJKWROXINDS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 421.47, ALogP 4.45, HBA 5, HBD 0, PSA 68.46, QED 0.61
Compound (SMILES): Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3nc4ccc(S(C)(=O)=O)cc4[nH]3)C[C@H]2C)n1
InChIKey: SYSKEPYLVQXZET-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 expressed in CHO-K1 cells measured after 10 mins in presence of CXCL10 by FLIPR analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 582.63, ALogP 3.05, HBA 10, HBD 1, PSA 129.97, QED 0.38
Compound (SMILES): COc1cc(S(N)(=O)=O)ccc1OCCC(N)C1COc2ccccc2O1
InChIKey: KOIYEFLKONFTEX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 using H-Gly-Pro-AMC as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 = 57440 nM (pChEMBL 4.239999771118164)
Descriptors: MW 394.45, ALogP 1.28, HBA 7, HBD 2, PSA 123.1, QED 0.72
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCCC(N(C)C)C2)cc1
InChIKey: JVBIDOCRGZAHID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) expressed in CHO-K1 cells assessed as reduction in intracellular Ca2+ mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 455.62, ALogP 5.45, HBA 3, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): CCCNC(=O)C1(c2ccc(-c3ccncc3)cc2)CCC1
InChIKey: UVJVCYAYXTVDLY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN gamma-stimulated human HeLa cells measured after 48 hrs by fluorescence based microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.4, ALogP 3.7, HBA 2, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): Cn1c(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc2ccc(Oc3cnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)cn3)cc21
InChIKey: KCPHPLIDZLIBGH-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293T cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation by dual-luciferase reporter assay
Measurement: IC50 = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 707.63, ALogP 7.47, HBA 9, HBD 0, PSA 102.41, QED 0.16
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)Cc2ccccc2F)n1
InChIKey: UIHIXPRVAPKMNT-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of Ca2+/ CAM stimulated human AC1 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 355.37, ALogP 2.15, HBA 5, HBD 2, PSA 92.67, QED 0.73
Compound (SMILES): C[C@H]1CN(c2ccc(C#N)c3nccnc23)C[C@@H]1C(=O)NC1CCN(C)CC1
InChIKey: SWJBOCUIFVQHBW-YOEHRIQHSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at R848 stimulated TRL7 in HEK-Blue hTLR7 cells assessed as inhibition of NF kappa B/Ap-1 activation measured after 20 hrs by SEAP reporter assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 378.48, ALogP 1.78, HBA 6, HBD 1, PSA 85.15, QED 0.88
Compound (SMILES): CCc1c(-c2csc(C3CCCNC3)n2)[nH]c(C)c1C(C)=O
InChIKey: CMKRNSHTQFTFGJ-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 317.46, ALogP 3.68, HBA 4, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): O=c1[nH]cnc2c1ncn2CCC/C=C/P(=O)([O-])[O-].[Na+].[Na+]
InChIKey: CIHIVEDFPANBIH-RQCPZROWSA-L
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using PRib-PP as substrate by spectrophotometric assay
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 284.21, ALogP 0.59, HBA 5, HBD 3, PSA 121.1, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)Cc2cccc(-c3cnc4[nH]ccc4c3)c2)cc1C(F)(F)F
InChIKey: GOPJLFUHAVNOAS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) incubated in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 55.1 nM (pChEMBL 7.260000228881836)
Descriptors: MW 409.41, ALogP 5.74, HBA 2, HBD 2, PSA 57.78, QED 0.45
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(OC)cc2)nc2ccc(Cl)cn12
InChIKey: RDXBKFJWMSMHBS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-flunitrazepam from TSPO receptor in Wistar rat brain without cerebellum incubated for 90 mins by liquid scintillation counter analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 399.92, ALogP 4.85, HBA 4, HBD 0, PSA 46.84, QED 0.54
Compound (SMILES): O=C(Cc1ccccc1F)Nc1cnn(-c2ccccc2)c1
