lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCn1cc(-c2cccc(Cl)c2)nc1N.Cl
InChIKey: SDIYDPJUJDRIHT-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 stably expressed in HEK293 cells cotransfected with secreted alkaline phosphatase assessed as induction of NFkappaB activation by quanti-blue SEAP reporter gene-based spectrophotometric method
Measurement: EC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 263.77, ALogP 3.98, HBA 3, HBD 1, PSA 43.84, QED 0.83
Compound (SMILES): COc1ccc(Cl)cc1-c1n[nH]cc1NC(=O)c1cnn2cccnc12
InChIKey: XKKAUOWCTRTUPH-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 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 368.78, ALogP 3.03, HBA 6, HBD 2, PSA 97.2, QED 0.58
Compound (SMILES): CCCS(=O)(=O)N1CCOc2ccc(-c3cc(-c4ccc(N5CCNCC5)cc4)cnc3N)cc21
InChIKey: WKTLXYXOPICQKS-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK293 cells coexpressing NFkappaB-SEAP reporter measured after 7 to 9 hrs by HEKBIue reporter assay
Measurement: IC50 = 1011 nM (pChEMBL 6)
Descriptors: MW 493.63, ALogP 3.35, HBA 7, HBD 2, PSA 100.79, QED 0.54
Compound (SMILES): CC#CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1
InChIKey: OGMQDTCYGLFVAY-LJQANCHMSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 399.45, ALogP 2.92, HBA 5, HBD 2, PSA 87.22, QED 0.66
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C(CCO)N1CCC2(CC1)COc1cc(C(F)(F)F)ccc12
InChIKey: FUUDCDQXGJNLCG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human SKOV3 cells
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 468.9, ALogP 4.47, HBA 4, HBD 2, PSA 61.8, QED 0.68
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccc(F)cc4C)cc23)c1F
InChIKey: MUOOCOLQVNUDSW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 488.49, ALogP 4.73, HBA 5, HBD 2, PSA 104.81, QED 0.37
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]3[C@@H](F)[C@H](n4cnc5c(O)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]2[C@H]1F
InChIKey: SQYPPHVIIQBZKA-QPMBAPTHSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of STING in human THP-1-Dual cells assessed as induction of type I IFNs by measuring stimulation of IRF pathway incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 663.38, ALogP 0.44, HBA 18, HBD 4, PSA 263.43, QED 0.21
Compound (SMILES): Cn1ccc(=O)[nH]c1=O
InChIKey: XBCXJKGHPABGSD-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN-thalidomide binding domain expressed in Escherichia coli by measuring baseline corrected normalized fluorescence by MST based assay
Measurement: Ki = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 126.11, ALogP -0.93, HBA 3, HBD 1, PSA 54.86, QED 0.49
Compound (SMILES): Cc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1NC(=O)c1ccc(Cl)o1
InChIKey: FXAOEVFPRRRJBW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 402.81, ALogP 4.38, HBA 4, HBD 1, PSA 79.62, QED 0.77
Compound (SMILES): CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)c(F)c3)CC2)nc1-c1ccc(OC)cc1
InChIKey: LKVRDQOTUSDFNR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human serum using butyrylthiocholineiodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 167.9 nM (pChEMBL 6.78000020980835)
Descriptors: MW 571.63, ALogP 3.25, HBA 9, HBD 1, PSA 131.03, QED 0.4
Compound (SMILES): C[C@@H](O)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: BDAPTFBNJVNHOV-OLZOCXBDSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 337.43, ALogP 2.84, HBA 5, HBD 4, PSA 85.86, QED 0.59
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nnc3ccc(C(F)(F)F)cc3c2=O)cc1
InChIKey: GMLBGSJQDOOBRU-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 390.37, ALogP 3, HBA 5, HBD 1, PSA 76.88, QED 0.74
Compound (SMILES): COc1ccc(-c2ccccc2N2CCN(C[C@@H](O)COc3ccc(-c4cn5ccccc5n4)cc3)CC2)cc1
InChIKey: UMIUFZIZERXHBB-HHHXNRCGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A expressed in human HEK293 cells assessed as inhibitory constant incubated for 60 mins by radioligand binding assay
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 534.66, ALogP 5.24, HBA 7, HBD 1, PSA 62.47, QED 0.28
