lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2nc3cc(N4CCOCC4)ccc3[nH]2)n1)S(C)(=O)=O
InChIKey: NKPUMZVWYBKZHD-UHFFFAOYSA-N
Target: SRSF protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78362
Assay: Inhibition of human SRPK2 using GRSRSRSRSR as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.58, ALogP 2.26, HBA 9, HBD 2, PSA 129.23, QED 0.4
Compound (SMILES): CCS(=O)(=O)Nc1cccc(-n2cnc3ccc(-c4ccc(NC(=O)NCCN(C)C)cc4)cc32)c1
InChIKey: YPLUDHDOHLNKMR-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human A549 cells in presence of etoposide by ICW assay
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 506.63, ALogP 4.14, HBA 6, HBD 3, PSA 108.36, QED 0.32
Compound (SMILES): [2H]C([2H])([2H])n1ncc2c(Nc3ccc(C(F)(F)F)nc3)nc(NCC(C)(N)c3ccccc3)nc21
InChIKey: HQMGDAWDSVAUCD-BMSJAHLVSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 442.45, ALogP 3.81, HBA 8, HBD 3, PSA 106.57, QED 0.42
Compound (SMILES): FC(F)(F)c1ccc(-c2nnc(CNC3CCN(Cc4ccccc4)C3)o2)cc1
InChIKey: FKBZPOPRHZPSRO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellmans method
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 402.42, ALogP 4.12, HBA 5, HBD 1, PSA 54.19, QED 0.67
Compound (SMILES): C#CCC(=O)N(CC#Cc1cccc(C(N)=O)c1)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FWOWIFWGZPHPSY-URHOCTSQSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells using nicotinamide as substrate preincubated for 30 mins followed by substrate addition by fluorescence-based SAHH-coupled assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 505.96, ALogP 1.37, HBA 7, HBD 3, PSA 134.57, QED 0.34
Compound (SMILES): CNc1nc(NCC(N)c2cccc(C#N)c2)nc2c1cnn2C
InChIKey: BRXDUNINYCPAPD-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 322.38, ALogP 1.39, HBA 8, HBD 3, PSA 117.47, QED 0.65
Compound (SMILES): CN(Cc1cccnc1N(C)S(C)(=O)=O)c1ccnc(-c2nc3cc(Cl)ccc3[nH]2)n1
InChIKey: PXPKETFTEJOGJZ-UHFFFAOYSA-N
Target: SRSF protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78362
Assay: Inhibition of human SRPK2 using GRSRSRSRSR as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 457.95, ALogP 3.1, HBA 7, HBD 1, PSA 107.97, QED 0.47
Compound (SMILES): CC(C)OC(=O)[C@@H](Cc1ncccn1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: UMUQEMHROZVOTF-LJQANCHMSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in human whole blood assessed as inhibition of LPS/ATP induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 60 mins by ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 409.49, ALogP 3.57, HBA 6, HBD 1, PSA 90.41, QED 0.73
Compound (SMILES): COc1ccccc1-c1cc(C(=O)NCc2ccc(C(=O)NO)cc2)c(O)cn1
InChIKey: DRDKZFDFLAFTRX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged recombinant human HDAC1 expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 30.11 nM (pChEMBL 7.519999980926514)
Descriptors: MW 393.4, ALogP 2.51, HBA 6, HBD 4, PSA 120.78, QED 0.38
Compound (SMILES): C[C@H](NC(=O)Cn1ncc2sccc2c1=O)c1ccc(Cl)cc1
InChIKey: FMKYUPJIVBJONG-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 347.83, ALogP 2.99, HBA 5, HBD 1, PSA 63.99, QED 0.79
Compound (SMILES): CC(C)[C@H]1CCCN1c1cc(-c2ccccc2O)nnc1N
InChIKey: FQZVWWGALUEODH-CQSZACIVSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 2 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 298.39, ALogP 3.06, HBA 5, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): CCCCCNc1ccc(-c2cccnc2)cc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: WNIOIENDLUWWSF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH-477 induced cAMP production incubated for 30 mins by luminescence based analysis
Measurement: EC50 = 10420 nM (pChEMBL 4.980000019073486)
Descriptors: MW 417.6, ALogP 6.05, HBA 3, HBD 2, PSA 54.02, QED 0.51
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(NC(=O)Cc2cccc3ccccc23)cn1
InChIKey: LIUOOORWOOGXTR-CCEZHUSRSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using fluorogenic p53 (379-382 residues) (RHKK(Ac)AMC) as substrate
