lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1cc(Nc2cnnc(-c3cc(F)ccc3F)c2)ccn1
InChIKey: ARUUEYUMWRWKGX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK5 (80 to end residues) expressed in baculovirus infected Sf9 insect cells using ALK5 peptide as substrate incubated for 2 hrs in presence of ATP by ADP-Glo assay
Measurement: Ki = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 299.28, ALogP 3.14, HBA 5, HBD 2, PSA 76.72, QED 0.78
Compound (SMILES): COC(=O)CNC(=O)c1c(O)c2ccccc2n(OCC2CC2)c1=O
InChIKey: BVKQKPBOWMDWHU-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 346.34, ALogP 0.45, HBA 7, HBD 2, PSA 106.86, QED 0.74
Compound (SMILES): CC1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(CNC(=O)NCc6ccc(OC(F)(F)F)cc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: RCZBKWMCQHRQSB-VCMIYTGPSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse cortex sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by UPLC-MS/MS analysis
Measurement: IC50 = 3716.1 nM (pChEMBL 5.429999828338623)
Descriptors: MW 835.01, ALogP 6.55, HBA 9, HBD 6, PSA 166.81, QED 0.16
Compound (SMILES): CC(C)(C)n1nnnc1CNCC1CCN(c2ncc(C(=O)NO)cn2)CC1
InChIKey: IKTSEMIWQDWUGR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal His/FLAG-tagged recombinant full-length human HDAC1 (1 to 482 residues) extracted from baculovirus infected Sf9 insect cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 389.46, ALogP 0.34, HBA 10, HBD 3, PSA 133.98, QED 0.47
Compound (SMILES): CN(C(=O)[C@@H](NC(=O)C(F)(F)F)C1CC1)[C@@H](CS(=O)(=O)Cc1ccccc1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIKey: OJUPPQZNEKHVNO-STNJGYHGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of 6His-tagged SARS-CoV-2 3CLpro using Dabcyl-KNSTLQSGLRKE-Edans as substrate preincubated for 60 mins followed by substrate addition by FRET assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 645.66, ALogP 1.9, HBA 7, HBD 2, PSA 156.75, QED 0.42
Compound (SMILES): Cc1nc(-c2ccc(C#N)nc2)sc1C(=O)N1CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4c(ccn4C)c3=O)CC2)[C@H](c2ccccc2)C1
InChIKey: BZLGCIMZUNHWCG-PXJZQJOASA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 676.8, ALogP 3.73, HBA 11, HBD 1, PSA 150.24, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)c2cnn3c(C(F)F)cc(-c4ccc(Cl)cc4)nc23)CC1
InChIKey: NYEVJENGDXFYBA-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 in LPS-stimulated HEK-Blue hTLR4 cells assessed as reduction in SEAP activity incubated for 24 hrs by microplate reader assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 491.93, ALogP 4.68, HBA 6, HBD 0, PSA 80.04, QED 0.53
Compound (SMILES): Cc1cncn1CCCNc1ccccc1-c1ccc(Oc2ccccc2)cc1
InChIKey: JHBVVMXHXJZWMO-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 383.5, ALogP 6.15, HBA 4, HBD 1, PSA 39.08, QED 0.37
Compound (SMILES): CNCCC(Oc1cccc2c1OCO2)c1ccc(OC)cc1.O=C(O)C(=O)O
InChIKey: GDQTVVGPVMNYRS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-paroxetine from SERT in rat cerebral cortex incubated for 10 mins by liquid scintillation counting method
Measurement: Ki = 108.8 nM (pChEMBL 6.960000038146973)
Descriptors: MW 315.37, ALogP 3.15, HBA 5, HBD 1, PSA 48.95, QED 0.85
Compound (SMILES): COc1cc2c(Nc3ccc(Oc4ccccc4F)c(C)c3)ncnc2cc1OCC1CCN(C)CC1
InChIKey: YKDWSEHZXNNFNP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) using poly (Glu:Tyr)(4:1) as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 502.59, ALogP 6.34, HBA 7, HBD 1, PSA 68.74, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1C[C@H]1C1CCC(F)(F)CC1)C(=O)N[C@@H](C[C@H]1CCNC1=O)[C@H](O)S(=O)(=O)[O-].[Na+]
InChIKey: WNORRDBNBOKNIO-UZYQCMRGSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate pre-incubated for 15 mins followed by substrate addition and incubated for 30 mins by FRET analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 567.65, ALogP 1.81, HBA 7, HBD 5, PSA 171.13, QED 0.22
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)c1ccc(Br)s1