InChIKey: OOGOJDWKUDRHQU-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin) using C22-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.32, ALogP 3.19, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): C=Cc1ccc(C[n+]2ccn(CCCCCCCCCC)c2C)cc1.[Cl-]
InChIKey: IJRBTDAPIFQJSJ-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 26.45 nM (pChEMBL 7.579999923706055)
Descriptors: MW 339.55, ALogP 5.92, HBA 1, HBD 0, PSA 8.81, QED 0.34
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(I)s3)on2)CC1
InChIKey: WWULQLJZBBUPTO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human fXa assessed as inhibition constant using Cbz-D-Arg-Gly-L-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by spectrofluorometric method
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 574.49, ALogP 5.61, HBA 6, HBD 1, PSA 63.3, QED 0.3
Compound (SMILES): Cc1nc2cnc3ccc(-c4ccc(O)cc4Cl)cc3c2n1C1CCN(C)CC1
InChIKey: FOPODVSSIYWYHT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Kinase/Tyr 6 peptide as substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 385.8 nM (pChEMBL 6.409999847412109)
Descriptors: MW 406.92, ALogP 5.19, HBA 5, HBD 1, PSA 54.18, QED 0.5
Compound (SMILES): C[C@@H]1CN(Cc2ccc(C(=O)NO)cc2)C[C@H](C)N1Cc1cccc(Cl)c1
InChIKey: WTLPSCUZQRKXJR-IYBDPMFKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 387.91, ALogP 3.55, HBA 4, HBD 2, PSA 55.81, QED 0.61
Compound (SMILES): C#CCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N2CCC(C(=O)OC)CC2)cc1
InChIKey: FMBRAYUCAAUXJJ-UHFFFAOYSA-N
Target: Pteridine reductase, putative (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q581W1
Assay: Inhibition of recombinant Trypanosoma brucei PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 474.53, ALogP 1.25, HBA 10, HBD 2, PSA 153.45, QED 0.39
Compound (SMILES): CCC(C)Oc1cc(NC(=O)/C(C#N)=C(/C)O)c(F)cc1-c1cccc(C(F)(F)F)c1
InChIKey: HFXRJLLAJRGFLY-LGMDPLHJSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human N-terminal SUMO-tagged DHODH expressed in Escherichia coli BL21(DE3) using dihydroorotate substrate by DCIP based microplate reader analysis
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 436.41, ALogP 5.98, HBA 4, HBD 2, PSA 82.35, QED 0.25
Compound (SMILES): COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)N5CCN(C)CC5)cc4)cc3c21
InChIKey: YTCRJHIMZUSMBR-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) by FRET assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 474.57, ALogP 2.98, HBA 7, HBD 1, PSA 84.63, QED 0.48
Compound (SMILES): C[C@H]1C[C@@H](N(C)C)CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)n2)C1
InChIKey: HPQGUGFUKNXBFU-MBSHLRGSSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of N-terminal thioredoxin-His6 tagged human BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 574.08, ALogP 4.72, HBA 9, HBD 2, PSA 87.55, QED 0.45
Compound (SMILES): CN1CCC(N(C)c2ccc(NC(=O)c3cc(C(=O)c4c(Cl)ccc(Cl)c4F)c[nH]3)cn2)CC1
InChIKey: LWNUSKPVZMKRBD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 (unknown origin) using K-5FAM-LVEPLTPSGEAPNQ-COOH as substrate incubated for 2 hrs in presence of ATP by IMAP-FP assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 504.39, ALogP 4.87, HBA 5, HBD 2, PSA 81.33, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)NC1CCN(Cc2ccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)cc2)CC1
InChIKey: KYKOIMZZEJVBFT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 492.6, ALogP 4.75, HBA 4, HBD 3, PSA 86.46, QED 0.49
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2c(=O)cc(CCC)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: SKSHBPHZKKWMND-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Covalent inhibition of recombinant recombinant human GST-tagged JAK3(781 to 1124 residues) expressed in baculovirus expression system incubated for 1 hr in the presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.69, ALogP 4.42, HBA 9, HBD 2, PSA 104.62, QED 0.27
Compound (SMILES): COc1cc2ncnc(N3CCC(CN4CCc5ccccc5C4)C3)c2cc1OC
InChIKey: ITEOZYPWUUMVMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DAPT from human 5-HT1A receptor expressed in CHO-K1 cells membrane by scintillation counter analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 404.51, ALogP 3.53, HBA 6, HBD 0, PSA 50.72, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIKey: IEXWMNSFSMGOMK-FNORWQNLSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK-peptide as substrate incubated for 30 mins in presence of [gamma-33P]-ATP
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 439.49, ALogP 2.19, HBA 6, HBD 2, PSA 111.04, QED 0.48
Compound (SMILES): CC(O)(c1cc(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)ccn1)C1CC1
InChIKey: KAXFFIXHXVECSY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 461.57, ALogP 5.06, HBA 8, HBD 2, PSA 94.32, QED 0.48
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(=O)CCCCCC(=O)NO)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: AQYLLAKYWMVLMY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 30 mins by multimode microplate reader analysis
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 656.79, ALogP 4.02, HBA 9, HBD 4, PSA 165.55, QED 0.1
Compound (SMILES): CCc1c(-c2csc(CN3CCNCC3)n2)[nH]c(C)c1C(C)=O
InChIKey: CWHYBFBVUSCTHI-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 332.47, ALogP 2.62, HBA 5, HBD 2, PSA 61.02, QED 0.83
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: NHEHKBQEVGFEPF-QISHOAFXSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12D mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1982.38
Compound (SMILES): O=C(Nc1ccc(Oc2cnc3[nH]ccc3c2)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: YVUMKVQAQIUEKL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) assessed as inhibition rate
Measurement: IC50 = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 412.37, ALogP 6.02, HBA 3, HBD 3, PSA 79.04, QED 0.38
Compound (SMILES): COc1ccc(OCc2nc(CN(CC(C)C)C(=O)c3ccc4c(c3)OCO4)cs2)cc1
InChIKey: CXYVYIBATAZISJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuchE (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 454.55, ALogP 4.76, HBA 7, HBD 0, PSA 70.12, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)C=C2CCN(Cc3cnc(NC(C)=O)s3)CC2)cc1
InChIKey: LXUWDDYPJUVINL-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human recombinant OGA pretreated for 20 mins followed by 4-Methylumbelliferyl N-acetyl-(3-D-glucosaminide substrate addition by fluorometer
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 414.53, ALogP 2.95, HBA 6, HBD 2, PSA 83.56, QED 0.68
Compound (SMILES): CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(C)ccnc3Cl)cc2F)c1=O
InChIKey: XEDJGCIOZDHXOR-JTQLQIEISA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His fused human DHODH expressed in Escherichia coli using DHO as substrate by DCIP absorbance based colorimetry assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 518.86, ALogP 3.02, HBA 9, HBD 2, PSA 124.16, QED 0.36
Compound (SMILES): Cc1nc2cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)cc3c2n1C1CCN(CN(C)C)CC1
InChIKey: UMHUIFOWXDUSGE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Kinase/Tyr 6 peptide as substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 484.43, ALogP 5.73, HBA 6, HBD 1, PSA 57.42, QED 0.4
Compound (SMILES): Cc1c(-c2ccc(N3CCOCC3)cc2)cc(C(F)F)c2cn(C(C(=O)Nc3nccs3)c3ncn4c3C[C@@H](F)C4)nc12
InChIKey: KSCFIHWKOFXWCE-FOEZPWHWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 607.66, ALogP 5.56, HBA 9, HBD 1, PSA 90.1, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NN(CCC(N)=O)C(=O)CBr
InChIKey: OAZDFUQGUJOVLR-HNNXBMFYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli BL21 DE3 using FAM-KTSAVLQSGFRKMEK-TAMRA fluorogenic peptide as substrate preincubated for 1 hr followed by substrate addition measured after 30 mins by FRET assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 471.35, ALogP 1.46, HBA 5, HBD 3, PSA 130.83, QED 0.35
Compound (SMILES): C=CC(=O)N1CCC(CNc2ncnc3[nH]cc(C(=O)N4CC(Oc5ccc6ccccc6c5)C4)c23)CC1
