lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(CN4CCC(C(=O)NC(CO)CO)CC4)cc1F)(C3)C2
InChIKey: HWJQTNBZUZKTCJ-QABPAKMRSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 530.69, ALogP 3.38, HBA 5, HBD 5, PSA 113.93, QED 0.35
Compound (SMILES): C[C@H]1C[C@@H](N2C(=N)N[C@](C)(c3cccc(-c4ccc(OC(F)(F)F)nc4)c3Cl)CC2=O)CCS1(=O)=O
InChIKey: PMXBUZBDKXFIJP-XUHFEKCNSA-N
Target: Plasmepsin X (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IAS0
Assay: Inhibition of Plasmodium falciparum Plasmepsin X using Dabcyl-GSMLEVENDAEG-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every 2 mins for 30 mins by FRET assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 544.98, ALogP 4.24, HBA 6, HBD 2, PSA 112.45, QED 0.6
Compound (SMILES): O=C(C1CN(CCNc2cn[nH]c(=O)c2C(F)(F)F)C1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIKey: BMLHDXRFHIHSIB-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of human recombinant N-terminal FLAG tagged PARP7 (400 to 657 end residues) incubated for 1 hr by ELISA assay
Measurement: IC50 = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 520.44, ALogP 1.29, HBA 8, HBD 2, PSA 110.35, QED 0.55
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)c(N4CCOCC4)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: CPPKXSQKLCJLNX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr by FRET assay
Measurement: IC50 = 76.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 507.57, ALogP 3.54, HBA 10, HBD 3, PSA 118.04, QED 0.35
Compound (SMILES): CC(C)(C)C(=O)n1nc(C2CCNCC2)c(F)c1NCc1ccc(Cl)s1
InChIKey: QYHLFIWGLVWPSH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 398.94, ALogP 4.5, HBA 6, HBD 2, PSA 58.95, QED 0.8
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: TXKHTABDJMNXCH-PUQAZJADSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 3972 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1867.13
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cc(F)cc(NC(=O)COCCOCCN)c3)oc12
InChIKey: XEFZSLVMWYLTMA-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant CYP1B1 (unknown origin) using 7-ethoxyresorufin as substrate preincubated for 5 mins followed by NADPH addition incubated for 35 mins by EROD assay
Measurement: IC50 = 4.43 nM (pChEMBL 8.350000381469727)
Descriptors: MW 540.54, ALogP 3.71, HBA 9, HBD 2, PSA 131.48, QED 0.2
Compound (SMILES): Cn1ccc(Nc2ncc3cc(-c4ccccc4Cl)c(=O)n(C[C@H]4CCCO4)c3n2)n1
InChIKey: IJSLEYWUYXGDOZ-OAHLLOKOSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 (117 to 389 residues) (unknown origin) expressed in Sf9 cells using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 436.9, ALogP 3.77, HBA 8, HBD 1, PSA 86.86, QED 0.51
Compound (SMILES): N[C@H](CNC(=O)c1nc(Nc2n[nH]c3ccccc23)c2cc(Cl)ccc2n1)Cc1ccccc1
InChIKey: HACQHWKWGJPASA-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by ADP-Glo plus luminescence kinase assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 471.95, ALogP 4.2, HBA 6, HBD 4, PSA 121.61, QED 0.28
Compound (SMILES): COc1cnc(Cl)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@H](O)CC2)s1
InChIKey: GTAKXBSSOLLWNA-HAQNSBGRSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 493.95, ALogP 4.04, HBA 9, HBD 2, PSA 119.35, QED 0.49
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2cccc(N(CCCl)CCCl)c2)CC1
InChIKey: VQLZHKJQZMMJOM-MDZDMXLPSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant human NAMPT preincubated for 5 mins followed by NAM addition measured for 15 mins by fluorescence based assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 531.53, ALogP 5.22, HBA 4, HBD 1, PSA 65.54, QED 0.22
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ccc(CNCc4ccncc4)cc3OC)c12
InChIKey: MPOBUAPSSPWCQR-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells incubated for 18 hrs by QUANTI-Blue reagent based SEAP reporter assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 446.56, ALogP 3.36, HBA 9, HBD 3, PSA 115.8, QED 0.3
Compound (SMILES): FC1CN(CCc2ccc(-c3noc(C(F)(F)F)n3)cc2)CCC1Nc1nc2ccccc2[nH]1