InChIKey: IYGPXROOLTXOKC-ZZXKWVIFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 311.17, ALogP 4.55, HBA 2, HBD 0, PSA 17.07, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)C2CCN2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: GBHUQLZAJGIWGW-XESZBRCGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) extracted from Escherichia coli BL21 (DE3) cells using RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition measured for 35 mins by FRET analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 387.48, ALogP 3.94, HBA 3, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): O=C(NC1(C(F)(F)F)CCCC1)c1cn(-c2c(F)cc(F)cc2F)c2nc(N3C[C@@H](O)[C@H](O)C3)ccc2c1=O
InChIKey: NADUAPLJAPOANC-QZTJIDSGSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulator activity at human M2 receptor co-expressing mouse GIRK1 and rat GIRK4 subunits in CHO-DUKX cells assessed as changes in acetylcholine-induced membrane potential hyperpolarization by FLIPR analysis
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 556.46, ALogP 2.95, HBA 7, HBD 3, PSA 107.69, QED 0.43
Compound (SMILES): O=C1SN(CCN2CCN(Cc3ccc4c(c3)OCO4)CC2)CN1Cc1ccccc1
InChIKey: IGMPKQBHHDLMOZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 440.57, ALogP 3.08, HBA 7, HBD 0, PSA 48.49, QED 0.61
Compound (SMILES): O=C(CCCCCCn1c2c(c3ccccc31)CCN(C(=O)c1ccccc1)C2)NO
InChIKey: DVJTXAPAVBIUMZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 419.53, ALogP 4.3, HBA 4, HBD 2, PSA 74.57, QED 0.32
Compound (SMILES): Cc1ccccc1-c1cnn2c(NCCOCCO)cc(-c3ccccc3)nc12
InChIKey: DOLUGIHJSAQLTB-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 1671 nM (pChEMBL 5.78000020980835)
Descriptors: MW 388.47, ALogP 3.79, HBA 6, HBD 2, PSA 71.68, QED 0.45
Compound (SMILES): N/C(=N\O)c1cccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)c1
InChIKey: FWDAQCRZTVTJOQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 12150 nM (pChEMBL 4.920000076293945)
Descriptors: MW 315.29, ALogP 2.33, HBA 5, HBD 4, PSA 142.88, QED 0.22
Compound (SMILES): CC(C)(C)NC(=O)c1cccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)c1
InChIKey: JEOSQJFYTITYPX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs in presence of fluorescein-coactivator peptide by TR-FRET analysis
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 535.47, ALogP 8.3, HBA 4, HBD 1, PSA 64.36, QED 0.26
Compound (SMILES): CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c(-c3cncnc3)ccc3c2CCC3)c1
InChIKey: ZLQWHKHBDAEQJC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome pathway in human THP-1 cells assessed as LPS-stimulated IL-1beta release pretreated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 30 mins by ELISA
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 442.5, ALogP 2.96, HBA 7, HBD 3, PSA 134.42, QED 0.55
Compound (SMILES): COc1cc2c(Nc3cc(Br)c(Oc4ccccc4)cc3C)ncnc2cc1OCC1CCN(C)CC1
InChIKey: PVNXJTASHSKLQY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) using poly (Glu:Tyr)(4:1) as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 563.5, ALogP 6.97, HBA 7, HBD 1, PSA 68.74, QED 0.25
Compound (SMILES): Nc1c(Cl)cc(C(=O)NC2CCN(CCC(=O)NCCOCCOCCNC(=O)N[C@H]3CC[C@H](NC(=O)NCCOCCOCCNC(=O)CCN4CCC(NC(=O)c5cc(Cl)c(N)c6c5OCC6)CC4)CC3)CC2)c2c1CCO2
InChIKey: UDCNZHNBNPPTEJ-INUXSMKFSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at full-length human 5-HT4R stably expressed in HEK293 cells assessed as increase in intracellular cAMP level incubated for 30 mins under dark condition by reporter gene assay
Measurement: EC50 = 6.82 nM (pChEMBL 8.170000076293945)
Descriptors: MW 1162.23
Compound (SMILES): C[C@H]1CC[C@H](c2ccc3scnc3c2)N(C(=O)C(=O)Nc2cncc3[nH]ncc23)C1
InChIKey: CYLGJZXMLPSHQM-KPZWWZAWSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 420.5, ALogP 3.51, HBA 6, HBD 2, PSA 103.87, QED 0.48
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: CHDRFWUNIYNZSD-ORYMTKCHSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of recombinant TMPRSS2 (unknown origin) extracted from baculovirus infected in Sf9 cells using Boc-QAR-AMC as substrate measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 857.01, ALogP 1.26, HBA 11, HBD 11, PSA 322.48, QED 0.02
