lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Nc2ncnc3cc(O)c(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1cnc2ccnn2c1
InChIKey: HGURWXVQNCHCIP-CPSHHHPTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human N-terminal GST tagged EGFR (669 to 1210 residues) expressed in Sf21 insect cells incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 536.6, ALogP 4.81, HBA 10, HBD 3, PSA 129.8, QED 0.2
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: PEIYDQQQHXSFJA-TXZUWKDTSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1176.51
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/c1ccc[nH]1)CC2
InChIKey: PQFBDSHKSYOQLV-FMIVXFBMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B assessed as measuring amount of 4-hydroxyquinoline using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 253.3, ALogP 3.24, HBA 2, HBD 1, PSA 42.09, QED 0.83
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@H]4C[C@H](O)C4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: DKTOKFSQYVFDRK-KKXDTOCCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 460.54, ALogP 2.29, HBA 7, HBD 3, PSA 125.85, QED 0.54
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1
InChIKey: KGICPKKIUBLFER-VQTJNVASSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP-2 expressed in Escherichia coli BL21(DE3) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by susbstrate addition by photon-counter spectrophotometer analysis
Measurement: Ki = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 483.52, ALogP 1.47, HBA 5, HBD 5, PSA 175.89, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNC(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: VEAGDTHATZZACO-UJARKJSPSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 = 3922 nM (pChEMBL 5.409999847412109)
Descriptors: MW 1038.13
Compound (SMILES): CN(C)c1ccccc1C(=O)Nc1cccc([C@@]2(C)O[C@H]3CO[C@@H]4N3[C@H]2O[C@]4(C)c2cccc(NC(=O)c3ccccc3N(C)C)c2)c1
InChIKey: XIISIGHKHRJRNN-PAVKKKSZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 647.78, ALogP 5.82, HBA 8, HBD 2, PSA 95.61, QED 0.25
Compound (SMILES): COc1cccc([C@@H](O)[C@]2(C)C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(CC2CC2)[C@@H]4C6)c1
InChIKey: LTFPTZBVXRYZQD-GLYUIJDASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat MOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 531.69, ALogP 5.05, HBA 6, HBD 1, PSA 60.39, QED 0.54
Compound (SMILES): FC(F)(F)c1ccc(-c2nnn3c2CO[C@H]2CN(C4CCOCC4)C[C@@H]23)c(Cl)c1
InChIKey: DVCGAUADRZZLFE-RDJZCZTQSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-O-tolylguanidine from human sigma 2 receptor/TMEM97 transfected in sigma 1 receptor knockout HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 428.84, ALogP 3.55, HBA 6, HBD 0, PSA 52.41, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: MENIABFEGRBVAB-OXOGCWQMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK293 cells by Topcount beta counter analysis
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 2939.47
Compound (SMILES): Cc1cc(CS(=O)(=O)C2CC2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1
InChIKey: JIRQFZFVXUEQOX-JOCHJYFZSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SPHK1 (unknown origin) using sphingosine-fluorescein as substrate incubated for 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 429.58, ALogP 3.61, HBA 5, HBD 1, PSA 66.84, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(CCc2ccccc2)C(=O)c2ccc(-c3cssc3=S)cc2)cc1
InChIKey: QSBZUGMJVVHFGY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 660.9 nM (pChEMBL 6.179999828338623)
Descriptors: MW 540.76, ALogP 5.78, HBA 6, HBD 1, PSA 80.47, QED 0.22
Compound (SMILES): Clc1ccc2c(c1)C1CC2CCCN1CCc1ccccc1
InChIKey: DNKOFAGMIMGCMM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Binding affinity to sigma 1 receptor expressed in guinea pig brain membrane assessed as inhibition constant
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 311.86, ALogP 5.21, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1CCc2c(-c3cnn(C4CCNCC4)c3)cnc(N)c2C1=O
