lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1CNC(=N)N1CCN(CCN1C[C@H](CCCNC(=N)N)N(CCCC2CCCCC2)C1=N)CCN1C[C@H](Cc2c[nH]cn2)N(CCc2ccc(F)cc2)C1=N
InChIKey: HMGFMXSGOIKVJA-LJDVJVEBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 790.1, ALogP 3.33, HBA 6, HBD 8, PSA 193.6, QED 0.05
Compound (SMILES): COc1cc(F)ccc1Oc1cc(C(F)(F)F)ncc1C(=O)Nc1cccc(S(C)(=O)=O)c1
InChIKey: QZZPVYYOOXCSPV-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of Nav1.8 (unknown origin) over expressed in HEK cells assessed as reduction in deltamethrin-stimulated channel activation by FLIPR assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 484.43, ALogP 4.7, HBA 6, HBD 1, PSA 94.59, QED 0.51
Compound (SMILES): CCOCc1nc2c(N)nc(C)c(SCCc3ccc(CN(C)C)cc3)c2[nH]1
InChIKey: RMCWBCOQQYWYGI-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells expressing NF-kappaB/AP-1 inducible SEAP reporter gene using Quanti-blue as substrate preincubated for 20 hrs followed by substrate addition and measured after 1 hr by spectrophotometric analysis
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 399.56, ALogP 3.78, HBA 6, HBD 2, PSA 80.06, QED 0.53
Compound (SMILES): NC(=O)c1nc(N(c2cnn(-c3ccncc3F)c2)C2CC2)sc1-c1cc(C(=O)N2CCOCC2)c[nH]1
InChIKey: QSNGJVKMSNKIII-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) by TR-FRET assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 522.57, ALogP 2.73, HBA 9, HBD 2, PSA 135.26, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3cc(NC(=O)C(O)CO)ccc3c(=O)[nH]2)cc1
InChIKey: GXJZACNPCHXIFQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human recombinant His/MBP-tagged TNKS2 (873 to 1161 residues) incubated for 20 hrs in presence of NAD+ by fluorescence based microplate reader analysis
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 381.43, ALogP 2.18, HBA 5, HBD 4, PSA 115.31, QED 0.55
Compound (SMILES): N#Cc1ccccc1COc1ccc2c(c1)c(=O)oc1cc(O)ccc12
InChIKey: CTZSCEALBZYXFW-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using cAMP/cGMP as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.34, ALogP 4.1, HBA 5, HBD 1, PSA 83.46, QED 0.45
Compound (SMILES): CCN(CC)CCCOc1cc2c(=O)n(CCN(C)C)c3c4cc5c(cc4ccc3c2cc1OC)OCO5
InChIKey: SQSGDOJEIZCCSO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) assessed as substrate cleavage using 5'-Cy5-GATCTAAAAGACTT-pY-3' DNA substrate measured after 15 mins by gel-based assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 519.64, ALogP 4.72, HBA 8, HBD 0, PSA 65.4, QED 0.21
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)CCc1c(C(=O)NCCCCCCC(=O)NO)nn(Cc3ccccc3)c1-2
InChIKey: YHDJOFNEWZJYEC-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Boc-Lys (Ac)-AMC as fluorogenic substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based multimode microplate reader analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 541.65, ALogP 5.15, HBA 7, HBD 3, PSA 122.28, QED 0.14
Compound (SMILES): C=CC(=O)N1Cc2ncnc(N3CC[C@@H](Nc4ncc(Cl)c(OC)n4)C3)c2C1
InChIKey: ULDJGRDEMMWZSO-LLVKDONJSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/Cyclin K (unknown origin) using pS7-CTD peptide and ATP as substrate incubated for 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 401.86, ALogP 1.65, HBA 8, HBD 1, PSA 96.37, QED 0.76
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)SC[C@H]2CC[C@H](COCc3nc(-c4cnn(C)c4)c(-c4ccc(C#N)cc4)n3CCc3cnn(C)c3)CC2)cc1
InChIKey: VCSXUBAIPLXSMQ-WYIYAPPPSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Binding affinity to BAZ2A bromodomain (unknown origin) assessed as dissociation constant by BROMOscan technology
Measurement: Kd = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 1030.31
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4nc(-c5ccc(C(=O)Nc6ccc(Br)cc6F)cc5)[nH]c4c3)cc2)CC1
InChIKey: OKYSJTNUPVKAOB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full-length recombinant human PAK4 (1 to 591 residues) expressed in baculovirus expression system by ADP-Glo Max assay