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 422.49, ALogP 4.65, HBA 4, HBD 3, PSA 97.11, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)C[C@@]23C[C@@H]4C[C@@H](C[C@@](O)(C4)C2)C3)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: CQWQFVNFRPNLID-DRGWLBTESA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of N-terminal GST tagged BLK (1 to 505 end residues) (unknown origin) expressed in Sf21insect cells by time resolved fluorescence based assay
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 526.64, ALogP 5.02, HBA 7, HBD 5, PSA 142.26, QED 0.27
Compound (SMILES): O=C(Nc1cnccc1-c1ccccc1)c1ccnc(Nc2ccc(Cl)cc2)c1
InChIKey: PKEPHTDOSDZCGK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant full length GST-tagged GSK-3-alpha expressed in insect cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 400.87, ALogP 5.79, HBA 4, HBD 2, PSA 66.91, QED 0.44
Compound (SMILES): COc1cccc2c3c(oc12)CN(CCCCOc1ccc2c(c1)NC(=O)CC2)CC3
InChIKey: UCGXXGOWEGSYJJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 420.51, ALogP 4.54, HBA 5, HBD 1, PSA 63.94, QED 0.57
Compound (SMILES): COc1cc(Cl)ccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: KWQSQNAKUNBNRF-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at CLuc-tagged human GPR27 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 416.89, ALogP 4.4, HBA 4, HBD 2, PSA 84.5, QED 0.62
Compound (SMILES): Cc1cn(C2=CCC3C4CC=C5C[C@@H](NC(=O)c6ccc([N+](=O)[O-])cc6)CC[C@]5(C)C4CC[C@]23C)cn1
InChIKey: GSBQZSNXUHGJID-DDKODCSJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Induction of androgen receptor degradation in human LNCaP cells incubated for 24 hrs by ELISA
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 500.64, ALogP 6.31, HBA 5, HBD 1, PSA 90.06, QED 0.3
Compound (SMILES): O=C(CNc1ncnc2sc3c(c12)CCCC3)NN=Cc1ccc(Cl)c(Cl)c1
InChIKey: FEPONKQKKYRXCY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 434.35, ALogP 4.44, HBA 6, HBD 2, PSA 79.27, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc(SCc3cc(=O)n4c(c3C3CC3)SCC4C(=O)O)o2)cc1
InChIKey: ODEUTUCXZPLQQM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate incubated for 30 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.62, ALogP 5.1, HBA 8, HBD 1, PSA 98.22, QED 0.48
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4ccccc4Cl)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: CHSGWBRSHHLTRA-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 1205.8 nM (pChEMBL 5.920000076293945)
Descriptors: MW 592.49, ALogP 6.12, HBA 9, HBD 4, PSA 134.67, QED 0.17
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(OC)nn2)cc1Nc1nccc(-c2ncc(F)cn2)c1OC
InChIKey: GVYHJFDXNZQFTO-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in human whole blood assessed as reduction in IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by IFNalpha stimulation and measured after 15 mins by fluorescence assay
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 478.45, ALogP 2.12, HBA 12, HBD 3, PSA 161.85, QED 0.34
Compound (SMILES): CCN1CCN(CCCOc2cc3nccc(Oc4c(F)cc(NC(=O)NN5C(=O)CSC5c5ccc(F)cc5F)cc4F)c3cc2OC)CC1
InChIKey: CTSDMCNSBRVZGJ-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of RON (unknown origin) by kinome scan assay
Measurement: IC50 = 2.39 nM (pChEMBL 8.619999885559082)
Descriptors: MW 728.77, ALogP 6.31, HBA 9, HBD 2, PSA 108.5, QED 0.13
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCOCC3)CC4)nc2N1Cc1cccs1
InChIKey: KZQUEDZXRXCNKM-JOCHJYFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 155.4 nM (pChEMBL 6.809999942779541)
Descriptors: MW 577.71, ALogP 3.27, HBA 10, HBD 1, PSA 103.37, QED 0.43
Compound (SMILES): Cn1ncc2c(NCC3(F)CCC3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: QLVHRWHDKMWKAI-HNNXBMFYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 369.45, ALogP 2.78, HBA 7, HBD 3, PSA 93.68, QED 0.59