Compound (SMILES): COc1cccc(COc2ccc(N)c(NC(C)=O)n2)c1
InChIKey: TUQWTQPQGLJCCL-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Agonist activity at human KCNQ2/3 transfected in human HEK293 cells incubated for 30 mins by fluorimetric assay
Measurement: EC50 = 30320 nM (pChEMBL 4.519999980926514)
Descriptors: MW 287.32, ALogP 2.21, HBA 5, HBD 2, PSA 86.47, QED 0.88
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(CCN3CCOCC3)c2)cc(-c2ccn(C)n2)c1
InChIKey: KFXISKCBSJWSKP-RUZDIDTESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 papain-like protease extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant by SPR analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 585.75, ALogP 4.02, HBA 9, HBD 1, PSA 89.68, QED 0.27
Compound (SMILES): Cc1cc(SCc2nnc(-c3ccc(F)c(Cl)c3)s2)ccc1OC(C)C(=O)O
InChIKey: LDTMSHYXTRIPCJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey CV-1 cells using fluorescein-C33 coactivator peptide as substrate incubated for 60 mins in presence of LBD protein by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.93, ALogP 5.45, HBA 6, HBD 1, PSA 72.31, QED 0.49
Compound (SMILES): CSCC[C@H](NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: HJEFWVVXTZFDHK-INIZCTEOSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 478.62, ALogP 2.91, HBA 8, HBD 2, PSA 110.16, QED 0.49
Compound (SMILES): Cc1cc2c(cc1C#N)c(-c1cccc(N)c1C)cn2-c1ccc(NC(=O)CCCCC(=O)NO)cc1
InChIKey: GGFMJMOHYQIJPE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4Me2 as substrate by fluorescence based HRP-coupled amplex red assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 495.58, ALogP 5.37, HBA 6, HBD 4, PSA 133.17, QED 0.11
Compound (SMILES): Nc1c(-c2cccc3[nH]ncc23)cc(-c2cnn(C3COC3)c2)c2nc(-c3ccncc3)[nH]c(=O)c12
InChIKey: SKJWYDNAGKXQLR-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 476.5, ALogP 3.55, HBA 8, HBD 3, PSA 140.39, QED 0.33
Compound (SMILES): COc1ccc(-c2cc3c(Sc4nnc(NC(=O)Nc5cccc(Cl)c5)s4)ncnc3o2)cc1
InChIKey: SLKNVUBAQWZVTM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3-ITD mutant expressed in baculovirus-infected Sf9 cells using AGLT (poly(Ala,Glu,Lys,Tyr)6:2:5:1 hydrobromide) as substrate in presence of ATP and [gamma-33P]ATP
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 510.99, ALogP 6.2, HBA 9, HBD 2, PSA 115.06, QED 0.2
Compound (SMILES): O=C(Nc1c(-c2ccc([N+](=O)[O-])cc2)ccc2c1CCC2)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: WTIQMCZHYQURCR-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as reduction in LPS/MSU-induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 4 hrs by ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 487.54, ALogP 5.41, HBA 5, HBD 2, PSA 118.41, QED 0.29
Compound (SMILES): CCc1ccc2c(c1)CCC(C)N2S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1
InChIKey: VBRISGRQHCPDOB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6-His-tagged/APC-labeled human RORgammat LBD extracted from Escherichia coli assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 3 hrs by TR-FRET analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 459.61, ALogP 4.08, HBA 5, HBD 1, PSA 76.07, QED 0.68
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCC2CCCC2)n1
InChIKey: OITIIBFKJHCXPU-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 301.39, ALogP 2.43, HBA 5, HBD 2, PSA 75.6, QED 0.89
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1nccc(n1)-c1cn(c3cc(F)ccc13)CCCCC(=O)N2
InChIKey: JBUOEBNYMWDLMA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wildtype N-terminal GST-tagged human EGFR kinase domain (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 531.64, ALogP 5.11, HBA 8, HBD 2, PSA 87.55, QED 0.37
Compound (SMILES): O=[N+]([O-])c1ccc(CNc2cccc(-c3nc4ccccc4[nH]3)c2)cc1
InChIKey: CGBKOSRPOSTULC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR-2 by ELISA method
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 344.37, ALogP 4.75, HBA 4, HBD 2, PSA 83.85, QED 0.4
Compound (SMILES): Nc1cccc(NC(=O)c2cccc(-c3ccc(CN4CCOCC4)cc3)c2)c1
InChIKey: WELJPDIPRNJGRB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 387.48, ALogP 4.02, HBA 4, HBD 2, PSA 67.59, QED 0.65