Measurement: IC50 = 11.77 nM (pChEMBL 7.929999828338623)
Descriptors: MW 584.49, ALogP 6.8, HBA 4, HBD 2, PSA 64.26, QED 0.24
Compound (SMILES): CC(C)(O)c1csc([S@@](N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
InChIKey: JCQRNNNBOOKAPS-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 419.57, ALogP 3.89, HBA 4, HBD 3, PSA 104.78, QED 0.7
Compound (SMILES): COc1cc(Br)ccc1S(=O)(=O)Nc1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cc1
InChIKey: QWZQRQGXSDVPEA-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 566.43, ALogP 5.42, HBA 5, HBD 2, PSA 104.81, QED 0.31
Compound (SMILES): Cn1c(=O)n(C)c2cc(-n3cc(C(=O)O)c(=O)n(Cc4cc(Cl)cc(C(F)(F)F)c4)c3=O)ccc21
InChIKey: KIVHPCDUSSSLJL-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 508.84, ALogP 2.61, HBA 8, HBD 1, PSA 108.23, QED 0.46
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3cnn(C)c3)ncc2Cl)c1
InChIKey: XSJRZSVAMQBQHP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using poly (Glu:Tyr) as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 369.82, ALogP 3.48, HBA 7, HBD 3, PSA 96.76, QED 0.58
Compound (SMILES): Cn1nnc(-c2c(CC(=O)N(C3CCCC3)C(C(=O)NC34CC(C)(C3)C4)c3ccccc3)cnn2C)n1
InChIKey: GCJVWOKTKPETFI-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 502.62, ALogP 2.72, HBA 8, HBD 1, PSA 110.83, QED 0.51
Compound (SMILES): O=C(O)c1cccc2nc(-c3cccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)c3)cn12
InChIKey: VIPVEYJTKJMTGR-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.37, ALogP 7.12, HBA 6, HBD 1, PSA 89.86, QED 0.25
Compound (SMILES): O=C1NCc2cc(-c3cnc4[nH]ccc4c3)c(-c3ccc(F)cc3F)cc21
InChIKey: IDKGCGYYZJSQLD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulator activity at glutamate-stimulated rat mGluR2 receptor expressed in HEK293 cells assessed as inhibition of thallium flux preincubated for 2 mins 20 secs followed by glutamate addition and measured for 2.5 mins by fluorescence based analysis
Measurement: IC50 = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 361.35, ALogP 4.42, HBA 2, HBD 2, PSA 57.78, QED 0.56
Compound (SMILES): COc1cccc(COc2nc(N)nc3c2ncn3Cc2ccccc2)c1
InChIKey: CLDSWIINZKPTKN-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 = 1464.9 nM (pChEMBL 5.829999923706055)
Descriptors: MW 361.41, ALogP 3.04, HBA 7, HBD 1, PSA 88.08, QED 0.57
Compound (SMILES): Cc1nc(NC(=O)Nc2cc(C(C)(C)C)no2)ccc1Oc1c[nH]c2ncc(Cl)cc12
InChIKey: VAGFZPPLLYCIJP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.89, ALogP 5.64, HBA 6, HBD 3, PSA 117.96, QED 0.38
Compound (SMILES): COc1ccc(-c2cc3ccc4ccccc4c3oc2=O)cc1OC
InChIKey: VETCLIGZEBMNPS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate by amplex red staining based fluorometric analysis
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 332.36, ALogP 4.63, HBA 4, HBD 0, PSA 48.67, QED 0.41
Compound (SMILES): Nc1ccc(OCc2ccc(F)cc2)cc1NC(=O)C1CC1
InChIKey: DITJHKMRRYAHBA-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 300.33, ALogP 3.34, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): O=C(Cc1ccccc1)NC1CCCCC1NC(=O)C(=O)Nc1ccc(Oc2ccccc2)c(Cl)c1
InChIKey: QTPKOEVUJLOJSC-UHFFFAOYSA-N
Target: Laforin (SINGLE PROTEIN), Homo sapiens
UniProt: O95278
Assay: Inhibition of His-tagged laforin (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate assessed as substrate hydrolysis incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 506, ALogP 4.86, HBA 4, HBD 3, PSA 96.53, QED 0.4
Compound (SMILES): COC(=O)COc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)CC2)cc1
InChIKey: QSDINGJIBNVBES-CZIWCDLHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 500.45, ALogP 4.79, HBA 6, HBD 2, PSA 95.12, QED 0.4
Compound (SMILES): C=CC(=O)N(c1cc(OC)ccc1Cl)c1c(C#N)cnc2cc(OC)c(OC)cc12
InChIKey: YEMPIXHRTKWKLO-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild-type Bcr-Abl (unknown origin) in presence of ATP
Measurement: IC50 = 569 nM (pChEMBL 6.25)