Compound (SMILES): CCC(=O)N(CCN1CCC(Cc2ccccc2)CC1)c1ccc(OC)cc1
InChIKey: VFEPFPPVBQXPEK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphin from human mu opioid receptor expressed in CHO cell membrane incubated for 150 mins by liquid scintillation counting method
Measurement: Ki = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 380.53, ALogP 4.39, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): C[C@H]1CN(CC[C@H]2CC[C@H](NC(=O)N3CCCC3)CC2)CCc2ccc(Cl)cc21
InChIKey: ORDRIDLDACAQJO-IPJJNNNSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 418.03, ALogP 5.06, HBA 2, HBD 1, PSA 35.58, QED 0.74
Compound (SMILES): COc1ccc2cc(C(=O)NCCN(C)C)oc2c1.CS(=O)(=O)O
InChIKey: QYDNZUNQDSSNPX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate incubated for 5 mins followed by NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 7840 nM (pChEMBL 5.110000133514404)
Descriptors: MW 262.31, ALogP 1.73, HBA 4, HBD 1, PSA 54.71, QED 0.89
Compound (SMILES): CC(C)(C)C(=O)Nc1cncc(-c2cc3c(-c4nc5c(-c6ccc(F)s6)nccc5[nH]4)n[nH]c3cn2)c1
InChIKey: DIMYRBAELOETSV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 512.57, ALogP 5.81, HBA 7, HBD 3, PSA 125.13, QED 0.27
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4cc(OC)ccc4n3)C2)cc1
InChIKey: YUBUDGLTAQSHRH-LJQANCHMSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 431.5, ALogP 3.48, HBA 6, HBD 2, PSA 96.45, QED 0.58
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cn2c1-c1cccnc1
InChIKey: CBTXPFCDBMXHRU-NSHDSACASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110delta/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 374.38, ALogP 2.95, HBA 8, HBD 2, PSA 117.81, QED 0.56
Compound (SMILES): Cc1cc(N2C(=O)c3cccc(Cl)c3C2=O)c(F)cc1NC(=O)c1occc1C
InChIKey: WDSSTGDHZQHXBN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 412.8, ALogP 4.74, HBA 4, HBD 1, PSA 79.62, QED 0.63
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)c(F)c2)cc1
InChIKey: ODKHJVBQRWOSHU-MHZLTWQESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human recombinant full length GPR40 overexpressed in human HEK293 cells assessed as increase in intracellular calcium level measured over 3 mins by calcium 4 dye based FLIPR assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 509.62, ALogP 6.55, HBA 3, HBD 1, PSA 49.77, QED 0.35
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1cccnc1
InChIKey: POHBYNJAHXDZRS-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins microplate spectrophotometry analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 276.26, ALogP 1.44, HBA 6, HBD 0, PSA 77.74, QED 0.53
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3cccc(F)n3c2=O)cc1
InChIKey: MREMNGHSERFKRN-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 328.35, ALogP 1.82, HBA 5, HBD 1, PSA 68.4, QED 0.74
Compound (SMILES): COc1cc2onc(C)c2cc1NS(=O)(=O)c1cc(Br)ccc1OC
InChIKey: KVGNGFGTOSOVPB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant incubated for 1 hr by isothermal titration calorimetry
Measurement: Kd = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 427.28, ALogP 3.72, HBA 6, HBD 1, PSA 90.66, QED 0.67
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)on2)ccc1Nc1ncnc2c1OCCN2
InChIKey: NDSWVFLWLKSVRR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET V804M mutant using KKKVSRSGLYRSP as substrate incubated for 15 mins followed by Mg/ATP addition and measured after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 423.48, ALogP 4.26, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): CN1CCC[C@H]1CNC(=O)c1cc(-n2cc(NC(=O)Nc3ccccc3Cl)cn2)cs1
InChIKey: ICEHLXOJLXPHOH-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate after 22 mins in presence of ATP by HTRF assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 458.98, ALogP 4.06, HBA 6, HBD 3, PSA 91.29, QED 0.52
Compound (SMILES): Cc1ccc(Nc2cc(N3CCC[C@@H](N)C3)nc3ccnn23)c(N)c1
InChIKey: LYBROCKKOHOBBQ-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.43, ALogP 2.29, HBA 7, HBD 3, PSA 97.5, QED 0.63
Compound (SMILES): Cc1ccc(-c2cnc(N[C@@H]3CCN(C)C[C@H]3C(=O)NC3CCCCC3)c3[nH]c(=O)c(C)cc23)s1