InChIKey: WOWIZYNRFMJTNA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO K1 cells measured after 4 min by QPatch assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 474.46, ALogP 4.7, HBA 6, HBD 2, PSA 82.87, QED 0.39
Compound (SMILES): Cn1nc(NC(=O)c2cc(Cl)c(O)c(Cl)n2)c2c(=O)n(Cc3ccccc3OC(F)(F)F)cnc21
InChIKey: NITUCTZNPCAYFS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 529.26, ALogP 3.74, HBA 9, HBD 2, PSA 124.16, QED 0.38
Compound (SMILES): COc1ccccc1-n1cnc2cc(NC(=O)CCc3ccncc3)ccc21
InChIKey: VOBZSZFYMDYSFN-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cell treated with compound for 5 mins followed by norepinephrine measured for 50 secs by microtitre plate method
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 372.43, ALogP 4, HBA 5, HBD 1, PSA 69.04, QED 0.56
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccc(Br)cc4Cl)o3)[C@H]2SC1
InChIKey: OAWHPKQWCMVDIF-OXQOHEQNSA-N
Target: Speckle-type POZ protein (SINGLE PROTEIN), Homo sapiens
UniProt: O43791
Assay: Inhibition of GST-tagged human SPOP MATH domain (28 to 166 residues) expressed in Escherichia coli BL21 CodonPlus (DE3)-RIPL cells using FITC-LACDEVTSTTSSSTA peptide as substrate assessed as inhibition of substrate binding to SPOP preincubated with compound for 30 mins followed by substrate addition and measured immediately by fluorescence polarization assay
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 539.79, ALogP 3.81, HBA 6, HBD 2, PSA 109.08, QED 0.52
Compound (SMILES): Cc1[nH]c(=O)ccc1N1CN(c2ccc(F)cc2C(C)C)c2cnc(C(F)(F)F)cc2C1=O
InChIKey: ZOFYFABDAAWNLG-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 ion channel expressed in HEK293 cells at -100 mV by Qpatch-voltage clamp electrophysiology assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 460.43, ALogP 5.12, HBA 4, HBD 1, PSA 69.3, QED 0.55
Compound (SMILES): Fc1ccc(CC2CCN(CC#Cc3ccc4cn[nH]c4c3)CC2)cc1
InChIKey: NZCJQGRNQXUFHC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L-M(TK-) cell membrane coexpressing GluN1a assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 347.44, ALogP 4.01, HBA 2, HBD 1, PSA 31.92, QED 0.73
Compound (SMILES): O=C(OCc1ccccc1)c1ccc(-c2cc3ncc(C(=O)c4cc([N+](=O)[O-])ccc4O)cn3n2)cc1
InChIKey: DLKDKNPZZBCHSR-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) using 5'-ATTGTCA(m6A)CAGCAGA-FAM-3' as substrate incubated for 30 mins by FP assay
Measurement: IC50 = 7880 nM (pChEMBL 5.099999904632568)
Descriptors: MW 494.46, ALogP 4.6, HBA 9, HBD 1, PSA 136.93, QED 0.15
Compound (SMILES): OC[C@H]1CCN(Cc2cnc3c(N4CCc5c(-c6ccccc6)cccc54)ncnc3c2)C1
InChIKey: KCDCFNRRWSGUIB-IBGZPJMESA-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 (unknown origin) protein-protein interaction incubated for 105 mins by HTRF assay
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 437.55, ALogP 4.2, HBA 6, HBD 1, PSA 65.38, QED 0.5
Compound (SMILES): O=C(CCc1c(-c2ccc(Cl)cc2)[nH]c(C2(C(F)(F)F)CC2)c1F)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: BQQJILZFTJCEJB-DYVFJYSZSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of wild type APOL1 containing G0 in human U2OS cells incubated for 80 mins by thallium flux based FLIPR assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 473.85, ALogP 2.98, HBA 3, HBD 4, PSA 94.22, QED 0.49
Compound (SMILES): CCOc1ccn(-c2ccc(Cl)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCOCC5)cn4)sc23)c(F)c1
InChIKey: SHTFHGKFUJAPEF-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of N-terminal GST-tagged human recombinant RON (979 to 1400(end) residues) expressed in Sf21 cells incubated for 20 mins followed by ATP addition measured after 60 mins by TR-FRET based LanthaScreen kinase assay
Measurement: IC50 = 2.55 nM (pChEMBL 8.59000015258789)
Descriptors: MW 712.2, ALogP 7.58, HBA 10, HBD 1, PSA 107.81, QED 0.16
Compound (SMILES): COc1cc(O)c(Cl)cc1/C=C/C(=O)c1ccc(Br)cc1
InChIKey: OMBFPRVEHVXVSY-QPJJXVBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using GP-BAN as fluorescent substrate preincubated for 5 mins followed by substrate addition and measured for 20 mins by microplate reader analysis