InChIKey: JQEDEQAGAOVIPS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 510.6, ALogP 3.85, HBA 6, HBD 2, PSA 103.45, QED 0.37
Compound (SMILES): O=C(N[C@H]1CCCNC1)c1cccc(Nc2ncc(C(F)(F)F)c(NCc3ccc(F)cc3)n2)c1
InChIKey: CFONCXPZRIAORQ-IBGZPJMESA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 488.49, ALogP 4.47, HBA 6, HBD 4, PSA 90.97, QED 0.37
Compound (SMILES): Cn1nccc1-c1ccc2nc(-c3cccc4[nH]ccc34)nc(N3CCC(N)C3)c2c1
InChIKey: WRHJBCYYQYSXSA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant full length ATR using GST-cMyc-p53 as substrate incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.5, ALogP 3.72, HBA 6, HBD 2, PSA 88.65, QED 0.47
Compound (SMILES): Cc1cc2ncnn2cc1Nc1ncc2c(n1)N(C1CCOCC1)CC(=O)N2
InChIKey: LCIOTONDDRFEAE-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human native full length DNA-PK by ADP-Glo assay
Measurement: IC50 = 7.06 nM (pChEMBL 8.149999618530273)
Descriptors: MW 380.41, ALogP 1.51, HBA 9, HBD 2, PSA 109.57, QED 0.7
Compound (SMILES): CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3ncc4cccnc43)[C@H](C)C2)cn1
InChIKey: OHCHSHBZTNEQGO-CQSZACIVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells co-expressing Galpha15 incubated for 10 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 532.55, ALogP 3.5, HBA 10, HBD 0, PSA 102.16, QED 0.37
Compound (SMILES): CCS(=O)(=O)n1cc2c3ccc(cc31)OCCCCCCOc1cc(c(C)cc1N1CCOCC1)Nc1ncc(Cl)c-2n1
InChIKey: SOZJLUNPQMFFFL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 626.18, ALogP 6.17, HBA 10, HBD 1, PSA 107.81, QED 0.29
Compound (SMILES): CNC(=O)N(c1ccc(S(=O)(=O)Nc2ccon2)cn1)c1cc(Cl)c(-c2cc(F)c(F)c(F)c2)cc1OC
InChIKey: WHOWXVBOSLJPQY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 30 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 567.93, ALogP 5.09, HBA 7, HBD 2, PSA 126.66, QED 0.3
Compound (SMILES): Cn1cccc1C(=O)N1CCN(C(=O)Nc2ccc(N3CCC(C(=O)N4CCN(c5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)CC1
InChIKey: BNWOEWUWHFLSPN-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Binding affinity to recombinant human H-PGDS incubated for 1 hrs by competitive fluorescence polarization assay
Measurement: IC50 = 78.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 763.86, ALogP 1.98, HBA 10, HBD 2, PSA 167.92, QED 0.36
Compound (SMILES): CN1C(=O)CCC(N2C(=O)c3cccc(NCC(=O)NCCCOc4ccc(NC(=O)c5ccc(CN(C(=O)c6ccc7c(c6)OCC(=O)N7)C6CC6)cc5)nc4)c3C2=O)C1=O
InChIKey: KIWZYPNBTSXEET-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to N-terminal GST-tagged human NSD2 PWWP1 domain (208 to 369 residues) expressed in Escherichia coli BL2I (DE3) cells assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 842.87, ALogP 3.21, HBA 12, HBD 4, PSA 225.75, QED 0.1
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: XLIDKHYSMCDAHF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 524.62, ALogP 3.03, HBA 8, HBD 2, PSA 133.38, QED 0.25
Compound (SMILES): CN1CCN(CCCN2CCCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc32)CC1
InChIKey: GIHZPTQRLOCQDO-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red from SNAP-tagged human V2 receptor expressed in HEK293 cells measured after 1 hr by HTRF assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 587.77, ALogP 6.1, HBA 5, HBD 1, PSA 59.13, QED 0.27
Compound (SMILES): CC(=O)OCC1=CC[C@@H]2C(C(=O)Nn3cccc3)=CO[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]12
InChIKey: HUZMDICXBVXIJL-RYOJAMIISA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XOD assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by microplate reader analysis
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 648.62, ALogP 1.02, HBA 15, HBD 1, PSA 193.22, QED 0.2
Compound (SMILES): C[C@@]1(c2nc(-c3ccc(F)cn3)cs2)CC[C@@](C)(S(C)(=O)=O)C(N)=N1
InChIKey: LZVIVSINWJIMMG-JKSUJKDBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 382.49, ALogP 2.51, HBA 7, HBD 1, PSA 98.3, QED 0.88
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccccc3)c(F)c2)[C@H]1NC(C)=O
InChIKey: AVHWBHRPLVBGIB-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 7.59 nM (pChEMBL 8.119999885559082)