InChIKey: OZGWWNMMCOWJJN-FGZHOGPDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 493.68, ALogP 4.45, HBA 6, HBD 3, PSA 90.12, QED 0.49
Compound (SMILES): c1ccc(-c2ncc(-c3cnc(-c4cccnc4)s3)cn2)cc1
InChIKey: AXLASLHGUVHZKD-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of HPGDS (unknown origin) assessed as reduction in reduction in LPS-induced PGD2 level by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 316.39, ALogP 4.33, HBA 5, HBD 0, PSA 51.56, QED 0.56
Compound (SMILES): C[C@]1(O)CC[C@H](c2cccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c32)CC1
InChIKey: UWGQTQNIPQDTSH-YWTKSJFSSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 473.54, ALogP 5.22, HBA 5, HBD 4, PSA 85.86, QED 0.42
Compound (SMILES): c1cnc2[nH]cc(-c3ccc4nccc(-c5ccncc5)c4c3)c2c1
InChIKey: HPJWCXWPUZTJNO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of N-terminal GST tagged human DYRK1B expressed in Sf21 cells incubated for 60 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 322.37, ALogP 4.84, HBA 3, HBD 1, PSA 54.46, QED 0.51
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(OC)n3)cs1)C(C)CC2(C)C
InChIKey: NONHWESJQFIAJQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) by fluorescence-based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 463.61, ALogP 5.45, HBA 9, HBD 1, PSA 82.68, QED 0.41
Compound (SMILES): CC(C)[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H](C)C(=O)NCC(=O)O2
InChIKey: KBZNWUYWTVLQMZ-OIFMFDPVSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 expressed in 293T cells using Ac-KGLGK(Ac)-MCA as substrate incubated for 30 mins in presence of 0.1 mM DTT by fluorescence plate reader assay
Measurement: IC50 = 1008 nM (pChEMBL 6)
Descriptors: MW 486.62, ALogP -0.11, HBA 8, HBD 4, PSA 142.7, QED 0.23
Compound (SMILES): COc1cccc(-c2cnc3c(c2)C=CS(=O)(=O)O3)c1
InChIKey: KXASSMVTZKGURM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 289.31, ALogP 2.45, HBA 5, HBD 0, PSA 65.49, QED 0.79
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2c1
InChIKey: IYEQBMSYFRCOTI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length N-terminal His6-tagged BTK expressed in baculovirus infected Sf9 cells using fluorescein labeled Blk/Lyntide substrate preincubated with enzyme for 60 mins followed by further incubation with substrate and ATP for 120 mins by IMAP assay
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 411.42, ALogP 4.19, HBA 6, HBD 2, PSA 106.1, QED 0.46
Compound (SMILES): CCCCCN(CCCCC)Cc1cc(C(=O)O)ccc1NC(=O)c1cc2cc(F)cc(NC)c2[nH]c1=O
InChIKey: DFZMJDOPWZIKHC-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 524.64, ALogP 5.84, HBA 5, HBD 4, PSA 114.53, QED 0.2
Compound (SMILES): CCOCOC(=O)c1coc2ccc(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIKey: WJLRTDVQPXBODJ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as CRE-driven luciferase reporter incubated for 5.5 hrs and measured by Steady Glow reagent based luminescence assay
Measurement: EC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 513.55, ALogP 5.4, HBA 8, HBD 0, PSA 94.34, QED 0.18
Compound (SMILES): CN1CCN(c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)CC(C)(C)C)c6)nc45)cc23)CC1
InChIKey: XATNVPHIMYUYMR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 523.65, ALogP 4.69, HBA 7, HBD 3, PSA 118.72, QED 0.31
Compound (SMILES): O=C(c1cccn2ccnc12)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIKey: OAATXFVQEMAHDA-SFHVURJKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2R
Measurement: Ki = 1009 nM (pChEMBL 6)
Descriptors: MW 408.41, ALogP 3.81, HBA 5, HBD 0, PSA 59.73, QED 0.52
Compound (SMILES): COc1c(C(Nc2ccccn2)c2ccccc2F)oc(CO)cc1=O
InChIKey: DLQDUSJYXJYAGO-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of FITC-labeled palmitate tracer binding to N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells preincubated for 10 mins followed by FITC-labeled palmitate tracer addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 49900 nM (pChEMBL 4.300000190734863)