InChIKey: XFVXBJUPYVFQRG-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin)
Measurement: IC50 = 3533 nM (pChEMBL 5.449999809265137)
Descriptors: MW 326.4, ALogP 1.08, HBA 6, HBD 2, PSA 89.07, QED 0.86
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COC(=O)C3(C(F)(F)F)CCCCC3)cc12
InChIKey: QOTVXHVQJYHEFL-OYDLWJJNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease incubated for 30 mins by FRET assay
Measurement: IC50 = 86.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 664.72, ALogP 4.35, HBA 7, HBD 4, PSA 155.69, QED 0.23
Compound (SMILES): COC(=O)c1ccc2c(c1)nc(N)c1nc(CC(C)C)n(Cc3ccc(CN)cc3)c12
InChIKey: ZLDNOUHDDANJBL-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in human HEK-SEAP reporter cell assessed as inhibition of methyl 4-amino-1-(4-(aminomethyl)benzyl)-2-butyl-1H-imidazo[4,5-c]quinoline-7-carboxylate-induced NF-kappaB activation
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 417.51, ALogP 3.66, HBA 7, HBD 2, PSA 109.05, QED 0.46
Compound (SMILES): Nc1nccc(-c2sc(C3CCCNC3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIKey: FLSHYSDUYUUQRQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of Gal4-tagged human PXR transfected in human HeLa cells preincubated for 16 hrs followed by luciferin addition and measured after 10 mins by luminescence method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 546.6, ALogP 4.53, HBA 8, HBD 3, PSA 122.89, QED 0.32
Compound (SMILES): COC(=O)NCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2c(C)ccnc21
InChIKey: OBKFMVACPRLCKD-GOSISDBHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Displacement of 125I-labeled angiotensin I from from human plasma renin by gamma counter based competitive radioimmunoassay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 429.52, ALogP 1.57, HBA 7, HBD 2, PSA 97.72, QED 0.62
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc(CNC(=O)CCCCCCC(=O)NO)cc4)ncc3F)cc2n1C(C)C
InChIKey: RLTCKGIEOKUCSQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 579.65, ALogP 5.87, HBA 8, HBD 4, PSA 134.06, QED 0.09
Compound (SMILES): COc1cc2ncnc3c2cc1OCCOCCOc1cc(Cl)cc(c1)N3
InChIKey: LCLXMIGHABMROA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) Del19 mutant preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 = 6302 nM (pChEMBL 5.199999809265137)
Descriptors: MW 387.82, ALogP 3.82, HBA 7, HBD 1, PSA 74.73, QED 0.68
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1C2CCC1CN(c1ncnc3c1N(C)CC(=O)N3)C2)c1ccc(Cl)cc1.O=CO
InChIKey: XIYIKCAIXOKGTA-VJJOGWKDSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant AKT2 (120 to 481 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 498.03, ALogP 2.48, HBA 7, HBD 2, PSA 93.7, QED 0.63
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
InChIKey: YQOFYKQRPLIWTL-POWYGARRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from MOP (unknown origin) stably expressed in HEK293 cells by liquid scintillation counter analysis
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 561.64, ALogP 1.33, HBA 7, HBD 5, PSA 180.99, QED 0.2
Compound (SMILES): C[C@H](c1ccc(-c2cc(Cl)ccc2C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCOCCOCCOCCOCCN=[N+]=[N-])cc1)N(CC1CC1)c1nc(C(=O)NS(=O)(=O)C2CC2)c(C2CC2)s1
InChIKey: PEWIBHKJSPHMGG-AFLCPGBUSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of human ChemR23 expressed in CAL-1 cells assessed as receptor internalization
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1667.44
Compound (SMILES): O=C1c2ccccc2-c2nccc3cc(OCCCCN4CCN(CCO)CC4)cc1c23
InChIKey: GATFYHVVSKIMAF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BchE using S-butyryl thiocholine iodide as substrate incubated for 10 mins followed by substrate addition measured at 0 to 180 secs by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.54, ALogP 3.22, HBA 6, HBD 1, PSA 65.9, QED 0.43
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CC[C@@H]2CC[C@H](N3CCCC3)[C@H]1C2