Compound (SMILES): O=C(CCCCc1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIKey: MWKPIRPFTXCPRL-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 in human NCI-H1373 cells assessed as increase in STAT1 phosphorylation at Tyr701 residue incubated for 48 hrs by LANCE Ultra TR-FRET assay
Measurement: EC50 = 60.61 nM (pChEMBL 7.21999979019165)
Descriptors: MW 478.4, ALogP 2.66, HBA 6, HBD 1, PSA 95.08, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCON=C(N)N)NC(=O)[C@@H](N)CCON=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: IJDVJFDIZHGCCP-AUUFLVQBSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Binding affinity to human NTSR2 transfected in HEK293 cells assessed as inhibition constant incubated for 60 mins in the presence of [Leu3H]NT(8-13) by radioligand competition binding assay
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 820.95, ALogP -2.44, HBA 12, HBD 11, PSA 367.52, QED 0.02
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N[C@H]2CCN(c3cccc([N+](=O)[O-])n3)C2)cc1
InChIKey: UGISTPKBCRPMAL-LBPRGKRZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 422.49, ALogP 1.2, HBA 7, HBD 3, PSA 143.49, QED 0.37
Compound (SMILES): COc1cc(-c2cncc3[nH]ccc23)cc(OC)c1OC
InChIKey: WKLUZUUEPQOAMT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (E352-M457) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 284.31, ALogP 3.26, HBA 4, HBD 1, PSA 56.37, QED 0.8
Compound (SMILES): CN1C(=O)c2cccc3c2C1=Cc1ccccc1N3Cc1cccc(C(N)=O)c1
InChIKey: DHQNYFRNSGHDGB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD2 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 381.44, ALogP 4.02, HBA 3, HBD 1, PSA 66.64, QED 0.75
Compound (SMILES): COCCn1cc(C(=O)NC[C@@]2(O)CCCC(F)(F)C2)c2c(Cl)cccc21
InChIKey: MFTWCPAPYQQCLJ-GOSISDBHSA-N
Target: Interleukin-1 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P01584
Assay: IL-1beta release assay: The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to active IL-1β. The functional activity of P2X7 compounds was measured by the release of mature IL-13 in the culture medium of THP-1 cells, detected by sandwich ELISA. Cells were maintained in complete growth medium (RPMI 1640+10% HI-FCS+2 mM L-glutamine+1×PS). Every 3 days, the medium was renewed by diluting the cells 1/3 to 1/4 as cell density did not exceed 0.5 million cells per ml (seeding cell density @1×105/ml). THP-1 cells were harvested from the flask in 50 ml by centrifugation for 3 min at 100 g. The cells were resuspended to 2×105 cells/ml in medium supplemented with 0.5 μM PMA and incubated. The cells were washed and resuspended to 1.5×105 cells/ml in medium complemented with 10 ng/ml LPS, and the cells were primed for 4 h at 37° C., 5% CO2. After addition of 20 μL of prediluted test compounds, blank, standard and control reagents, cells were incubated for a further 20 min at 37° C. and stimulated with 0.8 mM BzATP for 30 minutes. The cells were centrifuged, supernatant was collected and the presence of mature IL-1β was detected using Dual human IL-1b kit following manufacturer's instruction. The tetrahydrobenzodiazepine analogs effectively modulated the activity of P2X7 in the cells as measured by the levels of pro-inflammatory cytokine IL-1β, which is released by the activation of P2X7 receptor.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 400.85, ALogP 3.61, HBA 4, HBD 2, PSA 63.49, QED 0.78
Compound (SMILES): O=C(O)[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(CCc3cccc(Oc4ccccc4)c3)cn21
InChIKey: FCQUVPLCJSCNPK-ZGXWSNOMSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of recombinant human GUSbeta using 4-MUG as substrate pre-incubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 410.43, ALogP 1.86, HBA 7, HBD 4, PSA 125.04, QED 0.49
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2c(C)cc(C3=CCCC3)cc2C)[C@H]1NC(C)=O
InChIKey: CIASYMQYYMEUJN-OYUWMTPXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus A/Babo1/36/2005 (H3N2) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 468.64, ALogP 4.82, HBA 4, HBD 3, PSA 87.66, QED 0.46