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3cccnc3)n2)cc1
InChIKey: OBJDDLFVQBFYIL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 389.34, ALogP 3.79, HBA 6, HBD 2, PSA 89.03, QED 0.69
Compound (SMILES): CNC(=O)c1ccc(NC(=O)c2cccc(-c3ccc(CN4CCOCC4)cc3)c2)cc1
InChIKey: IYAROSWTDHMPBK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.52, ALogP 3.8, HBA 4, HBD 2, PSA 70.67, QED 0.63
Compound (SMILES): COCOc1ccc(COc2nc(N)nc3[nH]cnc23)cc1OC
InChIKey: OVFMHBMAJJHJAI-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of full length pin1 (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 518.6 nM (pChEMBL 6.289999961853027)
Descriptors: MW 331.33, ALogP 1.51, HBA 8, HBD 2, PSA 117.4, QED 0.63
Compound (SMILES): O=C1[C@H](CC2CC2)N2C(=O)CCN(C(=O)NCCCC(F)(F)F)[C@H]2CN1Cc1cccc2ccccc12
InChIKey: DNNKDEYUYISFQZ-XZOQPEGZSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Agonist activity at Staphylococcus aureus ClpP extracted from Escherichia coli BL21 (DE3) cells using alpha-casein as substrate assessed as substrate hydrolysis preincubated for 15 mins followed by substrate addition and measured after 2 hrs by SDS-PAGE analysis
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 516.56, ALogP 4.26, HBA 3, HBD 1, PSA 72.96, QED 0.56
Compound (SMILES): Oc1ccc(NC(=S)c2ccc(O)c(O)c2)cc1O
InChIKey: MUBOHAMHWLKCJB-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q2KJ64
Assay: Inhibition of bovine Arg-1 using L-ARG as substrate incubated for 60 mins by OPA colorimetric analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 277.3, ALogP 2.3, HBA 5, HBD 5, PSA 92.95, QED 0.33
Compound (SMILES): COc1ccc(-c2sc(NC(=O)CC(C)(C)C)nc2C)cc1S(=O)(=O)NCCNC(=O)OC(C)(C)C
InChIKey: IDQBSTHXCNSLJB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIII-beta (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 540.71, ALogP 4.3, HBA 8, HBD 3, PSA 135.72, QED 0.4
Compound (SMILES): O=C(Cc1nnn[nH]1)Nc1ccc(Cl)cc1
InChIKey: UHCAXILRYYTDHI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 237.65, ALogP 1.03, HBA 4, HBD 2, PSA 83.56, QED 0.84
Compound (SMILES): Cc1c(-c2ccccc2)cccc1[C@H]1C[C@@H]1c1cc(OCc2cccc(C#N)c2)c(CN2CCC(O)CC2)cc1Cl
InChIKey: JUBYJTPUJWXZRP-SAIUNTKASA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 563.14, ALogP 7.99, HBA 4, HBD 1, PSA 56.49, QED 0.24
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cncs2)cc(-c2cncs2)c1
InChIKey: RLUNRFJARZWYCW-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) by enzymatic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 492.67, ALogP 5.67, HBA 7, HBD 1, PSA 67.35, QED 0.33
Compound (SMILES): CO[C@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3ccccc3NS(=O)(=O)C/C=C/c3ccccc3O)nn2)[C@H]1O
InChIKey: JKFFKAWBDNQMGD-ALNHXQAESA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to N-terminal human Galectin-9 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 532.58, ALogP 0.73, HBA 11, HBD 5, PSA 176.26, QED 0.26
Compound (SMILES): O=C(Oc1ccc2ccc(=O)oc2c1OC(=O)c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: LYTMOGAANWDFDV-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD-1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 418.36, ALogP 3.64, HBA 8, HBD 2, PSA 123.27, QED 0.29
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N1C
InChIKey: KLKWZPVXOATBFN-ZHGWMNQNSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA assessed as beta-galactosidase activity pretreated with NGF followed by enzyme addition and measured after 180 mins by pathhunter assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 2290.55
Compound (SMILES): CN(C(=O)NCC(F)(F)Cl)[C@H]1CCCCc2cnccc21
InChIKey: PFBZDLXXZIZCFT-LBPRGKRZSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 extracted from HEK293 cell lysate in presence of NAD by biochemical (Fluorescence Readout) assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 317.77, ALogP 3.32, HBA 2, HBD 1, PSA 45.23, QED 0.69
Compound (SMILES): Cc1ccc(-n2nc(-c3c[nH]c4ccccc34)c(C(=O)Nc3ccc(C(F)(F)F)cc3)c2N)cc1