Descriptors: MW 468.57, ALogP 4.44, HBA 4, HBD 3, PSA 87.66, QED 0.48
Compound (SMILES): C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1cccc(Cl)c1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: SELXTSKXIOIWNE-BFDHNVDPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP fused SARS-CoV2 main protease transfected in HEK293T/17 cells incubated for 72 hrs by fluorescence based flow cytometry analysis
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 635.2, ALogP 3.8, HBA 7, HBD 4, PSA 151.93, QED 0.23
Compound (SMILES): CCN1CCC(Oc2nc(N3CCC4(CC3)CN(C(=O)/C=C/CN3CCOCC3)C4)c3cc(Cl)c(-c4c(C)ccc5[nH]ncc45)c(F)c3n2)CC1
InChIKey: WTSOIGREFPINNR-SNAWJCMRSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated Avi-tagged GDP-bound KRAS G12C mutant (1 to 185 residues) (unknown origin) assessed as inhibition of KRAS G12C mutant/SOS/GST-tagged c-Raf complex formation incubated for 1 hr and measured by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 717.29, ALogP 5.45, HBA 9, HBD 1, PSA 102.95, QED 0.24
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C2=CCN(S(=O)(=O)Cc3ccc(OC(F)(F)F)cc3)CC2)cc1O
InChIKey: MVSHGLCACIWIQM-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (181 to 426 residue) (unknown origin) measured by fluorescence polarization assay
Measurement: IC50 = 6.55 nM (pChEMBL 8.180000305175781)
Descriptors: MW 515.47, ALogP 2.12, HBA 7, HBD 3, PSA 146.13, QED 0.48
Compound (SMILES): CC(NC(=O)c1ccc2cc1OCCOCCNc1ccn3ncc-2c3n1)c1ccccc1
InChIKey: NNYPDLBHTFUSIR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of human N-terminal His-tagged/ TEV cleavage fused DRAK1 (39 to 369 residues) expressed in Escherichia coli using KKLNRTLSFAEPG peptide as substrate in presence of [gamma-33P]ATP by radiometric based scintillation proximity assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 443.51, ALogP 3.71, HBA 7, HBD 2, PSA 89.78, QED 0.5
Compound (SMILES): CC1(N)CCN(c2nc3[nH]nc(-c4cccnc4C(F)(F)F)c3c(=O)[nH]2)CC1
InChIKey: RNRHLJAXSOUSCJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal his6-tagged wild type recombinant human SHP2 (1 to 597 residues) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 6,8-difluoro-4-methylumbelliferyl phosphate as substrate pretreated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 3609 nM (pChEMBL 5.440000057220459)
Descriptors: MW 393.37, ALogP 2.04, HBA 6, HBD 3, PSA 116.58, QED 0.61
Compound (SMILES): CCC(C)n1ccc2ccc(C3=CN(C)C(=O)C4NC=CC34)cc21
InChIKey: UXMBKZASUROHNU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged full length recombinant BRD4 (unknown origin) (21 to 153 residues) using SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 321.42, ALogP 3.53, HBA 3, HBD 1, PSA 37.27, QED 0.94
Compound (SMILES): COc1ccc(-c2cn3ccc(NCCCN4CCCC4)cc3n2)c(OC)c1
InChIKey: LLPMYOBLKXBYRR-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue hTLR9 cells assessed as inhibition of CpGB-induced NFkappaB activation preincubated with compound for 1 hrs followed by CpGB addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 380.49, ALogP 3.92, HBA 6, HBD 1, PSA 51.03, QED 0.6
Compound (SMILES): FC(F)(F)c1ccc(/C=C/c2nc(Cn3ccc4cc(-c5ccccc5Br)ccc43)co2)cc1
InChIKey: YFFJOYPDJLFBBC-KPKJPENVSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 incubated for 25 mins by ADP-Glo reagent based microplate reader analysis
Measurement: IC50 = 9280 nM (pChEMBL 5.03000020980835)
Descriptors: MW 523.35, ALogP 8.3, HBA 3, HBD 0, PSA 30.96, QED 0.23
Compound (SMILES): NC1=C(CCNC(=O)c2ccccc2)C(=O)N(Cc2ccc(C(=O)Nc3ccccc3N)cc2)C2=NCCN21
InChIKey: ASMPKFJHQFXYAE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc fluorogenic peptide as substrate preincubated for 10 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 523.6, ALogP 2.53, HBA 7, HBD 4, PSA 146.15, QED 0.33
Compound (SMILES): CC(C)c1cc(C(=O)N2CC[C@@H](NC(=O)N3CCSCC3)C2)n[nH]1
InChIKey: QDYWCSBUABFPPK-GFCCVEGCSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) incubated for 30 mins by HRTF assay