Descriptors: MW 423.86, ALogP 4.64, HBA 6, HBD 0, PSA 84.68, QED 0.54
Compound (SMILES): CCCn1cc(-n2c(C)c(C(=O)Nc3cccc(C(=O)O)c3)c3cc(OC)ccc32)cn1
InChIKey: NJECRCRFWHQQDF-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC16:0 as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate analysis
Measurement: IC50 = 274.5 nM (pChEMBL 6.559999942779541)
Descriptors: MW 432.48, ALogP 4.5, HBA 6, HBD 2, PSA 98.38, QED 0.45
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)N1[C@@H](C(=O)OCc2ccccc2)C[C@@H]2CCC[C@@H]21
InChIKey: UQEZZUSACGLEAQ-INFCIIMISA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Binding affinity to TRPM8 (unknown origin) assessed as inhibition constant
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 441.61, ALogP 4.98, HBA 4, HBD 0, PSA 55.84, QED 0.56
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(=O)(=O)c2ccc(CNCc3ccc(Cl)cc3)cc2)c2ccc(Cl)cc12
InChIKey: CYBWQSOZSRXNNS-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 = 2337 nM (pChEMBL 5.630000114440918)
Descriptors: MW 571.48, ALogP 5.24, HBA 7, HBD 2, PSA 97.63, QED 0.22
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)n3cnc(-c4cccc(F)c4)n3)cc2)CC1
InChIKey: SGVCDABEZGYJLY-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 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 521.57, ALogP 3.29, HBA 8, HBD 0, PSA 97.63, QED 0.38
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1
InChIKey: ZSMHZYPGJYTDQM-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 = 668 nM (pChEMBL 6.170000076293945)
Descriptors: MW 494.37, ALogP 7.78, HBA 4, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): COc1ncc(C(CC(=O)O)CN2CC(C(F)(F)CCc3ccc4c(n3)NCCC4)C2)cc1C
InChIKey: VXADWZCMMBPIGM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 474.55, ALogP 3.91, HBA 6, HBD 2, PSA 87.58, QED 0.54
Compound (SMILES): CN(C)c1ccc(CCNc2c(Nc3ccc(Cl)cc3)c(=O)c2=O)cc1
InChIKey: GFJXJGZDTQGVRG-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 369.85, ALogP 3.4, HBA 5, HBD 2, PSA 61.44, QED 0.62
Compound (SMILES): O=C(O)C(=O)Nc1ccc2c(c1)s/c(=N\C(=O)c1cc(Br)c(Br)[nH]1)n2Cc1ccccc1
InChIKey: SRPSKGOSRJMORG-QLYXXIJNSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity incubated for 30 mins in presence of spermidine/ATP by fluorescence based analysis
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 578.24, ALogP 4.37, HBA 5, HBD 3, PSA 116.55, QED 0.31
Compound (SMILES): C[C@@H]1CN(c2nc(=O)n(C)c3c2ncn3CC2(O)CCC2)[C@@H](C)CN1C(c1ccc(Cl)cc1)C1CC(F)(F)C1
InChIKey: HOWKNOJFBHUPDI-BATLZEKGSA-N
Target: Diacylglycerol kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P23743
Assay: Inhibition of recombinant human DGKalpha using DLG as substrate preincubated with compound followed by substrate addition and measured after 90 mins in presence of ATP by ADP-Glo reagent based analysis
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 561.08, ALogP 4.38, HBA 8, HBD 1, PSA 79.42, QED 0.48
Compound (SMILES): COc1ccc(C(=O)O[C@]2(C)[C@H](C)CC[C@]3(C(=O)O)CC[C@]4(C)C(=CC[C@@H]5[C@@]6(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]6CC[C@]54C)[C@@H]32)cc1
InChIKey: HCGRJEHMIWUJIL-RVRKMMEWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ATCI as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by DTNB assay
Measurement: IC50 = 63500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 638.84, ALogP 6.02, HBA 7, HBD 4, PSA 133.52, QED 0.23
Compound (SMILES): CC(C)N(CCc1c(Br)[nH]c2ccccc12)C(C)C
InChIKey: GKZJVSCYINFGEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.28, ALogP 4.59, HBA 1, HBD 1, PSA 19.03, QED 0.85
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(Nc4c5c(nn4C)CCCC5)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: OWMDPUUQBRIXKS-MRXNPFEDSA-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 = 265.88 nM (pChEMBL 6.579999923706055)
Descriptors: MW 460.59, ALogP 4.16, HBA 8, HBD 2, PSA 91.21, QED 0.59
Compound (SMILES): O=C(O)c1csc(CCc2ccccc2)n1