Descriptors: MW 356.35, ALogP 2.88, HBA 6, HBD 2, PSA 84.59, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)Nc2cnc3ccc(Br)cc3c2Cl)cc1Cl
InChIKey: MJYSGBOYXWSQKH-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Allosteric inhibition of human wild-type full-length MALT1 (329 to 824 residues) protease activity using Ac-Leu-Arg-Ser-Arg Rh110-dPro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 441.11, ALogP 5.96, HBA 3, HBD 2, PSA 63.25, QED 0.53
Compound (SMILES): C[C@H](CN1CCC[C@@H]1C)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: DBWSFWPXCPNWRZ-NEPJUHHUSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin) using Boc Lys(TFA) as substrate by fluorogenic assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 382.39, ALogP 3.36, HBA 5, HBD 1, PSA 71.26, QED 0.86
Compound (SMILES): CCNc1ncc2c(n1)N(C)CCN(c1cccc(-c3nnc(C)o3)c1)C2
InChIKey: OOWMYUXZLGOTTK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-nisoxetine from human NET expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 365.44, ALogP 2.72, HBA 8, HBD 1, PSA 83.21, QED 0.76
Compound (SMILES): C[C@@H]1CC2N(C)CC3c4cccc(=O)n4CC2(O)C31
InChIKey: IOHRCEONZVRYRI-ZFYNIWDKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR by radioligand competition analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 260.34, ALogP 0.65, HBA 4, HBD 1, PSA 45.47, QED 0.74
Compound (SMILES): CN1CCc2ccc(OCCCN3CCN(c4ccccc4)CC3)cc2C1=O
InChIKey: SJQGLRPDBHCHCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H](+)8-OH-DPAT from rat cerebral cortex 5HT1A receptor measured after 30 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 379.5, ALogP 2.91, HBA 4, HBD 0, PSA 36.02, QED 0.72
Compound (SMILES): N/C(=N/C(=O)NCCNC(=O)CO)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: ADZXLCOSBLJYQO-UFTMZEDQSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at Y1 receptor in human HEL cells assessed as reduction in pNPY-induced calcium mobilization preincubated for 15 mins followed by pNPY stimulation and measured immediately by Fura-2 dye based fluorescence assay
Measurement: IC50 = 0.0912 nM (pChEMBL 10.039999961853027)
Descriptors: MW 617.71, ALogP 0.83, HBA 6, HBD 8, PSA 207.27, QED 0.07
Compound (SMILES): COc1ccc(-c2cnc(Nc3cnc(C#N)cn3)cc2NC[C@@H]2CNCCO2)cc1
InChIKey: WFWOXOUEEDYSLF-SFHVURJKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as abrogation of etoposide-induced G2 checkpoint arrest by ELISA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 417.47, ALogP 2.56, HBA 9, HBD 3, PSA 117.01, QED 0.53
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)Cc4cccc(Cl)c4)cc32)c(C)c1NC(=O)CCl
InChIKey: MXEBZFRTRFQQRP-LQFJMUIISA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 using porcine brain tubulin as substrate incubated for 3 to 5 mins by [gamma32P]ATP based radiometric assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 525.44, ALogP 5.32, HBA 3, HBD 4, PSA 103.09, QED 0.25
Compound (SMILES): Cc1cc(F)ccc1-c1cnc2[nH]nc(C(=O)c3cccc(NS(C)(=O)=O)c3F)c2c1
InChIKey: MAPNRUFOUKOFTR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 442.45, ALogP 3.81, HBA 5, HBD 2, PSA 104.81, QED 0.46
Compound (SMILES): Cc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(N)(=O)=O)cn3)c(=O)n([C@@H](C)C3CC3)c2n1
InChIKey: ILKRYSYMBZSZDW-AWEZNQCLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Reporter Gene Assay: A nuclear receptor transactivation assay is performed to quantitate the ability of test compounds to inhibit RORγ transactivation of a luciferase reporter. A similar assay is described in: Khan et al., Bioorganic & Medicinal Chemistry Letters 23 (2013), 532-536. The system uses transiently transfected HEK 293 cells cotransfected with two plasmids (pGL4.3, luc2P/GAL4UAS/Hygro, and pBIND, Gal4DBD hRORC LBD1-3). The positive control is co-transiently transfected with both plasmids, and the negative control contains the pGL4.3 promoter sequence. Assays are assembled in 384 well plates where transiently transfected cells and test compound at varying concentrations are incubated for 20-24 h.The next day, assays plates are taken out and equilibrated at RT for 20-30 minutes. Bright-Glo Luciferase Assay System is used to detect Luciferase production. After addition of Bright GLO detection reagent, the plates are incubated at RT for 20 minutes. The plates are read on an Envision plate reader to measure luminescence signal. The RLU signal is converted to POC relative to control and blank wells.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 533.62, ALogP 2.45, HBA 11, HBD 2, PSA 171.53, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCc1cc(O)cc(OC)c1O