Measurement: IC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 351.48, ALogP 1.51, HBA 4, HBD 2, PSA 81.33, QED 0.86
Compound (SMILES): Cc1c(C(=O)N2CCC(c3ncc[nH]3)CC2)n[nH]c1-c1ccc(Cl)cc1
InChIKey: GPKAQHBCKHPSSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5-HT2B assessed as inhibition constant in microplate beta scintillation counter analysis
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 369.86, ALogP 3.78, HBA 3, HBD 2, PSA 77.67, QED 0.74
Compound (SMILES): CCC(=O)N1CCC(NC(=O)NC23CC4CC(C)(CC(C2)c2ccccc24)C3)CC1
InChIKey: TVVQOZPJEHXDMH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using Nonfluorescent Cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate incubated for 5 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 409.57, ALogP 4.29, HBA 2, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): N#Cc1cc(-c2nccc(C(=O)O)n2)ccc1OCC1CCCCC1
InChIKey: LWFTUTUEMUXAHE-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition by UV spectrophotometric analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 337.38, ALogP 3.67, HBA 5, HBD 1, PSA 96.1, QED 0.89
Compound (SMILES): C[C@]12CCC=C(CO)C1=CC1C(C2)OC(=O)C1CNCCCCCCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: MMNNXVUSJVXEKP-QGVSNHLOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in presence of NAD+ by ELISA
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 753.92, ALogP 5.07, HBA 8, HBD 3, PSA 144.93, QED 0.15
Compound (SMILES): O=C1C[C@H](C(=O)NC(c2ccc(F)c(Cl)c2)c2ccc(F)c(C(F)(F)F)n2)CN1
InChIKey: VVNDRVPPZFQJLX-HJULIUOESA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.8 channel stably expressed in HEK293 cells assessed as sodium current flow at holding potential of -90mV by whole-cell voltage clamp assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 433.76, ALogP 3.37, HBA 3, HBD 2, PSA 71.09, QED 0.73
Compound (SMILES): CN(C)CCNc1nc(Nc2cccc(S(=O)(=O)N3CCN(C)CC3)c2)nc2ccccc12
InChIKey: XCRASJZICJTURZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 using [3H]cGMP as substrate incubated for 10 mins by liquid scintillation counter analysis
Measurement: IC50 = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 469.62, ALogP 2.28, HBA 8, HBD 2, PSA 93.7, QED 0.52
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2cccc([N+](=O)[O-])c2)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2S1(=O)=O
InChIKey: FMDZMBGNKJHYLG-SVFBPWRDSA-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 ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 45 to 75 mins followed by substrate addition measured after 6 mins by SPE-MS inhibition assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 517.52, ALogP 0.95, HBA 9, HBD 1, PSA 162.22, QED 0.23
Compound (SMILES): C=CC(=O)Nc1cc(N2CCN(CC)CC2)cc(OC)c1Nc1cc2c(cn1)cc(-c1c(Cl)c(OC)cc(OC)c1Cl)c(=O)n2CC
InChIKey: PHVJMXAZIOXFEO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 96.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 681.62, ALogP 6.43, HBA 10, HBD 2, PSA 110.19, QED 0.17
Compound (SMILES): Cc1cc(CC(=O)O)cc(OCCC2CCN(c3nc4ccc(Cl)cc4s3)CC2)c1
InChIKey: ZPVDMEPVFBETQM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of Gal4-fused human PPARalpha expressed in CHO cells co expressing pG5-Luc reporter
Measurement: EC50 = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 444.98, ALogP 5.57, HBA 5, HBD 1, PSA 62.66, QED 0.52
Compound (SMILES): CCn1c(CO)nn(-c2nc(OC3CC(F)(F)C3(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O
InChIKey: LVMFONOWNHDBJA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His fused human DHODH expressed in Escherichia coli using DHO as substrate by DCIP absorbance based colorimetry assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 551.83, ALogP 3.55, HBA 8, HBD 2, PSA 111.27, QED 0.43
Compound (SMILES): COc1ccc(C2(C(=O)N3CS(=O)(=O)C[C@@H]3C(=O)Nc3cccc4[nH]ncc34)CCCC2)cc1