InChIKey: JQBNOUSTIWPHQS-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 233.29, ALogP 2.63, HBA 3, HBD 1, PSA 50.19, QED 0.88
Compound (SMILES): COCC(F)(F)CNC(=O)N(C)[C@@H](C)c1ccncc1
InChIKey: AAPQTBCNTHJDDW-JTQLQIEISA-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 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 287.31, ALogP 2.07, HBA 3, HBD 1, PSA 54.46, QED 0.87
Compound (SMILES): CC(n1cc(-c2cccnc2)nn1)n1ccc(N2CCC[C@@H](NCC3CCC3)C2)cc1=O
InChIKey: XGEBLUNKIULUJL-BDPMCISCSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 433.56, ALogP 2.93, HBA 8, HBD 1, PSA 80.87, QED 0.62
Compound (SMILES): O=C1NN(c2ccc(Cl)cc2)C(=O)C1=Cc1cccc(C(=O)O)c1
InChIKey: OSEZWSUPLAZSNS-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of recombinant hexahistidine-tagged ALKBH5 (66 to 292 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) using (5'FAM-d(CAT)r(GGm6ACA)d(TATGT)-3'BHQ1) as substrate preincubated with compound followed by substrate addition and measured after 1 hrs by MazF RNA endonuclease digestion based microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.74, ALogP 2.5, HBA 3, HBD 2, PSA 86.71, QED 0.66
Compound (SMILES): Cc1c(-c2ccc(C(F)(F)F)cc2)ccc2nc(-c3cccc(CNCCO)c3)[nH]c12
InChIKey: SMWLCVCWWVNKJK-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of human VISTA assessed as dissociation constant by Surface plasmon resonance (SPR) analysis
Measurement: Kd = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 425.45, ALogP 5.31, HBA 3, HBD 3, PSA 60.94, QED 0.37
Compound (SMILES): COc1ccccc1C1=C(C#N)/C(=C(/C)c2nnn[nH]2)NC(C)(c2ccccc2OC)C1
InChIKey: SAPCYWAWYCKKOQ-PXLXIMEGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 428.5, ALogP 3.83, HBA 7, HBD 2, PSA 108.74, QED 0.64
Compound (SMILES): COc1ncc2c(-c3nc4cc(F)c(OC)cc4s3)cc(C)cc2n1
InChIKey: VPVKWPNYEYLVOO-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 21.39 nM (pChEMBL 7.670000076293945)
Descriptors: MW 355.39, ALogP 4.37, HBA 6, HBD 0, PSA 57.13, QED 0.55
Compound (SMILES): C[C@@H]1COC[C@H](c2ccc(C(F)(F)F)cc2)N1C(=O)c1cc2c3c(c(N)nc2cn1)COC3
InChIKey: YSPVNEABKLERGA-MPBGBICISA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 458.44, ALogP 3.86, HBA 6, HBD 1, PSA 90.57, QED 0.63
Compound (SMILES): CC(C)Oc1c(NC(=O)c2ccc(NC(=O)[C@@H](NC(=O)c3ccc(NC(=O)c4ccc(C#N)cc4)cc3)[C@H](C)O)cc2)ccc(C(=O)Nc2ccc(C(=O)O)cc2)c1O
InChIKey: FZGNXCCUXHERBF-AOXBRHMESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in gyrase supercoiling preincubated for 15 mins followed by relaxed pBR322 plasmid addition and measured after 30 mins by ethidium bromide staining based analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 798.81, ALogP 5.62, HBA 10, HBD 8, PSA 256.28, QED 0.07
Compound (SMILES): CC(C)[C@@H]1CCCN[C@H]1C(=O)N[C@@H](CCc1ccccc1)c1cc(-c2ccc(Cl)cc2)ccc1F
InChIKey: KMDWUVODGULBAL-OWPQXHQJSA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: P03421
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template/GTP/CTP/UTP/ATP-alpha-S as substrate mix incubated for 90 mins by Pyrophosphate Luminescence Detection Assay
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 493.07, ALogP 6.96, HBA 2, HBD 2, PSA 41.13, QED 0.36
Compound (SMILES): CN1CCN(c2ccc(C(=O)NC3CC4(CCN(c5ccc(C#N)c(C(F)(F)F)c5)C4)C3)cc2)CC1
InChIKey: JWUQYSSXBPIVSD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wildtype androgen receptor (unknown origin) transfected in HEK293 cells co-transfected with pGL4.35 assessed as inhibition of DHT-induced activation preincubated with compound for 30 mins followed by DHT addition and measured after 24 hrs by Bright glo reagent based analysis
Measurement: IC50 = 24.65 nM (pChEMBL 7.610000133514404)
Descriptors: MW 497.57, ALogP 4.12, HBA 5, HBD 1, PSA 62.61, QED 0.69
Compound (SMILES): CN(CCCOc1ccc([N+](=O)[O-])cc1)C(=O)c1cnc(N2CCN(c3ccc(C(=O)N4CCOCC4)cc3[N+](=O)[O-])CC2)nc1
InChIKey: SIOZWLOYQCNDGH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 634.65, ALogP 2.63, HBA 12, HBD 0, PSA 177.62, QED 0.17