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)[C@@H](O)[C@@H]1F
InChIKey: AQBBPTRNEDUTLL-DDFXLWFNSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: In Vitro Enzyme Assay: For measurements of soluble CD73 enzyme activity, recombinant CD73 was obtained from R&D Systems, Cat. No. 5795-EN-010. Serial dilutions of test compounds were incubated with recombinant CD73 and AMP in reaction buffer (25 mM Tris HCl pH7.5, 5 mM MgCl2, 50 mM NaCl, 0.25 mM DTT, 0.005% Triton X-100). The final reaction volume was 25 μL and the final concentrations of recombinant CD73 and AMP were 0.5 nM and 50 μM, respectively. Reactions were allowed to proceed for 30 minutes at room temperature before the addition of 100 μL Malachite Green. After 5 minutes at room temperature, absorbance at 630 nm was determined on a microplate spectrophotometer. The concentration of inorganic phosphate was determined using a phosphate standard curve.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 495.85, ALogP 0.83, HBA 10, HBD 4, PSA 182.91, QED 0.26
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCc4ccccc4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: JMGRZCLAYLWSKV-RQXXJAGISA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 449.47, ALogP 0.35, HBA 10, HBD 4, PSA 153.34, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(-c3cccc4ccccc34)cc2)cc1
InChIKey: DXYSXKJWZKQHHF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 112.5 nM (pChEMBL 6.949999809265137)
Descriptors: MW 359.45, ALogP 4.82, HBA 2, HBD 1, PSA 60.16, QED 0.57
Compound (SMILES): CCCC(C)CSc1nc(N[C@H](C)CO)c2nn[nH]c2n1
InChIKey: TYBJTQUCEZHOQV-YGPZHTELSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Antagonist activity at CCR7 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 = 8490 nM (pChEMBL 5.070000171661377)
Descriptors: MW 310.43, ALogP 2.07, HBA 7, HBD 3, PSA 99.61, QED 0.51
Compound (SMILES): Clc1ccc2c(c1)OC1(C=C2)CCNC1
InChIKey: PILSJNABPSNZFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Partial agonist activity at human 5-HT2CR expressed in human Flp-In-T-REx-293 cells assessed as increase in calcium flux incubated for 60 mins followed by incubation for 30 mins in dark by Flou-4 dye based FLIPR assay
Measurement: EC50 = 329.6 nM (pChEMBL 6.480000019073486)
Descriptors: MW 221.69, ALogP 2.48, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): Cn1ncc2cc(/C=C3\N=C(NC4CCCCCC4)NC3=O)ccc21
InChIKey: PPQSZAVBAJMLRF-WJDWOHSUSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.43, ALogP 2.71, HBA 5, HBD 2, PSA 71.31, QED 0.65
Compound (SMILES): Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCN
InChIKey: FDIRLYNFIQISHN-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 in human HeLa cells expressing UbG76V-GFP/ODD-Luc assessed as accumulation of Ub-GFP incubated for 6 hrs by confocal microscopic analysis
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 431.57, ALogP 4.06, HBA 7, HBD 1, PSA 78.85, QED 0.47
Compound (SMILES): CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2C1
InChIKey: AZUGZDWCCRNTDK-CALCHBBNSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate S1 and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 448.49, ALogP 3.83, HBA 6, HBD 3, PSA 96.17, QED 0.66
Compound (SMILES): CC(C)[C@H](NC(=O)Cn1ncc2sccc2c1=O)c1ccc(C(F)(F)F)cc1
InChIKey: YALOWSVPGALMHC-KRWDZBQOSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 409.43, ALogP 3.99, HBA 5, HBD 1, PSA 63.99, QED 0.69
Compound (SMILES): NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)NCc2ccc(/N=N/c3ccc(C(=O)NCC(N)=O)cc3)cc2)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: URMFZBUGRWCFIJ-PBMMLTOBSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human V1b receptor transfected in HEK293 cells by FRET assay
Measurement: EC50 = 11260 nM (pChEMBL 4.949999809265137)
Descriptors: MW 1068.21
Compound (SMILES): c1cc2c(NC3CCCC3)c(-c3cn[nH]c3)cnc2[nH]1