Measurement: IC50 = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 367.63, ALogP 4.71, HBA 3, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)c1ccc(-c2cccnc2)cc1
InChIKey: JGPPAABCUOMAQN-PGWJBFNOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 3.75 nM (pChEMBL 8.430000305175781)
Descriptors: MW 537.54, ALogP 6.56, HBA 4, HBD 1, PSA 48.47, QED 0.37
Compound (SMILES): C=Cc1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1
InChIKey: XEVBXECSHSMANV-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 345.36, ALogP 1.92, HBA 6, HBD 1, PSA 80.77, QED 0.61
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)Nc1ccc2ccccc2c1
InChIKey: ZRUABSTURMZVPJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 578.1, ALogP 5.02, HBA 7, HBD 6, PSA 140.3, QED 0.1
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(OCCCN3CCOCC3)cc(O)c12
InChIKey: ZOYBATCVEMTMCE-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of beta-catenin (unknown origin) to BCL9-FAM (unknown origin) protein-protein interaction preincubated for 2 hrs followed by BCL9 addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 12290 nM (pChEMBL 4.909999847412109)
Descriptors: MW 429.43, ALogP 2.38, HBA 9, HBD 4, PSA 132.83, QED 0.34
Compound (SMILES): Cc1nn(-c2ccccc2)nc1C(=O)NCc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: BQPZKWQDCVCBBC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 426.48, ALogP 3.34, HBA 6, HBD 3, PSA 114.93, QED 0.41
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/n1cc(F)c(=O)[nH]c1=O
InChIKey: RESICFNPLNQAOX-SNAWJCMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of C-terminal his6-tagged mouse EGFR by TR-FRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 500.85, ALogP 3.27, HBA 8, HBD 3, PSA 131, QED 0.35
Compound (SMILES): CO[C@H]1CC[C@H](CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN5CC6=C(c7ccc(Cl)cc7)CC(C)(C)C[C@H]6OCCCOC[C@@H]5C4)cc3N3CCCOc4nc5[nH]ccc5cc43)cc2[N+](=O)[O-])OC1
InChIKey: AWGQQZVAXXLVMT-BDPCEMNPSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human Bcl-xL expressed in Escherichia coli BL21(DE3) T1R cells preincubated under shaking condition for 1 min and measured after 3 hrs by TR-FRET assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 1039.65
Compound (SMILES): CC(C)C(=O)n1nc(-c2ccccn2)nc1NCc1ccc(F)cc1
InChIKey: JJBCWWGLFWYYKV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 339.37, ALogP 3.39, HBA 6, HBD 1, PSA 72.7, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)Nc2cncc(-c3ccc(OCC4(C)CCOC4)c(C)c3)n2)cn1
InChIKey: CUWGOPLZGUTPNJ-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of N-terminal/C-termianl Flag-tagged POLQ (unknown origin) (2 to 2590 residues) expressed in baculovirus incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 433.51, ALogP 4.6, HBA 6, HBD 2, PSA 98.26, QED 0.59
Compound (SMILES): CC(C)c1nc(-c2cnc(N)c(C(F)(F)F)c2)cn1C1CC1
InChIKey: IUGHSPIWCLYJEY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of doxycycline-inducible human DLK transfected in HEK293 cells assessed as reduction in c-Jun phosphorylation at Ser63 residue incubated for 5 hrs
Measurement: IC50 = 3615 nM (pChEMBL 5.440000057220459)
Descriptors: MW 310.32, ALogP 4, HBA 4, HBD 1, PSA 56.73, QED 0.93
Compound (SMILES): COc1c(COc2ccc(CN3CCC[C@H]3C(=O)O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: GFXNAJHBRKIUJM-HKBQPEDESA-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) incubated for 1 hr by HTRF assay
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 548.64, ALogP 6.44, HBA 6, HBD 1, PSA 92.02, QED 0.23
Compound (SMILES): O=C1Nc2ccc(NCc3cc(F)cc(F)c3)cc2/C1=C/c1ncc[nH]1
InChIKey: JRHXSWJINOISDM-SXGWCWSVSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type TRKA (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 352.34, ALogP 3.79, HBA 3, HBD 3, PSA 69.81, QED 0.63
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCC(F)CC5)cn4)sc23)c(F)c1