Compound (SMILES): Cn1cc(Nc2ncc(C3CN(c4cc(-c5ccccc5)ccn4)C3)nc2C(N)=O)cn1
InChIKey: XRIHHRCQTWFTDL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MER (528 to 999 residues) extracted from baculovirus expression system preincubated for 30 mins followed by substrate/ATP addition measured after 60 mins by HTRF analysis
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 426.48, ALogP 2.72, HBA 8, HBD 2, PSA 114.85, QED 0.49
Compound (SMILES): CC(C)(O)C1CCCN1c1cc(F)c(N2CCC(NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1
InChIKey: TWCMWZMPXCQYDT-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in forskolin/IBMX-treated CHO cells incubated for 30 mins by HTRF HiRange cAMP assay
Measurement: EC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 510.94, ALogP 4.42, HBA 4, HBD 3, PSA 84.91, QED 0.56
Compound (SMILES): Nc1c(Cl)cc(C(=O)NCC2CCN(CCCCCNC(=O)CCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCC(=O)NCCCCCN3CCC(CNC(=O)c4cc(Cl)c(N)c5c4OCC5)CC3)CC2)c2c1CCO2
InChIKey: HZCOMEMUWUAETA-UHFFFAOYSA-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 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 1248.41
Compound (SMILES): Nc1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
InChIKey: ZTUOMJZTHSMGHJ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of his-tagged human recombinant KAT6A (194 to 810 residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 40 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 392.44, ALogP 3.8, HBA 5, HBD 2, PSA 102.4, QED 0.51
Compound (SMILES): Cn1cnc2ccc(-c3nc4cnc(C5CC5)cc4n(-c4ccc(OC(F)F)cc4)c3=O)cc21
InChIKey: XDENGTCKOYQTMI-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine and ATP as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins by kinase-glo max reagent based microplate reader analysis
Measurement: IC50 = 613.2 nM (pChEMBL 6.210000038146973)
Descriptors: MW 459.46, ALogP 4.81, HBA 7, HBD 0, PSA 74.83, QED 0.38
Compound (SMILES): COc1cc2c(=O)c3c(Cl)ccc(CC(=O)O)c3[nH]c2c(C)c1C
InChIKey: ANJFVJPJTHFHFC-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to His-tagged STING (unknown origin) incubated for 3 hrs by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.78, ALogP 3.59, HBA 3, HBD 2, PSA 79.39, QED 0.71
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccc(Cl)cc12
InChIKey: CVAQMIMOJQJILW-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 497.31, ALogP 3.86, HBA 8, HBD 1, PSA 128.74, QED 0.25
Compound (SMILES): COc1ccc(-c2c(NC(=O)Nc3ccccc3)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SWADANURJJDILL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 73810 nM (pChEMBL 4.130000114440918)
Descriptors: MW 463.52, ALogP 3.84, HBA 6, HBD 3, PSA 128.34, QED 0.4
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4cccc(NC(=O)c6ccc(C)c(C)c6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: HONJQSQOHDFHIR-UMQNPBTBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat MOR expressed in CHO cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 630.78, ALogP 6.45, HBA 6, HBD 1, PSA 77.1, QED 0.23
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(NCc3ccc(Cl)cc3)cc2o1
InChIKey: BLOZQGHQQXDCKF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 353.73, ALogP 5.08, HBA 3, HBD 1, PSA 42.24, QED 0.67
Compound (SMILES): C/C(=N\OCc1cn(-c2ccc(C#N)cc2)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: OXZBUTGXMQPWII-VULFUBBASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 184.2 nM (pChEMBL 6.739999771118164)
Descriptors: MW 477.51, ALogP 1.62, HBA 11, HBD 1, PSA 166.96, QED 0.31
Compound (SMILES): CC(C)[C@@H]1CCCN[C@H]1C(=O)N[C@@H](CCc1ccccc1)c1nc(-c2ccc(Cl)cc2)cs1
InChIKey: PGBVRBAJCZVHPL-SONWIMMPSA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: P03421
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template (5-Bi-UUUGUUCGCGU) incubated for 120 mins in presence of ATP/GTP by SPA primer extension enzymatic assay