InChIKey: NZPWRQGUZSMYLV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 9.642 nM (pChEMBL 8.020000457763672)
Descriptors: MW 267.34, ALogP 3.31, HBA 3, HBD 3, PSA 69.39, QED 0.68
Compound (SMILES): CCOc1cccc(-c2cccc(COc3cc(OC)c(CNCCNC(C)=O)c(OC)c3)c2C)c1
InChIKey: HUDCMLVCJUTNQL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Ig-tagged PD-1 (unknown origin)/His-tagged PD-L1 (unknown origin) protein-protein interaction preincubated with PD-L1 for 15 mins followed by PD-1 addition measured after 15 mins by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 492.62, ALogP 4.88, HBA 6, HBD 2, PSA 78.05, QED 0.33
Compound (SMILES): C=CC(=O)Nc1cc(/C=C/C2CCC(F)(F)CC2)c(C#N)cn1
InChIKey: NPEKVECPUVWNMA-ONEGZZNKSA-N
Target: Transcriptional enhancer factor TEF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15562
Assay: Inhibition of His-tagged TEAD2 (unknown origin) preincubated for 30 mins followed by biotinylated lipid pocket addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 317.34, ALogP 3.92, HBA 3, HBD 1, PSA 65.78, QED 0.86
Compound (SMILES): COc1ccc(OC)c2c1sc1nnc(NC(=O)C(C)(C)C)n12
InChIKey: FRXHBPVWNMPQAK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal MBP tagged/C-terminal TNKS2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.4, ALogP 2.95, HBA 7, HBD 1, PSA 77.75, QED 0.8
Compound (SMILES): CC(=O)NCCC(C(=O)NCc1ccc(Cl)cc1)N(C)CCOCCN1c2ccccc2Sc2ccccc21
InChIKey: HBTVFDCJXRLIMO-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 567.16, ALogP 5.1, HBA 6, HBD 2, PSA 73.91, QED 0.28
Compound (SMILES): COc1ccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(OCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: NSCYBCMYNNIXSU-CJKKCUOASA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 11230 nM (pChEMBL 4.949999809265137)
Descriptors: MW 1074.25
Compound (SMILES): CC(C)Nc1ccc(NS(=O)(=O)c2cccs2)c(Nc2ccc3[nH]nnc3c2)n1
InChIKey: LYDUWVGYJGIYQA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 429.53, ALogP 3.78, HBA 8, HBD 4, PSA 124.69, QED 0.35
Compound (SMILES): COc1cccc(Sc2c[nH]c3c(=O)[nH]cnc23)c1OCP(=O)([O-])[O-].[Na+].[Na+]
InChIKey: DJJLFNSEPFGNCN-UHFFFAOYSA-L
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP01
Assay: Inhibition of Mycobacterium tuberculosis recombinant PNP incubated for 10 mins
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 383.32, ALogP 1.93, HBA 6, HBD 4, PSA 137.53, QED 0.47
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)N1CCC(C(F)(F)F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: PVPISSZACAGNMN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Antagonist activity at CB1 receptor in mouse brain membrane assessed as inhibition of CP55490-induced GTPgammaS binding by [35S]GTPgammaS binding analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 598.05, ALogP 3.47, HBA 4, HBD 2, PSA 132.82, QED 0.41
Compound (SMILES): COc1ccc2[nH]c(C(O)c3ccc(Cl)cc3)c(CCNC(C)=O)c2c1
InChIKey: GJSXGOXHHLBYQX-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT2 receptor stably expressed in human HEK293 cell membrane assessed as inhibition constant incubated for 120 mins by rapid filtration based competition binding assay
Measurement: Ki = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 372.85, ALogP 3.59, HBA 3, HBD 3, PSA 74.35, QED 0.62
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)C(Cc2ccccc2)c2ccccc2)cn1
InChIKey: FUOLFAHJLGZFME-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using fluorogenic p53 (379-382 residues) (RHKK(Ac)AMC) as substrate
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 436.52, ALogP 4.88, HBA 4, HBD 3, PSA 97.11, QED 0.36
Compound (SMILES): N#Cc1ccc(-c2cncc(C(=O)OCCF)c2)cc1Cl
InChIKey: KDENYTHBTKQYOZ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 90.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 304.71, ALogP 3.4, HBA 4, HBD 0, PSA 62.98, QED 0.81
Compound (SMILES): CS(=O)(=O)NC12CC3CC(CC(NC4=N/C(=C\c5ccc6ncsc6c5)C(=O)N4)(C3)C1)C2
InChIKey: QXFBTYPBHYOEMX-ZWSORDCHSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1541 nM (pChEMBL 5.809999942779541)