InChIKey: KFHMCKUPBHRIIT-ZOCIIQOWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69593 from KOR in guinea pig brain membranes measured by competitive radioligand receptor binding assay
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 381.35, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): Cc1nc(CN2CCC(OCc3ccc(Cl)c(F)c3)CC2)c2ccccn12
InChIKey: MYOVLIQCWOMBGM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 387.89, ALogP 4.62, HBA 4, HBD 0, PSA 29.77, QED 0.64
Compound (SMILES): CC(C)(C)c1nc(C23CCC(CN(C(=O)C45CC(F)(C4)C5)c4cccc(-c5nnc(C6CC6)o5)c4)(CC2)CC3)no1
InChIKey: XUWUKXRBHHAXLU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin)
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 559.69, ALogP 6.81, HBA 7, HBD 0, PSA 98.15, QED 0.31
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCNCC3)nc2)cc2c([C@H](C)CC)ncn12
InChIKey: ZMMJXKCWHMTACI-HXUWFJFHSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild-type EZH2 (unknown origin)
Measurement: IC50 = 76.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 541.7, ALogP 4.2, HBA 7, HBD 3, PSA 107.42, QED 0.29
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cccc(C(C)(C)C)c2)n1
InChIKey: URSRYPOQXIBGNV-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of Ca2+/ CAM stimulated human AC8 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 379.46, ALogP 3.38, HBA 5, HBD 2, PSA 92.67, QED 0.73
Compound (SMILES): Cc1nc(N2CCN(C)C(C(C)C)C2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: BAJWJQKHEVLEIH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant full length GST-tagged CDK4/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 519.5, ALogP 5.49, HBA 8, HBD 2, PSA 87.38, QED 0.42
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2ccccc2)n1
InChIKey: HJJBPUSBWLFCBD-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of Ca2+/ CAM stimulated human AC8 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.36, ALogP 2.08, HBA 5, HBD 2, PSA 92.67, QED 0.77
Compound (SMILES): C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: MESFUGFVZGOZJQ-FFYZIMEISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV2 main protease expressed in Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 574.72, ALogP 2.62, HBA 7, HBD 4, PSA 151.93, QED 0.26
Compound (SMILES): Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3nc4cc(N5CCOCC5)cc(F)c4[nH]3)C[C@H]2C)n1
InChIKey: RONUOMGBOIHWKV-CQSZACIVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 in human venous blood assessed as receptor internalization measured for 30 mins in presence of CXCL10 by flow cytometric analysis
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 607.64, ALogP 3.63, HBA 10, HBD 1, PSA 108.3, QED 0.34
Compound (SMILES): CCC(=O)N[C@H]1CC[C@@H](N2C(=O)N(c3ccccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)CC1
InChIKey: WVLWGBZNXIVAKC-OGLKEZPNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Del19/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 617.2, ALogP 5.72, HBA 7, HBD 2, PSA 96.94, QED 0.35
Compound (SMILES): Clc1ccnc(-n2ccc3ncncc32)n1
InChIKey: LXPVLMCYPWKNBD-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75676
Assay: Inhibition of MSK2 (unknown origin) FAM-PSKPAATRKRRWSAPESR-NH2 as substrate preincubated for 1 hr followed by activation with ERK2 and substrate addition measured after 2 hrs by microfluidic chip based electrophoresis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 231.65, ALogP 1.86, HBA 5, HBD 0, PSA 56.49, QED 0.6
Compound (SMILES): O=C1C(C(Nc2ccccc2)c2c(Cl)cccc2Cl)CCCC1C(Nc1ccccc1)c1c(Cl)cccc1Cl
InChIKey: MUHUMAPTZQVFJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 28.66 nM (pChEMBL 7.539999961853027)
Descriptors: MW 598.4, ALogP 10.29, HBA 3, HBD 2, PSA 41.13, QED 0.21
Compound (SMILES): C[C@]12CC[C@H](OC(=O)C3CC3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=C(C=O)C[C@@H]12
InChIKey: ULZZMPJXVPDYGL-FFHPPBJFSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31214