InChIKey: CUBJPHXNECFPRX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 475.47, ALogP 6.18, HBA 4, HBD 3, PSA 88.73, QED 0.29
Compound (SMILES): CNCCC(Oc1cccc2c1OCO2)c1ccc(OC)c(OC)c1.O=C(O)C(=O)O
InChIKey: ZVGDUGOVPUTTMZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-paroxetine from SERT in rat cerebral cortex incubated for 10 mins by liquid scintillation counting method
Measurement: Ki = 216.6 nM (pChEMBL 6.659999847412109)
Descriptors: MW 345.4, ALogP 3.16, HBA 6, HBD 1, PSA 58.18, QED 0.79
Compound (SMILES): COc1ccc(CCNc2c(Nc3ccc(Cl)cc3)c(=O)c2=O)cc1
InChIKey: OXKSPKDLGROGKU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor stably expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced intracellular calcium mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 356.81, ALogP 3.34, HBA 5, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): O=C(c1ccc(S(=O)(=O)n2cncn2)cc1)N1CCN(c2ccc(I)cc2)CC1
InChIKey: PSBLWIMVFGAZAC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 in human COLO 205 cells by Cell based AKR activity assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 523.36, ALogP 2.08, HBA 7, HBD 0, PSA 88.4, QED 0.49
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NMKAZCXSXYNCFW-DWQVTILUSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of AKR1B10 (unknown origin)
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 408.58, ALogP 3.59, HBA 4, HBD 4, PSA 97.99, QED 0.57
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@@H]1S[C@H](C)[C@@H](O)[C@H]1O
InChIKey: AQSSOMBGFDJHME-KQYNXXCUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human A3 receptor assessed as inhibition of radioligand binding relative to control
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 315.79, ALogP 0.88, HBA 8, HBD 3, PSA 96.09, QED 0.71
Compound (SMILES): CNc1nc(Nc2ccc(N3CCOCC3)cc2OC)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIKey: HWKZYGOJHRIVNL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in Insect cell using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 489.54, ALogP 2.15, HBA 11, HBD 3, PSA 145.34, QED 0.35
Compound (SMILES): CCNC(=O)COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=N/OCc2ccccc2)cc1
InChIKey: SJBWUBXCWOQJPC-QZLAFEISSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 106.5 nM (pChEMBL 6.96999979019165)
Descriptors: MW 474.56, ALogP 4.94, HBA 6, HBD 1, PSA 78.38, QED 0.23
Compound (SMILES): CC1=CC2C(C(N)=O)=C(N)C(c3c(C)ccc(O)c3C)N2N=C1C
InChIKey: GUAVWPHEPBASBC-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 326.4, ALogP 1.77, HBA 5, HBD 3, PSA 104.94, QED 0.77
Compound (SMILES): CCO/C(C)=N/Oc1ccc(/C=C/C(=O)c2ccc(F)cc2)cc1
InChIKey: GRCIGHQAXCCUPK-SQMRXINWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 327.36, ALogP 4.47, HBA 4, HBD 0, PSA 47.89, QED 0.26
Compound (SMILES): CNCCN1CCC(C(=O)Nc2ccc(-c3nc(-c4ccc(Cl)cc4)no3)cc2)CC1
InChIKey: QMBYKEZYCXYQIS-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Negative allosteric modulation of human RXFP3 receptor expressed in CHO-K1 cell membrane assessed as inhibition of relaxin-3-induced stimulation of [35S]GTPgammaS binding followed by relaxin-3 addition and measured after 1 hr
Measurement: IC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 439.95, ALogP 3.93, HBA 6, HBD 2, PSA 83.29, QED 0.58
Compound (SMILES): Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C=O)c(O)c(F)c1F
InChIKey: UXCFICUYPNLMJY-SANMLTNESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Nano Luc-fused wild type AKT1 (unknown origin) expressed in HEK293 cells using luciferase substrate preincubated for 2 hrs followed by substrate added by NanoBRET Live cell target engagement assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 602.6, ALogP 5.95, HBA 8, HBD 3, PSA 136.02, QED 0.2
Compound (SMILES): Oc1ccc(C2Oc3ccc(/C=C/c4cc(O)cc(O)c4)cc3C2c2cc(O)cc(O)c2)cc1
InChIKey: LILPTCHQLRKZNG-OWOJBTEDSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin) preincubated for 5 mins followed by substrate addition and measured immediately by fluorescence plate reader analysis