InChIKey: AEGZFDMLDSCPCL-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of N-terminal GST-tagged human recombinant RON (979 to 1400(end) residues) expressed in Sf21 cells incubated for 20 mins followed by ATP addition measured after 60 mins by TR-FRET based LanthaScreen kinase assay
Measurement: IC50 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 711.77, ALogP 8.16, HBA 9, HBD 1, PSA 98.58, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=S)Nc3ccccc3)C2)nc1
InChIKey: RURNFMSWOBQBQV-ZDUSSCGKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 321.1 nM (pChEMBL 6.489999771118164)
Descriptors: MW 377.5, ALogP 1.29, HBA 5, HBD 3, PSA 100.35, QED 0.69
Compound (SMILES): C[C@@H](Nc1ccc(-c2ccc3c(c2)oc(=O)n3C)cn1)c1ccc(F)cc1
InChIKey: PFGSQGIYPAFUBD-CYBMUJFWSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in human HEK293 cells assessed as effect on calcium flux incubated for 5 mins by FLIPR analysis
Measurement: EC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 363.39, ALogP 4.51, HBA 5, HBD 1, PSA 60.06, QED 0.58
Compound (SMILES): Cn1c(-c2cc3cc(C(=O)N4CCCC(N)C4)ccc3n2N)cc2ccccc21
InChIKey: XERIXIFQJJFPGS-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of N-terminal GST-tagged PAD4 (unknown origin) expressed in Escherichia coli incubated for 1 hr by spectrophotometric method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 387.49, ALogP 3.08, HBA 5, HBD 2, PSA 82.21, QED 0.52
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccc(CC4CCN(C(=O)C(C)(C)C)CC4)c(C#N)c3)c(Cl)c2)cc1
InChIKey: LDDPOUKMOGLKAT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled SRC1 coactivator peptide recruitment incubated for 1 hr by dual FRET assay
Measurement: XC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 654.66, ALogP 7.33, HBA 5, HBD 1, PSA 107.34, QED 0.27
Compound (SMILES): CO[C@@H]1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC(=O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)OC(C)C)CC[C@H]3[C@H]12
InChIKey: XCRWPHKLECMWEJ-QVRKFBGTSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Positive allosteric modulator activity at human TGR5 expressed in HEK293T cells assessed as increase in cAMP accumulation incubated for 1 hr at 37 degC and further incubated for 1 hr at room temperature by glosensor cAMP accumulation assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 462.67, ALogP 5.18, HBA 5, HBD 1, PSA 72.83, QED 0.55
Compound (SMILES): COc1ccc2cc1COC/C=C/COCc1cc(ccc1OCCN1CCCC1)Nc1nccc-2n1
InChIKey: HLNMMXYNDBSAPI-SNAWJCMRSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.62, ALogP 4.97, HBA 8, HBD 1, PSA 77.97, QED 0.49
Compound (SMILES): CO[C@H]1CC[C@H](NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)CC1
InChIKey: CIEDQRFRRJHOSA-FIMUYXNPSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 2.67, HBA 6, HBD 2, PSA 75.61, QED 0.83
Compound (SMILES): Cn1c(=O)c2c(c3cc(Nc4ccnc(F)c4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
InChIKey: MCRHRRIGPAVFNY-SFHVURJKSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of N-terminal Trx/6His/HRV3C-tagged human BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI using RSEIISTAPSSWVVPGP-Cys-AlexaFluor 633-amide as substrate measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 450.85, ALogP 4.69, HBA 6, HBD 2, PSA 68.18, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N2
InChIKey: MFKVBNVVQUCKMW-WFJHJUOYSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human ACE2 (18 to 740 residues) using Mca-APK(Dnp) as substrate incubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 2144.54
Compound (SMILES): N#Cc1cccc(COc2ccc(-c3ncc(C(=O)O)cn3)cc2)c1Cl
InChIKey: SWCVPZICRIKYCQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 365.78, ALogP 3.95, HBA 5, HBD 1, PSA 96.1, QED 0.74
Compound (SMILES): Cc1c(-c2ccccc2)ccc2nc(-c3cccc(CNC[C@H](O)CC(=O)O)c3)[nH]c12
InChIKey: DUSGSJFAAIBNDP-HXUWFJFHSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by SPR assay
Measurement: Kd = 1775 nM (pChEMBL 5.75)
Descriptors: MW 415.49, ALogP 4.13, HBA 4, HBD 4, PSA 98.24, QED 0.35