Assay: Inhibition of rat liver microsomal SRD5A2 incubated for 60 mins by thin layer chromatography
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 484.64, ALogP 6.34, HBA 5, HBD 0, PSA 61.19, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)N/N=C\c2cccc(Cl)c2Cl)cc1
InChIKey: UULBNSKKTDUCEC-NVMNQCDNSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenyl acetate as substrate preincubated for 5 mins followed by substrate addition by fluorescence based colorimetry assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 386.26, ALogP 3.55, HBA 4, HBD 2, PSA 87.63, QED 0.62
Compound (SMILES): Fc1ccc(C#CC2=NC3=NC=NC3C(NCc3cccc(Cl)c3)=N2)cc1F
InChIKey: WEUICBIGFDONQO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human adenosine A3 receptor
Measurement: Ki >= 99 nM (pChEMBL 7.004000186920166)
Descriptors: MW 395.8, ALogP 3.38, HBA 5, HBD 1, PSA 61.47, QED 0.78
Compound (SMILES): COc1cc(F)ccc1-c1cnc2sc(N3CC[C@@H](N)[C@@H](F)C3)nn12
InChIKey: QFVHQTVVHQPDCS-NWDGAFQWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by Qpatch-clamp method
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 365.41, ALogP 2.48, HBA 7, HBD 1, PSA 68.68, QED 0.77
Compound (SMILES): O=C(O)c1ccc2noc(-c3ccc(-c4ccccc4)cc3)c2c1
InChIKey: FGCSKRKOSIKUGT-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of N-terminal 6His-MBP-tagged recombinant human IP6K1 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 315.33, ALogP 4.86, HBA 3, HBD 1, PSA 63.33, QED 0.59
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCCC(=O)NO
InChIKey: LWQATSKCHMZOHO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys-(acetyl)-AMC as substrate incubated for 0.5 hr and measured after 20 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.54, ALogP 4.24, HBA 6, HBD 3, PSA 89.05, QED 0.23
Compound (SMILES): O=c1[nH]nc(Cc2cc(O)ccc2Oc2ccccc2Cl)[nH]1
InChIKey: QVRVHZSFYTXTOU-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cerebral cortex membrane homogenates assessed as inhibition constant measured after 60 mins by TopCount scintillation counting method
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 317.73, ALogP 2.84, HBA 4, HBD 3, PSA 91, QED 0.69
Compound (SMILES): NC(=O)c1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: ZJDSHDUROJZOKV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Dunkin-Hartley guinea pig brain cortex Sigma 1 receptor incubated for 150 mins by liquid scintillation counting analysis
Measurement: Ki = 837 nM (pChEMBL 6.079999923706055)
Descriptors: MW 337.42, ALogP 2.18, HBA 3, HBD 2, PSA 75.43, QED 0.88
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nnc(-c3ccc(Cl)cc3)o2)c(F)c1
InChIKey: MPCOMZUFDSQYDC-LRDDRELGSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 overexpressing CHO cells assessed as reduction in intracellular cAMP level incubated for 30 mins by HTRF assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 420.8, ALogP 3.37, HBA 6, HBD 2, PSA 89.28, QED 0.66
Compound (SMILES): O=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)OCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)o2)c1)O[C@H]1CN2CCC1CC2
InChIKey: UUUBKRWEOPRKFC-JDRLYAORSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of 125I-cyanopindolol from human beta2 adrenoceptor expressed in CHO-K1 cell membrane measured after 1 hr by Cheng-prusoff equation analysis
Measurement: Ki = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 750.85, ALogP 5.58, HBA 11, HBD 5, PSA 175.59, QED 0.06
Compound (SMILES): Clc1ccc(Nc2nc3ccccc3c3[nH]c(C4CCC=CCC4)nc23)cc1Cl
InChIKey: WLCJNPFHCIGKND-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from human sigma2 receptor expressed in human HEK293T cell membrane incubated for 90 mins by radioligand binding assay
Measurement: Ki = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 423.35, ALogP 7.38, HBA 3, HBD 2, PSA 53.6, QED 0.34
Compound (SMILES): O=C(Cc1ccccc1F)Nc1ccn(-c2ccccc2)n1