InChIKey: DGYWHJGJQUGSBA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as reduction in PGE2 level using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 322.49, ALogP 5.96, HBA 3, HBD 2, PSA 49.69, QED 0.35
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cn[nH]c3n2)c(OC(C)C)cc1C1CCN(C)CC1
InChIKey: CWXBESRGEPLREF-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of Tel fused InsR (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 2 to 3 days by Bright-Glo luciferase assay
Measurement: IC50 = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 577.76, ALogP 5.93, HBA 9, HBD 3, PSA 125.13, QED 0.22
Compound (SMILES): CCOC(=O)NC(=S)Nc1sc2c(c1C(=O)OCC)C(C)CCC2
InChIKey: VKQXVXSNVUAIDO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (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 370.5, ALogP 3.81, HBA 6, HBD 2, PSA 76.66, QED 0.62
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccccc2OC(=O)N(C)C)cc1OC
InChIKey: BMFFIVWDQCPCRL-UDWIEESQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 4 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.39, ALogP 2.53, HBA 6, HBD 1, PSA 89.46, QED 0.62
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)C1
InChIKey: AVIWDYSJSPOOAR-CABCVRRESA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA Polymerase 2 CTD phosphorylation at Ser2 residues measured after 6 hrs by immunofluorescence assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 429.95, ALogP 3.81, HBA 5, HBD 2, PSA 88.91, QED 0.77
Compound (SMILES): COc1ccc(N(C(=O)C(F)Cl)C(C(=O)NCCc2ccccc2)c2cccs2)cc1Cl
InChIKey: FUETXMTUQMSGMM-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 in presence of ferrostatin-1
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 495.4, ALogP 5.38, HBA 4, HBD 1, PSA 58.64, QED 0.41
Compound (SMILES): C[C@H](NC(=O)CCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)C(N)=O)C1=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: IWLWPDKTPQNOLB-WGEVGIIOSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing beta-arrestin2-RGFP protein assessed as induction of beta-arrestin2 activation incubated for 15 mins by BRET assay
Measurement: EC50 = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 2862.46
Compound (SMILES): CN1CCN(CCCOc2ccc(N3C(=O)S/C(=C\c4ccc(Oc5ccc(C#N)cc5)cc4)C3=O)cc2)CC1
InChIKey: HACZQYUWEAIJNO-ANYBSYGZSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Allosteric inhibition of IKKbeta (unknown origin) using 5FAM-GRHDSGLDSMK-NH2 as substrate incubated for 10 mins followed by substrate addition and measured immediately by TR-FRET assay
Measurement: IC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 554.67, ALogP 5.61, HBA 8, HBD 0, PSA 86.11, QED 0.25
Compound (SMILES): N#C/N=C1/SCCN1C(=O)c1coc(-c2ccccc2F)n1
InChIKey: XQRBWOYXLQYFLS-SAPNQHFASA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B in human PBMC assessed as reduction in LPS-induced TNFalpha release preincubated for 30 mins followed by LPS stimulation and measured after 18 hrs by TR-FRET assay
Measurement: IC50 = 92800 nM (pChEMBL 4.03000020980835)
Descriptors: MW 316.32, ALogP 2.51, HBA 6, HBD 0, PSA 82.49, QED 0.8
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-n3c(SC)nnc3-c3ccc(F)cc3)ccn2)c(OC)cc1N(C)CCN(C)C
InChIKey: XLUPXFVZMAQDMF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR cytoplasmic domain L858R/T790M mutant (669 to 1210 residues) expressed in baculovirus infected Sf21 cells using biotin-labeled TK substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration and further incubated for 40 mins by HTRF assay