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccncc2C)s1
InChIKey: AYBHNWUHDKNMFS-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 341.4, ALogP 2.87, HBA 7, HBD 1, PSA 89.89, QED 0.78
Compound (SMILES): COc1cnc(C)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CCC[C@@H](O)C2)s1
InChIKey: IAMXFFBJSAFZRT-KGLIPLIRSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 473.53, ALogP 3.69, HBA 9, HBD 2, PSA 119.35, QED 0.56
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccnc3[nH]ccc23)nc2c(C(N)=O)csc12
InChIKey: UUFFAOJGDYFALV-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 394.46, ALogP 2.56, HBA 7, HBD 2, PSA 110.02, QED 0.55
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCNCC5)o4)cc3OC)nc2N1C1CCCC1
InChIKey: GKIDKQUOZUBMNT-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 547.66, ALogP 3.19, HBA 11, HBD 2, PSA 124.78, QED 0.43
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)N6CCC7(CC6)CC(Nc6cccc8c6C(=O)N(C6CCC(=O)NC6=O)C8=O)C7)nc5)ncc34)nn2C2CCOCC2)C1
InChIKey: CLMAGEKQBJFDQU-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Induction of CBP degradation in human RS4-11 cells incubated for 4 hrs by Western blot assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 875.99, ALogP 5.31, HBA 12, HBD 2, PSA 189.03, QED 0.2
Compound (SMILES): COc1ccc(C(=O)N2CCC(CNc3nc(NCCN)nc4c3cnn4C)CC2)cc1Cl
InChIKey: YKLDNXUHKXHNFU-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 7618 nM (pChEMBL 5.119999885559082)
Descriptors: MW 472.98, ALogP 2.36, HBA 9, HBD 3, PSA 123.22, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(N2N=C(Nc3ccc(Oc4ccncc4)cc3)c3c[nH]c4ncnc2c34)CC1
InChIKey: HGHMXHPZCFHFFX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 140 mins in presence of ATP and [gamma-33p] ATP by hotspot assay
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 480.53, ALogP 3.92, HBA 8, HBD 2, PSA 111.63, QED 0.42
Compound (SMILES): COc1ccc(OC)c2c1sc1nnc(SC)n12
InChIKey: USKSRROUIHCFBI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 281.36, ALogP 2.68, HBA 7, HBD 0, PSA 48.65, QED 0.69
Compound (SMILES): CC1CC(=O)C2=C(C1)Nc1cc([N+](=O)[O-])ccc1N(C(=O)CCl)C2c1ccc(F)cc1F
InChIKey: WNMJYDMOARFFHV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 461.85, ALogP 4.86, HBA 5, HBD 1, PSA 92.55, QED 0.4
Compound (SMILES): O=C(Nc1cccc2ncn(Cc3ccc(C(F)(F)F)nc3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: VJRPOLWNHFDJHC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 509.27, ALogP 5.12, HBA 6, HBD 2, PSA 97.11, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(COc2ccc(-c3cc(C(=O)NCc4ccc(C(=O)NO)cc4)ccn3)cc2)CC1
InChIKey: PVCBHRYFZHGKKN-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as a substrate by amplex red/HRP based fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.65, ALogP 4.82, HBA 7, HBD 3, PSA 130.09, QED 0.27
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: DJKPSRXYIGPHGN-XUSCSWOFSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of recombinant human MMP7 using MOCAc-Pro-Leu-Gly-Leu-A2pr-(Dnp)-Ala-Arg-NH2 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 817.28, ALogP 2.11, HBA 8, HBD 6, PSA 234.17, QED 0.14
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cccc(CNc2ccc(C(=O)Nc3cccc(OP(=O)(O)O)c3)cc2C2CC3CCC2C3)c1
InChIKey: ZKEFTGYAARZNRJ-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of recombinant human Wip1 (1 to 420 residues) using human ATM phosphopeptide (AFEEG-pS-QSTTIGY) as substrate incubated for 7 mins by Bio-mol green assay
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 646.08, ALogP 7.83, HBA 5, HBD 5, PSA 136.99, QED 0.11
Compound (SMILES): Cc1nc2ccc(N3CCCC3)cc2c(=O)[nH]1
InChIKey: HJGSIAJAAYJGHP-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 229.28, ALogP 1.83, HBA 3, HBD 1, PSA 48.99, QED 0.81
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2OC(F)(F)F)c(=O)c2c(NC(=O)c3cc(Cl)c(O)c(Cl)c3)cccc21
InChIKey: BSIBEGKVMGTRRY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 554.31, ALogP 4.91, HBA 7, HBD 2, PSA 102.56, QED 0.37