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 454.48, ALogP 5.65, HBA 6, HBD 5, PSA 110.38, QED 0.25
Compound (SMILES): COc1ccn2c(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)cnc2c1
InChIKey: MCOWNEICYXDEPL-JSGCOSHPSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 327.36, ALogP 2.13, HBA 6, HBD 2, PSA 63.48, QED 0.77
Compound (SMILES): C=CC(=O)N1CCN(c2ncc3ncnc(Nc4ccc(Oc5ccc6c(c5)ncn6C)c(C)c4)c3n2)CC1
InChIKey: JKBYBPNRTMHEGS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human wild type HER2 using PolyEY as substrate pre-incubated for 30 mins followed by substrate addition and measured for 60 mins by spectrophotometric analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 521.59, ALogP 3.99, HBA 10, HBD 1, PSA 114.19, QED 0.33
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3cncc(Br)c3)n2)cc1
InChIKey: ISNDRHIHPYYPET-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 468.23, ALogP 4.55, HBA 6, HBD 2, PSA 89.03, QED 0.57
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OCc3cccc(B(O)O)c3)c(Br)c2)[C@H]1NC(C)=O
InChIKey: DUGFRWFZZGXCMI-WYMJOSIYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A virus A/Puerto Rico/8/1934 H1N1 using MUNANA as substrate incubated for 40 mins by chemiluminescence based assay
Measurement: IC50 = 25540 nM (pChEMBL 4.590000152587891)
Descriptors: MW 603.32
Compound (SMILES): CN(C)c1ccccc1-c1ccccc1NCCCn1ccnc1
InChIKey: XWFSWTDQKJVCSQ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 38680 nM (pChEMBL 4.409999847412109)
Descriptors: MW 320.44, ALogP 4.12, HBA 4, HBD 1, PSA 33.09, QED 0.66
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(CNC(=O)NCc6ccc(S(C)(=O)=O)cc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: LPPMSQKIHSWCPX-VBXHAFABSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse cortex sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by UPLC-MS/MS analysis
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 666.97, ALogP 7.23, HBA 5, HBD 3, PSA 112.57, QED 0.31
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)C)CC3)nc(N3CC4COCC(C4)C3)nc2cc1OCCCN1CCCCC1
InChIKey: CHVLQGSXSHUEGH-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 580.82, ALogP 4.67, HBA 9, HBD 0, PSA 66.43, QED 0.37
Compound (SMILES): Cl.O[C@H](c1cc(C23CC4CC(CC(C4)C2)C3)nc2c(Cl)cc(Cl)cc12)[C@@H]1CCCCN1
InChIKey: JQALIVSYOXLOBE-RYOWKNNTSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92835
Assay: Inhibition of recombinant SHIP-1 (unknown origin) using PtdIns(3,4,5)P3 as substrate incubated for 30 mins by malachite green solution based analysis
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 445.43, ALogP 6.18, HBA 3, HBD 2, PSA 45.15, QED 0.59
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2c(=O)n(CCF)c(C)nc21
InChIKey: AWTSATJWGYBQLL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 phosphorylation in human HCC1569 cells incubated for 6 hrs by In-cell Western assay
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 373.39, ALogP 1.47, HBA 7, HBD 3, PSA 129.16, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCCC3CC3)CCC(=O)N12
InChIKey: XAMRWCGGMYIYEP-LNXUECGXSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Agonist activity at Staphylococcus aureus ClpP extracted from Escherichia coli BL21 (DE3) cells using alpha-casein as substrate assessed as substrate hydrolysis preincubated for 15 mins followed by substrate addition and measured after 2 hrs by SDS-PAGE analysis
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 476.62, ALogP 3.97, HBA 3, HBD 1, PSA 72.96, QED 0.66
Compound (SMILES): Cc1ccccc1-c1ccc2c(-c3nccc(C#N)c3N3CCC(F)(c4nncn4C)CC3)cnn2n1
InChIKey: QRNRYRXKLDUHHV-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of QPCT (unknown origin) using QLLFNKTKSVEFTFC as substrate preincubated for 10 mins followed by substrate addition measured after 40 mins by MALDI-TOF MS analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 493.55, ALogP 4.23, HBA 9, HBD 0, PSA 100.82, QED 0.37