Measurement: IC50 = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 576.7, ALogP 5.06, HBA 10, HBD 2, PSA 100.44, QED 0.18
Compound (SMILES): CCC(=O)N1C[C@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CC[C@@H]1C
InChIKey: OEHZXWKNBGJHOZ-DOTOQJQBSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC assessed as reduction in cell surface CD69 expression preincubated for 1 hr followed by stimulation with goat anti-human IgM F(ab')2 for 18 hrs by immunostaining analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 569.56, ALogP 5.29, HBA 7, HBD 2, PSA 118.51, QED 0.32
Compound (SMILES): CCSc1ccccc1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: UJBQYYTUWOLPJN-VWLOTQADSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 569.76, ALogP 6.87, HBA 6, HBD 3, PSA 99.77, QED 0.11
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(Cl)s1
InChIKey: VTQVJOQTJIYQIX-LFYBBSHMSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase in presence of Escherichia coli type 1 NfsB nitroreductase
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 299.69, ALogP 2.67, HBA 6, HBD 1, PSA 97.74, QED 0.53
Compound (SMILES): O=c1cc(OCCCCCCn2cc(Cn3nc4ccccc4n3)nn2)c2ccccc2o1
InChIKey: HIJJUVYESOLYLA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 444.5, ALogP 3.82, HBA 9, HBD 0, PSA 100.86, QED 0.24
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc(F)cc5)c4c3)cc2)CC1
InChIKey: SUPZVZQEPMOPLN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Radiometric Filter Plate MLK3 Assay: 200 ng (130 nM) MLK3 (Dundee, DU8313) was incubated with 1 μM inactive MKK7b (Dundee, DU703) in the presence of 2 μM cold ATP (Km) and 0.5 μCi/assay 33P ATP and appropriate concentrations of compounds. After a twenty minute incubation, the reactions were washed through filter plates and read on a scintillation counter.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.5, ALogP 4.78, HBA 3, HBD 1, PSA 35.16, QED 0.54
Compound (SMILES): CCO[C@@H]1CCCC[C@@H]1Nc1cc2c(cn1)N(C)C(=O)c1ccccc1N2C
InChIKey: VQLWIRLELDNISR-OXJNMPFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human PBMC assessed as reduction in LPS-induced TNFalpha secretion preincubated for 1 hr followed by LPS-stimulation and measured after 20 hrs by magnetic beads technique based assay
Measurement: EC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 380.49, ALogP 4.2, HBA 5, HBD 1, PSA 57.7, QED 0.86
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)c(-c3ccc(N(C)C)cc3)c2)[nH]1)C(C)C.Cl.Cl
InChIKey: VUZGGQLEFRAGSK-RVKOZSAISA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 3a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 864.02, ALogP 6.74, HBA 9, HBD 4, PSA 177.88, QED 0.1
Compound (SMILES): Cn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCCCCCCC(=O)NO)[nH]c2c1=O
InChIKey: JETVWIPZDARZAN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) by fluorescence based assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 502.57, ALogP 4.51, HBA 6, HBD 4, PSA 125.45, QED 0.14
Compound (SMILES): O=[N+]([O-])CC(c1ccoc1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: AMJKUIYPGKAXMQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced inhibition of forskolin-stimulated cAMP production preincubated for 30 mins followed by CP55940 addition and measured after 60 mins by Hit-hunter assay
Measurement: EC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 332.36, ALogP 4.84, HBA 3, HBD 1, PSA 72.07, QED 0.42
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)c(C)c1
InChIKey: SNEOQNDRTVGPGR-GOSISDBHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 401.47, ALogP 3.39, HBA 5, HBD 2, PSA 87.22, QED 0.64
Compound (SMILES): CC(C)(O)CN(C[C@H](O)[C@@H](N)c1ccccc1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: PYQRNCANJYCFSS-ROUUACIJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells cotransfected with Notch1-VP16-GAL4 fusion and Gal4 luciferase reporter plasmid incubated for 24 hrs by luciferase reporter gene assay luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.38, ALogP 2.82, HBA 5, HBD 3, PSA 103.86, QED 0.58