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(CN2Cc3c(cccc3-c3ncco3)C2=O)C2(CCCC2)C1
InChIKey: WUCMYRVFRDHTRN-JPZYQRIQSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal 6-His tagged human USP19 (1 to 1290 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 519.69, ALogP 5.43, HBA 5, HBD 1, PSA 86.88, QED 0.55
Compound (SMILES): CCOc1ccccc1N1CCN(c2ccc(-c3nc4cc(C)ccc4[nH]3)cc2)CC1
InChIKey: XCEVBIGVGQJUBS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate incubated for 60 mins by Amplex Red reagent and horseradish peroxidase based fluorescence microplate reader analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 412.54, ALogP 5.26, HBA 4, HBD 1, PSA 44.39, QED 0.49
Compound (SMILES): COc1cccc(-c2cnc3c(Nc4ccc(S(=O)(=O)N5CCCC5)cc4)cc(N[C@H]4CC[C@H](N)CC4)nn23)c1
InChIKey: CXJRLPNYPZHVTC-AFARHQOCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-ITD mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 561.71, ALogP 4.61, HBA 9, HBD 3, PSA 126.88, QED 0.28
Compound (SMILES): CCCC[C@@H](N)[C@H](O)C(=O)N1CCC[C@H]1C(=O)OC
InChIKey: ULBOXCVDXKITNH-VWYCJHECSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of recombinant human PEPD using Ala-Pro as substrate assessed as alanine release by measuring increase in fluorescense signal by fluorescence based analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 272.35, ALogP 0.03, HBA 5, HBD 2, PSA 92.86, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN/C(N)=N/C(=O)NCCCCNC(=O)C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: MYUITEJWJZHTBH-HNBLRUEUSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from human Y1R expressed in SK-N-MC cells
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 1136.33
Compound (SMILES): [2H]C([2H])(Nc1c(CO)cnc2c(C3CC3)cc(C#N)cc12)c1ccc(OC)c(Cl)c1
InChIKey: FGBIHGKWPVSHSO-KBMKNGFXSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A1 by fluorescence based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 393.87, ALogP 4.75, HBA 5, HBD 2, PSA 78.17, QED 0.63
Compound (SMILES): CC(C)(C)c1ccc(Oc2ccccc2CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)cc1
InChIKey: MSYBIEBHXGMMAQ-NRFANRHFSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 523.52, ALogP 4.19, HBA 8, HBD 3, PSA 154.61, QED 0.19
Compound (SMILES): Nc1ccc(Sc2ccnc(Nc3ccc(NC4CCNC4)cc3)n2)cc1
InChIKey: OMKKVWQMGRWIOU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human recombinant PLK4 incubated for 1 hrs by LanthaScreen Eu kinase FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 378.51, ALogP 3.73, HBA 7, HBD 4, PSA 87.89, QED 0.38
Compound (SMILES): Fc1ccc(CNc2ccc(-c3cccnc3)cn2)cc1
InChIKey: MBJNJWJAMIPEKG-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in human HEK293 cells assessed as effect on calcium flux incubated for 5 mins by FLIPR analysis
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 279.32, ALogP 3.89, HBA 3, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3c(c2)ncn3C)C(=O)N1C
InChIKey: ZIPFPFPPUDIZGH-DISPHTKASA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.47, ALogP 2.39, HBA 6, HBD 1, PSA 71.75, QED 0.79
Compound (SMILES): COCc1cccc(Cn2ccc(-c3cc(-c4cccc(C#N)c4C)nc(N)n3)cc2=O)c1
InChIKey: TVTRCQYWLFRDCX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cells assessed as inhibition of NECA-induced cAMP accumulation pretreated for 30 mins followed by NECA induction by GloSensor assay
Measurement: IC50 = 139.3 nM (pChEMBL 6.860000133514404)
Descriptors: MW 437.5, ALogP 3.93, HBA 7, HBD 1, PSA 106.82, QED 0.49
Compound (SMILES): CC1(Oc2ccc3[nH]nc(-c4cc(N5CCN(C(=O)CCOCCOCCNc6cccc7c6C(=O)N(C6CCCNC6=O)C7=O)CC5)ncn4)c3c2)CC1
InChIKey: DFBXATAQNVOAEK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in insect cells using LRRKtide as substrate measured after 1 hr by Adapta TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 751.85, ALogP 3.01, HBA 12, HBD 3, PSA 184.21, QED 0.12
Compound (SMILES): CCCS(=O)(=O)N1CCC(Nc2c(-c3cn[nH]c3)cnc3[nH]ccc23)CC1
InChIKey: PZDNKVGUXPTXBJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 2226 nM (pChEMBL 5.650000095367432)