Descriptors: MW 471.61, ALogP 2.35, HBA 7, HBD 3, PSA 112.55, QED 0.59
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCNC[C@H](O)COc1ccc2ccc(=O)oc2c1
InChIKey: HYRFPAVOHDBWCI-INIZCTEOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta2-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 422.44, ALogP 1.81, HBA 7, HBD 2, PSA 109.08, QED 0.31
Compound (SMILES): CN(CCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)c1cc(C(F)(F)F)c(=O)[nH]n1
InChIKey: GLXGAYXLKHGWNS-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 in human NCI-H1373 cells assessed as increase in STAT1 phosphorylation at Tyr701 residue incubated for 48 hrs by LANCE Ultra TR-FRET assay
Measurement: EC50 = 75.59 nM (pChEMBL 7.119999885559082)
Descriptors: MW 493.41, ALogP 2.16, HBA 7, HBD 1, PSA 98.32, QED 0.62
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)CC)cc1Nc1nccc(-c2ncn(C)n2)c1OC
InChIKey: BUHDGIBFOZZGCE-BMSJAHLVSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in human whole blood assessed as reduction in IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by IFNalpha stimulation and measured after 15 mins by fluorescence assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 411.43, ALogP 1.13, HBA 10, HBD 3, PSA 148.84, QED 0.52
Compound (SMILES): O=C(Cn1cc(C(=O)C(F)(F)F)c2cc(Br)ccc21)NC1CCCCCC1
InChIKey: LJWGWJLCHFYATI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in HEK293T cells assessed as reduction in kynurenine level incubated for 24 hrs
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 445.28, ALogP 4.99, HBA 3, HBD 1, PSA 51.1, QED 0.53
Compound (SMILES): CCCN(CCCc1ccc(O)cc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: GGYFCNQBDMCUCG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 419.57, ALogP 5.82, HBA 4, HBD 1, PSA 41.93, QED 0.4
Compound (SMILES): COc1cc(C(C)C(=O)O)ccc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MDHXMRPOFCKSRA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 392.3, ALogP 5.59, HBA 2, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): COc1ccc(SCCCN(CCCCC2(O)CC2)CCCCC2(O)CC2)cc1
InChIKey: BGMXZCCXHCQADU-UHFFFAOYSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O55143
Assay: Activation of SERCA2a in mouse HL-1 cells assessed as increase in caffeine-induced calcium release incubated for 2 hrs by FLIPR Calcium 6 dye based caffeine assay
Measurement: EC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 421.65, ALogP 4.87, HBA 5, HBD 2, PSA 52.93, QED 0.29
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(NCCO)nc1Nc1ccc2[nH]nnc2c1
InChIKey: GWDQMKWVARSYNL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 8250 nM (pChEMBL 5.079999923706055)
Descriptors: MW 392.45, ALogP 0.72, HBA 8, HBD 5, PSA 148.16, QED 0.38
Compound (SMILES): Cn1ncc2c(NC3CC(F)(F)C3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: AGPIFMSBCOUXEY-AWEZNQCLSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 373.41, ALogP 2.68, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCC(=O)NCc1ccccc1
InChIKey: SWOTXRMQNAPROQ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 517.59, ALogP 3.02, HBA 8, HBD 3, PSA 146.16, QED 0.28
Compound (SMILES): N#Cc1cc(OCCN)cc2c1CC(CNCCC1CN(c3ccc4c(n3)NC(=O)CO4)C(=O)O1)C2
InChIKey: YFRGLVPTZHJWIM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel expressed in CHO cells by electrophysiological patch clamp assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 492.54, ALogP 1.34, HBA 9, HBD 3, PSA 151.83, QED 0.44
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cocn2)n2c(nc3cc(F)ccc32)N1
InChIKey: ACCHGNAJZQGCTG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using DBF as substrate preincubated for 5 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.36, ALogP 3.4, HBA 7, HBD 1, PSA 82.18, QED 0.72
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccccc23)=C1c1c[nH]c2ccccc12