Compound (SMILES): C[C@@H](O)C(=O)N1C[C@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CC[C@@H]1C
InChIKey: XFWSWDNJVYYRPV-ZMSDIMECSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC assessed as reduction in cell surface CD69 expression preincubated for 1 hr followed by stimulation with goat anti-human IgM F(ab')2 for 18 hrs by immunostaining analysis
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 585.56, ALogP 4.26, HBA 8, HBD 3, PSA 138.74, QED 0.3
Compound (SMILES): Cc1cccc(-c2ccc(-c3cc(C(=O)O)c4nc(C)[nH]c4c3)cc2)c1
InChIKey: FCTIFTJVCAIDRY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibitory Enzyme Activity (In Vitro Assay): Reagents used: L-Dihydroorotic acid, Sigma, D7128, 2,6-Dichloroindophenol sodium salt hydrate, sigma, D1878 Dimethyl sulfoxide (DMSO), spectroscopic grade purchased from Spectrochem, cat no. 0704209, B. no.3183650 Decylubiquinone, Sigma, D7911.Preparation of Solutions/Reagents:Buffer Preparation: 50 mM tris HCl, 150 mM KCl, and pH 8.0, 0.8% triton.L-Dihydroorotic acid stock solution of 20 mM in buffer.2, 6-Dichloroindophenol Sodium salt hydrate stock solution of 20 mM in buffer.Decylubiquinone stock solution of 20 mM in buffer.DMSO used as vehicle.Procedure:5 μL of Dimethyl sulfoxide or a compound of formula (I) in DMSO solution was added to the wells of a 96 well plate. Compounds of formula (I) were measured at 10 μM.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 342.4, ALogP 5.21, HBA 2, HBD 2, PSA 65.98, QED 0.54
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3F)ccnc2cc1OCC1CCCC1
InChIKey: GNTWTJDFEZEVNN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD/D835Y double mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 548.62, ALogP 7.67, HBA 7, HBD 2, PSA 107.74, QED 0.23
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cn(C)c3ccc(O)cc13)C(=O)N2
InChIKey: JNYJJXLTWZLGQH-IUXPMGMMSA-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 = 92.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 397.46, ALogP 2.63, HBA 5, HBD 2, PSA 91.64, QED 0.66
Compound (SMILES): CC(C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(-c2ccc(CNC(=O)/C=C/CN3CCOCC3)cc2)cc1
InChIKey: DRWJDIBYCCYPCG-NSCUHMNNSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) assessed as reduction in ATP-dependent phosphorylation of ULight-myelin basic protein substrate peptide incubated for 60 mins by LANCE TR-FRET assay
Measurement: IC50 = 3661 nM (pChEMBL 5.440000057220459)
Descriptors: MW 513.64, ALogP 4.2, HBA 5, HBD 3, PSA 99.35, QED 0.35
Compound (SMILES): O=C(NCc1ccc(C(=O)NNCC2CC2)cc1)c1ccccc1
InChIKey: JJWVXYVGPAMOCE-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Allosteric inhibition of HDAC3 in HEK293 cell lysates pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 1621 nM (pChEMBL 5.789999961853027)
Descriptors: MW 323.4, ALogP 2.26, HBA 3, HBD 3, PSA 70.23, QED 0.68
Compound (SMILES): CCOC(=O)c1c(NC(=S)Nc2ccc(OC)cc2)sc2c1C(C)CCC2
InChIKey: PDYZUDAHLVBFJI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (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 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 404.56, ALogP 5.18, HBA 5, HBD 2, PSA 59.59, QED 0.53
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(Oc3ccccc3)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIKey: ISZZQXCPQRACKU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR in human HepG2 cells
Measurement: EC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 546.5, ALogP 7.47, HBA 3, HBD 0, PSA 43.37, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccc(C(=O)NCc4ccccc4Cl)cc3CC2C)cc1
InChIKey: RGNMJPRQSRKZJG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of buserelin-induced response preincubated for 20 mins followed by buserelin addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 470.98, ALogP 4.42, HBA 4, HBD 1, PSA 75.71, QED 0.58
Compound (SMILES): C[C@@H]1CC([C@H](O)CC2CC(=O)N(CC(=O)NC3C4CC5CC3CC(O)(C5)C4)C(=O)C2)C(=O)[C@@H](C)C1