Descriptors: MW 388.5, ALogP 2.57, HBA 5, HBD 3, PSA 106.77, QED 0.6
Compound (SMILES): [2H]C([2H])(Oc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cnc(-c3cccc4ccc(F)c(C#C)c34)c(F)c2n1)C12CCCN1CC(=C(F)F)C2
InChIKey: RDUXOIGZNXGUOH-QQRUPWMWSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant human GTP-bound KRAS wild type (1 to 169 residues) incubated for 1 hr by HTRF assay
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 614.65, ALogP 5.81, HBA 7, HBD 1, PSA 66.41, QED 0.22
Compound (SMILES): Cc1c(COc2cc(OCc3ccnc(C#N)c3)c(C=O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: PVOPAGRJXLJUDL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1 binding to human PD-L1 by HTRF assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 526.98, ALogP 6.32, HBA 7, HBD 0, PSA 90.67, QED 0.25
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOS(=O)(=O)[O-])CC[C@@H]23)[C@@]2(C)CC[C@@H](O[C@@H]3O[C@H](CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12.[Na+].[Na+]
InChIKey: FUTIJCFLXOYRFA-NYYMJYNKSA-L
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at glutathione transferase-tagged human FXR ligand binding domain assessed as biotinylated Src1 peptide recruitment incubated for 30 mins by AlphaScreen assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 662.84, ALogP 2.77, HBA 10, HBD 6, PSA 200.28, QED 0.15
Compound (SMILES): COC(=O)CNC(=O)c1ccc(C(=O)/C=C/c2cc(C)c(O)c(C)c2)cc1
InChIKey: OOBAIQUPGPMGBP-RUDMXATFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in mouse J774.A1 cells assessed as reduction in LPS-stimulated IL-1beta level pretreated for 1 hr followed by nigericin treatment for 1 hr by ELISA
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 367.4, ALogP 2.81, HBA 5, HBD 2, PSA 92.7, QED 0.47
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3ccccc3)c2Br)cc1OCc1cccnc1
InChIKey: XVWWZNLVUMPOSM-RUZDIDTESA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-L1 incubated for 15 mins by ELISA method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 597.89, ALogP 5.86, HBA 6, HBD 3, PSA 100.91, QED 0.19
Compound (SMILES): CCN(CC)Cc1ccc(NC(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cc2F)cc1OC(F)(F)F
InChIKey: ZLAMEIMCFSHBCW-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 602.58, ALogP 7.57, HBA 7, HBD 2, PSA 94.18, QED 0.17
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cc(C)c(C3=CCCC3)c(C)c2)[C@H]1NC(C)=O
InChIKey: STYSWSFQDOAVHD-ZWEKWIFMSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PuertoRico/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 14280 nM (pChEMBL 4.840000152587891)
Descriptors: MW 468.64, ALogP 4.82, HBA 4, HBD 3, PSA 87.66, QED 0.46
Compound (SMILES): CCC(Nc1c(C(=O)O)ccnc1C(=O)O)c1ccccc1
InChIKey: BNDNNMYOLPOMRB-UHFFFAOYSA-N
Target: Bifunctional peptidase and arginyl-hydroxylase JMJD5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N371
Assay: Inhibition of N-terminal his6-tagged human recombinant JMJD5 (183 to 416 residues) using RPS6 as substrate by SPE-MS analysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 300.31, ALogP 3.04, HBA 4, HBD 3, PSA 99.52, QED 0.76
Compound (SMILES): CS(=O)(=O)Nc1ccc2[nH]c(C(=O)N3CCC(Nc4nccc(Oc5ccc(Br)cc5F)n4)CC3)cc2c1
InChIKey: UJRGZLKJVHXIES-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using [2,8-3H]dGTP as substrate by fluorescence based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 603.47, ALogP 4.74, HBA 7, HBD 3, PSA 129.31, QED 0.28
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: SZCIEHFSSUGPDF-GGAORHGYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 584.1, ALogP 3, HBA 8, HBD 7, PSA 160.53, QED 0.12
Compound (SMILES): COc1ncc(-c2cn3c(C(=O)NCc4cn(CCN5CCOCC5)nn4)cnc3cn2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: YXZGKFJORQIGIO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase-Glo plus luminescent assay
Measurement: IC50 = 7.53 nM (pChEMBL 8.119999885559082)
Descriptors: MW 654.66, ALogP 1.73, HBA 13, HBD 2, PSA 170.76, QED 0.21