Compound (SMILES): C=CC(=O)N(CC)CC(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: VAAMIODQYZNBPG-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of recombinant human TG2 assessed as inhibition constant using Cbz-Glu(gamma-p-nitrophenyl ester)Gly as a substrate by continuous colorimetric assay
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 387.52, ALogP 1.91, HBA 3, HBD 0, PSA 60.93, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccc(NC(=S)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1
InChIKey: NMDDRRLWBYMXQX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR-2 by ELISA method
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 389.44, ALogP 4.95, HBA 4, HBD 3, PSA 95.88, QED 0.26
Compound (SMILES): COCCOc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2C[C@@](CNCCCCC[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c2ccc(-c4scnc4C)cc2)(c2ccccc2)O3)c1F
InChIKey: IOXZBUQHGORZCN-GTOUNXHBSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Binding affinity to TEAD1 (208 to 426 residues)(unknown origin) extracted from Escherichia coli incubated for 1 hr by FP assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 1055.69
Compound (SMILES): CCc1cc(Nc2cccc(Cl)c2)nc(Nc2ccc3c(c2)N(C(C)C)C(C)C(=O)N3C)n1
InChIKey: QDMHVOZGTKICBL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) extracted from Escherichia coli BL21 (D3) codon plus RIL cells incubated for 4 hrs by fluorescence anisotropy
Measurement: IC50 = 504.45 nM (pChEMBL 6.300000190734863)
Descriptors: MW 465, ALogP 5.76, HBA 6, HBD 2, PSA 73.39, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1C[C@@H](O)CN1C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: RXPMAYARJGAEBL-WHRLRUJDSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to HIF-2alpha (unknown origin) assessed as dissociation constant
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 2147.3
Compound (SMILES): CCC(=O)N1CCC(CNC(=O)Nc2ccc3cc(-c4cc(OC)cc(OC)c4)ncc3c2)CC1
InChIKey: CKIYJCSKPLRIEZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by HPLC-MS analysis
Measurement: IC50 = 5.24 nM (pChEMBL 8.279999732971191)
Descriptors: MW 476.58, ALogP 4.69, HBA 5, HBD 2, PSA 92.79, QED 0.52
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2c(=O)n(C)c(C)cc21
InChIKey: JJZKSUXAXCYGSW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 phosphorylation in human HCC1569 cells incubated for 6 hrs by In-cell Western assay
Measurement: IC50 = 9139 nM (pChEMBL 5.039999961853027)
Descriptors: MW 340.38, ALogP 1.64, HBA 6, HBD 3, PSA 116.27, QED 0.66
Compound (SMILES): CCC(=O)Nc1cc(N2CCOCC2)ccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c3nccn3c2n1
InChIKey: MUIYDJPVRKRGOK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 622.51, ALogP 6.2, HBA 10, HBD 2, PSA 115.14, QED 0.21
Compound (SMILES): CCc1cc(S(C)(=O)=O)cc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: SZWMBPUICLFSPT-UONOGXRCSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866 to 1154 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 463.51, ALogP 3.14, HBA 7, HBD 1, PSA 97.19, QED 0.6
Compound (SMILES): CC(C)(O)c1coc([S@@](N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
InChIKey: TUWCTDBOZYWERS-NDEPHWFRSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Antagonist activity against NLRP3 in PMA-primed human THP-1 cells assessed as inhibition of gramicidin-induced IL-1beta release measured after 1 hr incubation by HTRF analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 403.5, ALogP 3.42, HBA 4, HBD 3, PSA 117.92, QED 0.73
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2ccc3c(c2)ncn3C)c1
InChIKey: MCFHOYZNJZWLPH-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by FLIPR assay
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 401.47, ALogP 2.73, HBA 7, HBD 0, PSA 72.08, QED 0.53
Compound (SMILES): COc1cc(OC)cc(-c2c(C(=O)O)[nH]c3c2CCc2ccccc2-3)c1
InChIKey: VNFZEYCDALQXKO-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of N-terminal truncated NDM1 (1 to 49N residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells using FC5 as substrate preincubated for 10 mins followed by substrate addition and measured immediately by fluorescence based analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 349.39, ALogP 4.16, HBA 3, HBD 2, PSA 71.55, QED 0.74