InChIKey: FZPGNYIWXSWCMY-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase activity assessed as fluorescence using H-Gln-AMC substrate
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 435.49, ALogP 3.98, HBA 5, HBD 2, PSA 84.71, QED 0.4
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)C12CC3CC(CC(C3)C1)C2
InChIKey: CEIFZZGCLICXDJ-RBJPIILSSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of 6-His tagged XPNPEP1 (unknown origin) expressed in Escherichia coli Rosetta DE3 cells using H-Lys(abz)-Pro-Pro-pNA as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 350.46, ALogP 1.05, HBA 5, HBD 2, PSA 92.86, QED 0.74
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(C3CCCCC3)cc2)[C@H]1NC(C)=O
InChIKey: BNBSRTPGYQWHJJ-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus A/Babo1/36/2005 (H3N2) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 21840 nM (pChEMBL 4.659999847412109)
Descriptors: MW 456.63, ALogP 4.69, HBA 4, HBD 3, PSA 87.66, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=S)Nc3ccc(C4c5ccc(O)cc5Oc5cc(O)ccc54)c(C(=O)O)c3)C2)nc1
InChIKey: CWLHKJWOLFDCHM-KRWDZBQOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 633.71, ALogP 3.69, HBA 9, HBD 6, PSA 187.34, QED 0.15
Compound (SMILES): COc1ccc(Nc2nc(=O)cc3n2C(c2ccccc2)CN3C)c(C)c1
InChIKey: JAAMCAUPBNSCFT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition Assay: Evaluation of a human P2X7 receptor inhibitory activity Stably expressing cell line (1321N1 cell transfected with the human P2X7 receptor gene (GenBank accession number NM_002562.5 including T606C and G952A SNP)) was used. The cells were seeded in a 384-well microtiter plate at a concentration of 8000 cells/well and cultured in the medium (10% fetal bovine serum, 25 mM HEPES, 1% penicillin and streptomycin in DMEM) for one day at 37° C. under 5% carbon dioxide atmosphere. After replacing with 20 μL of the HBSS buffer (20 mM HEPES, 55.6 mM D-glucose, 1× HBSS(−), pH7.4-7.5), 15 μL of 17.3 μM Yo-Pro solution in the HBSS buffer was added. The plate was placed in high-throughput cellular screening system FLIPR TETRA (Molecullar Devices, LLC.) and 15 μL of 130 μM BzATP solution in the HBSS buffer was added. Measurement of fluorescence intensity by FLIPR TETRA was started. After eight minutes, 15 μL of DMSO solutions containing different concentrations of the compound of the present invention as prepared by dilution with the HBSS buffer were dispensed to each well through the built-in automatic dispenser, and the measurement of fluorescence intensity was continued for 20 minutes. The maximum fluorescence intensity without the compound of the present invention is calculated as 0% inhibition and the maximum fluorescence intensity when the reference compound was added is calculated as 100% inhibition.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 362.43, ALogP 3.34, HBA 6, HBD 1, PSA 59.39, QED 0.77
Compound (SMILES): COc1ccccc1Nc1cc(Nc2ccccn2)ncc1C(N)=O
InChIKey: VEOVUUQKOGPBHF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 JH1 domain (unknown origin) using Carboxyfluorescein-Ahx-GGEEEEYFELVKKKK peptide as substrate incubated for 60 mins in the presence of ATP by caliper microfluidic mobility shift technology
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 335.37, ALogP 3.07, HBA 6, HBD 3, PSA 102.16, QED 0.64
Compound (SMILES): COc1cc(-c2ccnc3[nH]c(=O)[nH]c23)cc(OC)c1OC
InChIKey: ROXREQWFGLXHMV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (E352-M457) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 301.3, ALogP 1.94, HBA 5, HBD 2, PSA 89.23, QED 0.77
Compound (SMILES): O=C1NC(Nc2cccc(OC(F)F)c2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: IRBWROIEALHOPH-NSIKDUERSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.38, ALogP 3.84, HBA 6, HBD 2, PSA 75.61, QED 0.67
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN(CC)CC)CC4)nc2N1C1CCCC1
InChIKey: COKMLSIYYSUCIR-JOCHJYFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 289.8 nM (pChEMBL 6.539999961853027)