Compound (SMILES): COc1ccc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)n[nH]2)cc1Cl
InChIKey: ZVCHYSUPJMHEQU-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 367.8, ALogP 3.87, HBA 4, HBD 3, PSA 95.69, QED 0.51
Compound (SMILES): COc1cc(OC)cc(-c2ccc(-c3cc(OC)cc(OC)c3)s2)c1
InChIKey: XIHDOHQSLJGWDK-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 (unknown origin) expressed in HEK293-T-REx cells co-expressing POR incubated for 1 hr by resorufin dye based plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.44, ALogP 5.12, HBA 5, HBD 0, PSA 36.92, QED 0.61
Compound (SMILES): N[C@@H]1c2ccccc2OC12CCN(c1nc3[nH]nc(N4CCCc5ncccc54)c3nc1CO)CC2
InChIKey: WUHYEPOOBYMPLG-JOCHJYFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by electrophysiological analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 484.56, ALogP 2.76, HBA 9, HBD 3, PSA 129.31, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2coc3ccccc23)cc1
InChIKey: LZEXHRVXZASPLE-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu-(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys-(DABCTL)-Arg as substrate preincubated with compound for 20 to 30 mins followed by substrate addition and measured after 10 mins by FRET analysis
Measurement: IC50 = 8960 nM (pChEMBL 5.050000190734863)
Descriptors: MW 550.68, ALogP 4.49, HBA 6, HBD 2, PSA 109.08, QED 0.27
Compound (SMILES): COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCN(C(=O)CCOCCOCCOCCOCCOCCOCCn5cc(CCCCO[C@@H]6CC[C@@H](C[C@@H](C)[C@@H]7CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OC)C[C@@H]8CC[C@@H](C)[C@@](O)(O8)C(=O)C(=O)N8CCCC[C@H]8C(=O)O7)C[C@H]6OC)nn5)CC3)c(C(F)(F)F)c2)c(=O)n4C)cn1
InChIKey: CWBIGVLHTJERIK-MRWMWIRPSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in P70S6K phosphorylation at Thr389 by AlphaLISA assay
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 1890.25
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4cccc(F)c4F)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: CAAREILLXDAFRZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr by FRET assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 594.03, ALogP 5.75, HBA 9, HBD 4, PSA 134.67, QED 0.18
Compound (SMILES): CCC(C(=O)Nc1ccc(-c2cncc(OC)n2)cn1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: ZBEWMMDWCCIJJN-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 469.53, ALogP 2.37, HBA 9, HBD 2, PSA 148.95, QED 0.48
Compound (SMILES): CC1(COc2ccc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@H](N)CC4)n3)cc2)COC1
InChIKey: VPEDGTIAOONCJZ-SHTZXODSSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin)
Measurement: IC50 = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 451.49, ALogP 4.34, HBA 7, HBD 3, PSA 94.32, QED 0.58
Compound (SMILES): Cc1c(-c2ccccc2)cccc1N1C(=O)c2ccc(OCc3ccccc3)cc2C1=O
InChIKey: PAVSBOKMCZPYFB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of europium-labeled PD-1/biotinylated PD-L1 interaction (unknown origin) preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.48, ALogP 6.04, HBA 3, HBD 0, PSA 46.61, QED 0.37
Compound (SMILES): CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2c2cccc(O)c2)c(O)c1
InChIKey: AFCCZLSKDRWUQF-GIFXNVAJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 410.6, ALogP 6.76, HBA 3, HBD 3, PSA 60.69, QED 0.42
Compound (SMILES): O=C(CNc1cc(-c2cccnc2)cc(N2CCN(c3ccc(F)cc3)CC2)c1)NO
InChIKey: JZOMIANLDONAOK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.48, ALogP 3.13, HBA 6, HBD 3, PSA 80.73, QED 0.42
Compound (SMILES): Cc1cccc(CCN2CC3(CC(=O)N(c4ccccc4)C3)C2)c1
InChIKey: WYBADHXHXHDBKY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membrane at 1 uM by liquid scintillation counting analysis relative to control
Measurement: Ki = 60.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 320.44, ALogP 3.28, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): O=C(CN1Cc2ccccc2C1)c1ccc2c(c1)OCCO2
InChIKey: VIZRTPRPFRCIHI-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 295.34, ALogP 2.66, HBA 4, HBD 0, PSA 38.77, QED 0.82