Measurement: IC50 > 19700 nM (pChEMBL 4.705999851226807)
Descriptors: MW 482.09, ALogP 6.28, HBA 4, HBD 2, PSA 54.02, QED 0.4
Compound (SMILES): CCc1cccc(NC(=O)NC(=O)CSC(=S)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIKey: PPKZEVXGVQNSMN-UHFFFAOYSA-N
Target: Annexin A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12429
Assay: Binding affinity to CM5 chip-immobilized C-terminal 6xHis-tagged recombinant human ANXA3 extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 545.69, ALogP 4.34, HBA 6, HBD 3, PSA 102.9, QED 0.4
Compound (SMILES): C[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(F)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: NBWKVVZKNGWECZ-NFPQMFLLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human A3AR stably expressed in HeLa cell membrane
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 403.85, ALogP 2.53, HBA 7, HBD 3, PSA 96.09, QED 0.58
Compound (SMILES): COc1nc([C@H]2C[C@@H]2c2cccc(-c3ccccc3)c2C)ccc1CN1CCSCC1
InChIKey: LHVGVWHHNXKWRV-RPBOFIJWSA-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 430.62, ALogP 5.89, HBA 4, HBD 0, PSA 25.36, QED 0.49
Compound (SMILES): Cc1c(-c2cc(O[C@H](CO)c3ccc(F)cn3)c3c(Cl)cnn3c2)nnn1C1CCN(C#N)CC1
InChIKey: OYUCEQFRNJABJW-OAQYLSRUSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 = 108.2 nM (pChEMBL 6.96999979019165)
Descriptors: MW 496.93, ALogP 3.32, HBA 10, HBD 1, PSA 117.39, QED 0.4
Compound (SMILES): COCCOc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2C[C@@](CNCCCCCCCc2cccc4c2CN(C2CCC(=O)NC2=O)C4=O)(c2ccccc2)O3)c1F
InChIKey: HDBHWBNCKNBVGM-GDIMGYMSSA-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 811.35, ALogP 6.64, HBA 8, HBD 3, PSA 149.29, QED 0.07
Compound (SMILES): CC1(c2ccc(COc3cccc(C4=CCN(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)CC4)n3)c(F)c2)CC(F)(F)C1
InChIKey: NCPPJNMGWWWJED-SANMLTNESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 632.68, ALogP 6.61, HBA 7, HBD 1, PSA 89.71, QED 0.21
Compound (SMILES): O=[N+]([O-])c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: VHVORGQOUOILSR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at LBP of Androgen receptor LBD (unknown origin) by PolarScreen competitive binding assay
Measurement: IC50 = 8530 nM (pChEMBL 5.070000171661377)
Descriptors: MW 283.21, ALogP 3.75, HBA 4, HBD 1, PSA 68.06, QED 0.69
Compound (SMILES): O=C(NCCCN1CCOCC1)[C@H]1C[C@H](c2ccccc2)CN1C(=O)c1cc(C2CC2)c(O)cc1O
InChIKey: XCXDMGICEJTIPU-XUZZJYLKSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Inhibition of GRP94 (unknown origin) incubated for 12 to 16 hrs by FP competition assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 493.6, ALogP 2.81, HBA 6, HBD 3, PSA 102.34, QED 0.49
Compound (SMILES): O=C(O)CCCCCN(c1cccc(F)c1)c1ccnc2ccc(C(F)(F)F)cc12
InChIKey: YFXDLFPWDAOCMM-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin) expressed in HEK293 cells using 14C-uric acid as substrate
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 420.41, ALogP 6.18, HBA 3, HBD 1, PSA 53.43, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](C=O)Cc1ccccc1
InChIKey: KWOQGIRGWSNHLS-WQHODERWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 3.16, HBA 3, HBD 2, PSA 75.27, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccccn1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: ZJUAUBJZOCWUQV-HKUYNNGSSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.45, ALogP 2.15, HBA 4, HBD 2, PSA 88.16, QED 0.66
Compound (SMILES): O=c1oc2cc(O)ccc2c2ccc(OCc3ccccc3)cc12
InChIKey: XHFYRAVHQGQSKG-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using cAMP/cGMP as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.33, ALogP 4.23, HBA 4, HBD 1, PSA 59.67, QED 0.45
Compound (SMILES): CC(=O)NNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc32)cc1
InChIKey: RKKPTUIMAWRKJD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human HDAC6 using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.44, ALogP 3.68, HBA 4, HBD 2, PSA 74.33, QED 0.68