Compound (SMILES): CNCC1OC(C)(C)Cc2ccsc21
InChIKey: SCUNGMDOUYWHKM-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 extracted from CHO-K1 cell membrane coexpressing AGTRL1/Gi by cAMP assay
Measurement: EC50 = 1253 nM (pChEMBL 5.900000095367432)
Descriptors: MW 211.33, ALogP 2.36, HBA 3, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-c2ccnn2C)cc1)c1ccc(F)cc1Cl
InChIKey: GSNQPHINTNKGCC-JYRYUSIWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from full length human estrogen receptor alpha incubated for 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 176.4 nM (pChEMBL 6.75)
Descriptors: MW 486.97, ALogP 7.35, HBA 3, HBD 1, PSA 55.12, QED 0.22
Compound (SMILES): O=C(CCn1c(-c2ccc(O)cc2)n[nH]c1=S)Nc1cccc(C(F)(F)F)c1
InChIKey: GWVIWKOMBURFEH-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.4, ALogP 4.36, HBA 5, HBD 3, PSA 82.94, QED 0.55
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccccc4C(F)(F)F)cs3)cc2)no1
InChIKey: MZOKDLADYWGDQR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells using ubiquitin rhodamine 110 as substrate incubated for 30 mins by fluorescence based SynergyH1 plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 480.49, ALogP 5.67, HBA 7, HBD 2, PSA 97.12, QED 0.37
Compound (SMILES): NC1=CC(=O)c2ccc(-c3ccccc3N)nc2C1=O
InChIKey: XJWLDPLQSLGDFF-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TGase 2 (unknown origin) activity assessed as incorporation of BAPA into fibrinogen array measured after 30 mins based high-throughput on-chip TGase2 activity assay
Measurement: IC50 = 10110 nM (pChEMBL 5)
Descriptors: MW 265.27, ALogP 1.55, HBA 5, HBD 2, PSA 99.07, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1NS(=O)(=O)c1ccccc1
InChIKey: QXSVXLDPDYIOQW-UHFFFAOYSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of C-terminal FLAG-tagged human NTCP transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.31, ALogP 5.05, HBA 3, HBD 2, PSA 75.27, QED 0.61
Compound (SMILES): O=C(/C=C/c1cc(O)c(O)c(Br)c1Br)c1cccc(C(F)(F)F)c1
InChIKey: KVZXJOOQQGXKIJ-SNAWJCMRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Allosteric inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 30 mins by spectrophotometry
Measurement: IC50 = 3592 nM (pChEMBL 5.449999809265137)
Descriptors: MW 466.05, ALogP 5.54, HBA 3, HBD 2, PSA 57.53, QED 0.36
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(/N=N/c2c(C)nn(-c3ccc(F)cc3F)c2C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIKey: DOGGLCKFLPFWJQ-CBDVRPANSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of CENP-E (unknown origin) ATPase activity in absence of light illumination
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 609.08, ALogP 6.71, HBA 7, HBD 2, PSA 109.97, QED 0.19
Compound (SMILES): N/C(=N\O)c1cccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c1
InChIKey: AFUBAFHDURQBJV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 12220 nM (pChEMBL 4.909999847412109)
Descriptors: MW 338.29, ALogP 3.44, HBA 3, HBD 4, PSA 99.74, QED 0.3
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)N4CC5(CCN(c6ncc7c(C)cc(=O)n(C8CCCC8)c7n6)CC5)C4)cc3)nc2c1
InChIKey: GCDVHXYXNPHYTC-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of full length recombinant human CDK6/CyclinD3 co-expressed by baculovirus in Sf9 insect cells using histone H1 as substrate by ADP-glo kinase assay
Measurement: IC50 = 36.03 nM (pChEMBL 7.440000057220459)
Descriptors: MW 661.76, ALogP 4.88, HBA 10, HBD 1, PSA 135.54, QED 0.27
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3C)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: CPDJMILOUHAJOK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 2127 nM (pChEMBL 5.670000076293945)
Descriptors: MW 536.57, ALogP 5.7, HBA 7, HBD 2, PSA 124.5, QED 0.26
Compound (SMILES): COc1ccc(Br)c(NS(=O)(=O)c2cc(Cl)ccc2C)c1
InChIKey: KTDRUNOGHUQDDC-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDHK1 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 390.69, ALogP 4.22, HBA 3, HBD 1, PSA 55.4, QED 0.85