InChIKey: MYUZMSYTAZGBHZ-HLIIQKOLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of human FKBP12 assessed as reduction in PPIase activity using succinyl-Ala-Leu-Pro-Phe-4-nitroanilide as substrate incubated for 4 mins by absorbance method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 488.63, ALogP 1.81, HBA 6, HBD 3, PSA 124.01, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)CC(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: HAEMGKCRROSTPM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 342.37, ALogP 2.76, HBA 5, HBD 0, PSA 81.42, QED 0.54
Compound (SMILES): COc1ccc(N2CCN(Cc3cc(=O)oc4cc(OCc5cc(C)cc(C)c5)ccc34)CC2)cc1
InChIKey: BHVGUGCVQBDQEZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 pre-incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 484.6, ALogP 5.32, HBA 6, HBD 0, PSA 55.15, QED 0.33
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(C)C)CSSC[C@@H]2NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
InChIKey: ITPPDQYGYUOOQI-XDJXUSIBSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Displacement of europium-labeled Eu(A)-mINSL5 from human RXFP4 expressed in CHO-K1 cells
Measurement: Ki = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 5272.23
Compound (SMILES): C#CCN1CCCC(OC(=O)Nc2ccc(C(C)C)cc2)C1
InChIKey: NXEDABWVGUNSPQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.4, ALogP 3.46, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): Cc1cccc2c1S(=O)(=O)N(C(=O)c1ccc(C(F)(F)F)cc1)C2CC(=O)OC(C)(C)C
InChIKey: JAGVFUBZGPNSRF-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 in HEK-Blue hNOD2 cells assessed as secreted alkaline phosphatase reporter activity preincubated for 3 hrs followed by stimulated with MDP for 20 hrs by Spectrophotometer method
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 469.48, ALogP 4.63, HBA 5, HBD 0, PSA 80.75, QED 0.61
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3cnccn3)ccc12
InChIKey: SOEGPCFMFUKWHZ-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 439.45, ALogP 4.26, HBA 6, HBD 3, PSA 91.41, QED 0.44
Compound (SMILES): Cn1cc(-c2ccc(C(F)(F)F)cc2)c2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]c2c1=O
InChIKey: TUKIJBHFTCNUJJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 1 (unknown origin) using [Lys (5,8,12,16) Ac] H4(1-21) as substrate by fluorescence based assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 559.55, ALogP 5.32, HBA 5, HBD 4, PSA 122.01, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN2CCN(c3ccccn3)CC2)cc1
InChIKey: PKTCOJHXWGJWKY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 384.4 nM (pChEMBL 6.420000076293945)
Descriptors: MW 389.48, ALogP 0.17, HBA 6, HBD 2, PSA 108.63, QED 0.73
Compound (SMILES): CNS(=O)(=O)N1CCC(Nc2ncc3cc(Cl)c(=O)n([C@@H]4CCC[C@@]4(C)O)c3n2)CC1
InChIKey: VKQLKJVYGXNJBA-DNVCBOLYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) in the presence of small molecule inhibitors by using a fluorescence based microfluidic mobility shift assay. CDK6/Cyclin D1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide 5-FAM-Dyrktide (5-FAM-RRRFRPASPLRGPPK) (SEQ ID NO:2). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Typical reaction solutions contained 2% DMSO (± inhibitor), 10 mM MgCl2, 1 mM DTT, 2 mM ATP, 0.005% Tween 20 (TW-20), 3 μM 5-FAM-Dyrktide, 3 nM (active sites) CDK6/Cyclin D1 in 40 mM HEPES buffer at pH 7.5.Inhibitor Ki determinations for non-phosphorylated CDK6/CyclinD1 (LJIC-2003A2/1865) were initiated with the addition of ATP (50 μL final reaction volume), following a twelve minute pre-incubation of enzyme and inhibitor at 22° C. in the reaction mix. The reaction was stopped after 35 minutes by the addition of 50 μL of 25 mM EDTA. Ki determinations were made from a plot of the fractional velocity as a function of inhibitor concentration fit to the Morrison equation with the enzyme concentration as a variable.
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 470.98, ALogP 1.26, HBA 8, HBD 3, PSA 129.45, QED 0.6
Compound (SMILES): Cc1n[nH]c2cc(F)c(-c3cncc(CN4CCCCC4)n3)cc12
InChIKey: FPZYSEAMWBHHON-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 325.39, ALogP 3.45, HBA 4, HBD 1, PSA 57.7, QED 0.8