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(C)CC43CC3)nc2n1-c1cccc(C2(O)COC2)n1
InChIKey: AHASZNFGKFRVOQ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human WEE1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 511.59, ALogP 2.6, HBA 10, HBD 2, PSA 110.33, QED 0.38
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc(F)cn1
InChIKey: LYOKDUSHSWCPNY-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human WEE1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 460.52, ALogP 2.8, HBA 9, HBD 1, PSA 84.11, QED 0.44
Compound (SMILES): O=C1CN(c2c(O)cc(CC3CCCN(CC4CC4)C3)cc2F)S(=O)(=O)N1
InChIKey: AXFCSNKGTLELGY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of full length human recombinant PTPN2 (1 to 387 residues)
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 397.47, ALogP 1.38, HBA 5, HBD 2, PSA 89.95, QED 0.78
Compound (SMILES): Cc1cc(C)cc(NNC(=O)[C@H]2CCCN2C(=O)Nc2ccc(C(F)(F)F)cc2)c1
InChIKey: IVWJZINWGOSNLM-GOSISDBHSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 420.44, ALogP 4.46, HBA 3, HBD 3, PSA 73.47, QED 0.64
Compound (SMILES): COc1ccn2c(-c3ccnc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: UYAVSNOGYWABKL-JSGCOSHPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual patch-clamp assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 342.38, ALogP 1.91, HBA 7, HBD 2, PSA 76.37, QED 0.75
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NC4CCC(NC(=O)CCCCn5cc(CCC(=O)Oc6ccccc6C(=O)O)nn5)CC4)c3C2=O)C(=O)N1
InChIKey: RQCHROSBEWTPMH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using S0168-2 as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by microplate reader analysis
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 713.75, ALogP 2.63, HBA 12, HBD 4, PSA 218.99, QED 0.08
Compound (SMILES): Nc1c(Cl)cc(C(=O)NCC2CCN(CCCCCC(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNC(=O)CCCCCN3CCC(CNC(=O)c4cc(Cl)c(N)c5c4OCC5)CC3)CC2)c2c1CCO2
InChIKey: VVAWLNVSIDNTLG-UHFFFAOYSA-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 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 1248.41
Compound (SMILES): COc1ccc(C(=O)O)cc1NS(=O)(=O)c1cc(Cl)ccc1C
InChIKey: YDDQPTCJBCTDGE-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.8, ALogP 3.16, HBA 4, HBD 2, PSA 92.7, QED 0.86
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ccc(Cl)cc12
InChIKey: AOHAETGIDWZYNE-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual cells transfected with HT-DNA /2',3'-cGAMP by luciferase based assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 353.73, ALogP 5.48, HBA 1, HBD 3, PSA 56.92, QED 0.56
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1C(=O)Oc1ccc(F)cc1
InChIKey: KNWNPZDEIIKBQN-QHCPKHFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 2.24 nM (pChEMBL 8.649999618530273)
Descriptors: MW 571.61, ALogP 4.5, HBA 9, HBD 1, PSA 115.77, QED 0.25
Compound (SMILES): CCn1cc(-n2nc(C(=O)Nc3cccc(S(N)(=O)=O)c3)c3c2C(=O)N(c2ccccc2)CC3)cn1
InChIKey: WIOKEFZGRHJBOQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate assessed as choline release from LPC 16:0 preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 687.5 nM (pChEMBL 6.159999847412109)
Descriptors: MW 505.56, ALogP 2.19, HBA 8, HBD 2, PSA 145.21, QED 0.41
Compound (SMILES): COc1cc2c(Nc3ccc(Oc4ccccc4F)c(Br)c3)ncnc2cc1OCC1CCN(C)CC1
InChIKey: GLGATRQBEFEOKX-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 567.46, ALogP 6.8, HBA 7, HBD 1, PSA 68.74, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: XRNARPIBIZCNKL-UHFFFAOYSA-N
Target: Sodium-dependent organic anion transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q3KNW5
Assay: Inhibition of C-terminal GFP-fused human SOAT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]DHEAS transport preincubated for 5 mins followed by [3H]DHEAS addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 480.33, ALogP 5.26, HBA 5, HBD 2, PSA 118.41, QED 0.37