InChIKey: VWZAAFMUYDNGED-OAQYLSRUSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of N-terminal His tagged human EP300 (1159-1666 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H4 (1 to 25)-GSGSK peptide as substrate incubated for 1 hr by AlphaLISA assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 482.56, ALogP 2.61, HBA 6, HBD 2, PSA 121.46, QED 0.58
Compound (SMILES): COc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccc(Cc4ccccc4)cc3)cc12
InChIKey: DFTJBCOEWZOUPK-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at wild type human TR alpha LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of N-terminal biotinylated coactivator SRC2-3 peptide recruitment by alphascreen assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 458.47, ALogP 4.15, HBA 6, HBD 3, PSA 117.98, QED 0.36
Compound (SMILES): CCc1cc2ncc(CN3CC4(C3)CN(c3ccc(C(=O)NC)nc3)C4)cc2[nH]c1=O
InChIKey: UWTWKRHBLDCXHT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 418.5, ALogP 1.56, HBA 6, HBD 2, PSA 94.22, QED 0.65
Compound (SMILES): O=C1NC(NC2CCNCC2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: QGGNWMQODZFHNG-GHXNOFRVSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 314.35, ALogP 0.58, HBA 6, HBD 3, PSA 83.98, QED 0.7
Compound (SMILES): COc1ccc(/C=C2\SC(=S)NC2=O)cc1C#C[Si](C(C)C)(C(C)C)C(C)C
InChIKey: GCKUGLSUKBANEN-MOSHPQCFSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of FLAG-tagged full-length human recombinant DYRK1A (127 to 485 residues) expressed in Escherichia coli assessed as reduction in autophosphorylation at Ser97 residue by Western blot analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 431.7
Compound (SMILES): COc1ccc(C)cc1C1(C(=O)NS(=O)(=O)c2cccc3nc(C)ccc23)CC1c1cccc(C(F)(F)F)c1
InChIKey: NMJHKGBZHSCYIO-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Modulation of homozygous F508del/F508del CFTR mutant in HBE cells incubated for 18 to 24 hrs by trans-epithelial current clamp assay
Measurement: EC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 554.59, ALogP 5.81, HBA 5, HBD 1, PSA 85.36, QED 0.33
Compound (SMILES): Cc1nc2c(C(=O)N3CCN(c4ccccn4)CC3)cnn2c(C)c1Cc1ccccc1Cl
InChIKey: WISHKQPGBPAPMF-UHFFFAOYSA-N
Target: RuvB-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y265
Assay: Inhibition of full length recombinant His6 tagged human RUVBL1 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 460.97, ALogP 3.95, HBA 6, HBD 0, PSA 66.63, QED 0.46
Compound (SMILES): CCCCCC[Si](C)(C)c1cc(O)c(C2CCCCCC2)c(OC)c1
InChIKey: BUFQZWMZRIKAOK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 182.34 nM (pChEMBL 6.739999771118164)
Descriptors: MW 362.63
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)cc1O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: VGABDKZKZANIFB-AZGAKELHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 2.42 nM (pChEMBL 8.619999885559082)
Descriptors: MW 557.63, ALogP 3.05, HBA 8, HBD 4, PSA 170.31, QED 0.19
Compound (SMILES): COc1ccc(Cc2nnc(Cc3c[nH]c4cc(F)ccc34)n2CCCc2c[nH]cn2)cc1
InChIKey: LYMDSJLOXOXMHN-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 5304 nM (pChEMBL 5.28000020980835)
Descriptors: MW 444.51, ALogP 4.44, HBA 5, HBD 2, PSA 84.41, QED 0.35
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nc4ccccc4s3)CS[C@H]12
InChIKey: DDIGEYGVQXHQTC-GXTWGEPZSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of bacterial NDM-1 (unknown origin)
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 394.5, ALogP 2.66, HBA 7, HBD 1, PSA 79.73, QED 0.62
Compound (SMILES): CCOc1ccc(C(=O)Oc2cnccc2C2CCN(c3ccccc3)CC2)cc1
InChIKey: IEQCYOUCXRWLJI-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of Alexa fluor 647 labeled kinase tracer binding to human CDK8/cyclin C incubated for 1 hr by FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 144.1 nM (pChEMBL 6.840000152587891)
Descriptors: MW 402.49, ALogP 5.08, HBA 5, HBD 0, PSA 51.66, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2cncc(-c3ccc(C(=O)N4CCNCC4)cc3)c2)cc1
InChIKey: YWGNVCOZCXFVOR-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed in Baculovirus incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 443.51, ALogP 3, HBA 5, HBD 3, PSA 103.43, QED 0.56