Descriptors: MW 535.69, ALogP 3.96, HBA 8, HBD 1, PSA 94.14, QED 0.52
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: PTNCYBDSBAWRIM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB-reagent based Ellman's colorimetric assay
Measurement: IC50 = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 403.23, ALogP 3.61, HBA 7, HBD 2, PSA 111.86, QED 0.54
Compound (SMILES): CCOC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: BDMXFIMYKGLQAL-MEFZMRIGSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.49, ALogP 3.16, HBA 6, HBD 2, PSA 75.61, QED 0.73
Compound (SMILES): Cc1nc2c(c(C)c1O)/C(=C/c1ccc3ccccc3n1)C(=O)N2
InChIKey: CSKXBCHNPARCGH-ZROIWOOFSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGFRbeta using MEK1 as substrate incubated for 40 mins by gamma33P-ATP based scintillation counter analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 317.35, ALogP 3.44, HBA 4, HBD 2, PSA 75.11, QED 0.67
Compound (SMILES): NC(=O)[C@H]1CCCN1Cc1ccc(COc2cccc(OCc3ccccc3)c2)cc1
InChIKey: ALKFQRUXRAJFRN-RUZDIDTESA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin) using NBD-Sph as substrate by fluorescent plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.52, ALogP 4.29, HBA 4, HBD 1, PSA 64.79, QED 0.57
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)CCN(CCCC(=O)O)C3)cc1C#N
InChIKey: GMRSUFIHLAITLI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as beta-arrestin2 recruitment incubated for 90 mins by chemiluminescence based assay
Measurement: EC50 = 98.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 408.5, ALogP 4.15, HBA 5, HBD 1, PSA 82.79, QED 0.67
Compound (SMILES): Cn1ncc2c(NC(C)(C)C)nc(NC[C@H](N)c3ccc(C#N)cc3)nc21
InChIKey: VWMNAMBLXAQKBF-HNNXBMFYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 364.46, ALogP 2.56, HBA 8, HBD 3, PSA 117.47, QED 0.64
Compound (SMILES): CN1CCN(CC(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)CC1
InChIKey: XOHCSNDGRJYTBQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to yeast GAL4 DNA-binding domain fused human RORgammaT measured after 24 hrs by cellular luciferase based assay
Measurement: IC50 = 1.61 nM (pChEMBL 8.789999961853027)
Descriptors: MW 426.59, ALogP 2.74, HBA 5, HBD 2, PSA 64.68, QED 0.75
Compound (SMILES): COc1ccc2/c(=N/O)cc(C(=O)N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)oc2c1
InChIKey: SJBLINUKRIQNGT-RELWKKBWSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma treated human HeLa cells incubated for 48 hrs by absorbance based analysis
Measurement: IC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 488.48, ALogP 1.79, HBA 9, HBD 1, PSA 155.79, QED 0.32
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(CC[C@H]3CC[C@H](NC(N)=O)CC3)CC2)c1
InChIKey: HFXHNRQNXGVDMC-IYARVYRRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 423, ALogP 3.65, HBA 4, HBD 2, PSA 70.83, QED 0.7
Compound (SMILES): O=C(Nc1cc(-c2ccc3c(OCCCNC4CCN(Cc5ccccc5)CC4)cc(=O)oc3c2)ccn1)c1ccccc1
InChIKey: BJRRGOKDCSOBTM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 588.71, ALogP 6.13, HBA 7, HBD 2, PSA 96.7, QED 0.14
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2ccccc2)nc1NCc1ccc(Cl)s1
InChIKey: WYPYYUPYCYVRGI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using S-2765 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 424.91, ALogP 4.97, HBA 7, HBD 1, PSA 69.04, QED 0.47
Compound (SMILES): COCC(N)CNc1nc(NCc2ccc(C)c(Cl)c2)c2cnn(C)c2n1
InChIKey: QLGMXQGFYBHPNT-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 389.89, ALogP 2.32, HBA 8, HBD 3, PSA 102.91, QED 0.54
Compound (SMILES): CCNc1cccc(Nc2c(CC(F)(F)F)cccc2CC(F)(F)F)n1
InChIKey: NLJJOSJBCZAPCM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase PptT (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: O33336
Assay: Inhibition of Mycobacterium tuberculosis H37Rv PptT by fluorescence polarization assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 377.33, ALogP 5.47, HBA 3, HBD 2, PSA 36.95, QED 0.66