Compound (SMILES): CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4cc(F)cnc4-c4cnn(C(F)F)c4)CC3)C2)C1
InChIKey: PZONTIOFLBZAIH-GOSISDBHSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Modulatory activity at M4 receptor (unknown origin) expressed in CHO-K1 cells assessed as cAMP production by TR-FRET analysis
Measurement: EC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 478.52, ALogP 3.61, HBA 7, HBD 0, PSA 66.73, QED 0.65
Compound (SMILES): C.CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCCCCNC(C)=O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O
InChIKey: DAWMPXFXWXWNNA-CVSUTIBXSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of PPIA (unknown origin)
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1319.83
Compound (SMILES): NCCc1c[nH]c2c(F)ccc(O)c12
InChIKey: AMPWOXFWJLHFJO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A receptor (unknown origin) stably transfected in HEK293 cells assessed as increase in calcium flux measured after 50 mins by Fluo-4 DirectTM dye based FLIPR assay
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 194.21, ALogP 1.51, HBA 2, HBD 3, PSA 62.04, QED 0.68
Compound (SMILES): CNC(=O)c1ccc2nc(N3CC(c4cnc(Nc5cnn(C)c5)c(C(N)=O)n4)C3)oc2c1
InChIKey: UPFAZCYEEMIWET-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MER (528 to 999 residues) extracted from baculovirus expression system preincubated for 30 mins followed by substrate/ATP addition measured after 60 mins by HTRF analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 447.46, ALogP 1.16, HBA 10, HBD 3, PSA 157.09, QED 0.39
Compound (SMILES): S=C1Cc2c(cccc2-c2ccc(Cl)cc2Cl)N1
InChIKey: DLAVRCZEYBDVOF-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 294.21, ALogP 4.96, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): COCn1cc(-n2c(C)c(C(=O)Nc3ccc(C(=O)O)cc3)c3cc(OC)c(Cl)cc32)cn1
InChIKey: QPJVOWBAXZNZRL-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate pre-incubated with compound for 20 min followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 468.9, ALogP 4.35, HBA 7, HBD 2, PSA 107.61, QED 0.42
Compound (SMILES): Cc1cc(-c2c(C)n[nH]c2C)cc(Cl)c1Nc1ccsc1C(=O)O
InChIKey: OTHWSRSUQJSGNN-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal truncated FTO demethylation (unknown origin) using 5'-ATTGCCATTCTCGATAGG(dm6A)TCCGGTCAAACCTAGACGAA-3' ssDNA template incubated for 2 hrs by PAGE-based assay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 361.85, ALogP 5.16, HBA 4, HBD 3, PSA 78.01, QED 0.6
Compound (SMILES): CN(C)CC#Cc1ccc2[nH]nc(-c3ccnc(N)n3)c2c1
InChIKey: GIPZDUVROJFPAW-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 292.35, ALogP 1.52, HBA 5, HBD 2, PSA 83.72, QED 0.7
Compound (SMILES): CCOC(=O)c1nn(-c2ccnc(N[C@H]3CCN(C(=O)C4CC4)C3)n2)cc1/C=C/c1ccccc1
InChIKey: SJPWDQQWDOKTIE-SHBDEGQCSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counter analysis
Measurement: IC50 = 9350 nM (pChEMBL 5.03000020980835)
Descriptors: MW 472.55, ALogP 3.43, HBA 8, HBD 1, PSA 102.24, QED 0.5
Compound (SMILES): Cc1c(-c2ccc(F)cc2)ccc2nc(-c3cccc(CNCCN)c3)[nH]c12
InChIKey: GYNUYDOOUFPUAN-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of human VISTA assessed as dissociation constant by Surface plasmon resonance (SPR) analysis
Measurement: Kd = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 374.46, ALogP 4.39, HBA 3, HBD 3, PSA 66.73, QED 0.44
Compound (SMILES): O=C(NCCCc1cccnc1)Nc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)C2CCCC2)cc1
InChIKey: PYIJMHVSGSHTMZ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by fluorescence based microtiter plate reader analysis
Measurement: IC50 = 3.15 nM (pChEMBL 8.5)
Descriptors: MW 527.09, ALogP 5.62, HBA 4, HBD 2, PSA 91.4, QED 0.34
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cccc(Oc4cccc(F)n4)c3)n(-c3ccncn3)c2C1
InChIKey: IVHDCKMUHUWXGL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 428.43, ALogP 3.68, HBA 7, HBD 0, PSA 86.03, QED 0.36