InChIKey: PFUOHDUVWPJTIF-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in human HEK2936E cells assessed as reduction of C26:0 LPC synthesis incubated for 48 hrs by cellular assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 295.32, ALogP 3.19, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): N#CCCN(CCc1ccc(S(N)(=O)=O)cc1)C(=O)c1ccc(-c2cssc2=S)cc1
InChIKey: GXKNLZFRRKFQCC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 60.4 nM (pChEMBL 7.21999979019165)
Descriptors: MW 489.67, ALogP 4.45, HBA 7, HBD 1, PSA 104.26, QED 0.37
Compound (SMILES): N#Cc1ccc(CCc2c[nH]c(=O)c(=O)[nH]2)cc1
InChIKey: KYIGSCSIVGCTIB-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of full length human DAO transfected in CHO-K1 cells incubated for 30 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 241.25, ALogP 0.72, HBA 3, HBD 2, PSA 89.51, QED 0.78
Compound (SMILES): Cc1nc(-c2cnc(NC3CCOCC3)[nH]c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: MUDZWVCKAOGYGL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged recombinant human FLT3 (564 to 958 residues) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 459.51, ALogP 3.32, HBA 9, HBD 2, PSA 119.84, QED 0.45
Compound (SMILES): O=C(Nc1ccn(-c2cncc(F)c2)n1)C1(c2cccc(F)c2)CC1
InChIKey: IWADIHXXSUTCSA-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in human HEK2936E cells assessed as reduction of C26:0 LPC synthesis incubated for 48 hrs by cellular assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 340.33, ALogP 3.22, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): CCCC(=O)N(Cc1cccc(F)c1)C1CCN(CCc2ccccc2)CC1
InChIKey: HKNPKFPQCSRMQU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 90 mins measured by MicroBeta scintillation counter method
Measurement: Ki = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 382.52, ALogP 4.66, HBA 2, HBD 0, PSA 23.55, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1n[nH]c2ccc(OCc3c(Cl)cncc3Cl)cc12
InChIKey: BTXYZLVEXOTMLW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 25 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 454.32, ALogP 5.71, HBA 5, HBD 3, PSA 91.93, QED 0.31
Compound (SMILES): N#Cc1ccc(SCc2c[nH]c(=O)c(=O)[nH]2)cc1Cl
InChIKey: WVDABMRVUVJJDL-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of full length human DAO transfected in CHO-K1 cells incubated for 30 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 293.74, ALogP 1.88, HBA 4, HBD 2, PSA 89.51, QED 0.67
Compound (SMILES): C[C@@H]1[C@@H](O)CN1c1cc(NC(=O)c2cccc(-c3cnn(C)c3)n2)c(C(F)(F)F)cn1
InChIKey: YUKWHAZRUFATPE-DIFFPNOSSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant expressed in human SH-SY5Y cells assessed as inhibition of tetracycline induced LRRK2 phosphorylation at Ser935 residue incubated for 90 mins by MSD assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 432.41, ALogP 2.72, HBA 7, HBD 2, PSA 96.17, QED 0.66
Compound (SMILES): Oc1ccc(CCNc2nc(Cl)nc3scc(-c4ccccc4)c23)cc1
InChIKey: KTSWJEQVEJFPOY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at RST7-ERalpha (unknown origin) co-expressed with (ERE)TK-luciferase reporter plasmid transfected in human HepG2 cells incubated for 24 hrs by Renilla luciferase based reporter assay
Measurement: EC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 381.89, ALogP 5.37, HBA 5, HBD 2, PSA 58.04, QED 0.46
Compound (SMILES): CN(C)CC#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCCC3
InChIKey: CPATYMTVHBVJAQ-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKFYVE in HEK293 cells by NanoBRET assay
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 345.45, ALogP 3, HBA 4, HBD 2, PSA 70.83, QED 0.67
Compound (SMILES): Fc1ccc2c(Cc3nnc(Cc4cccc(Br)c4)n3CCCc3c[nH]cn3)c[nH]c2c1
InChIKey: RDBYFPGWORQRTN-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at recombinant human SST4 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured after 2.5 to 20 hrs in presence of 3-isobutyl-1-methylxanthine by TR-FRET LANCE assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 493.38, ALogP 5.2, HBA 4, HBD 2, PSA 75.18, QED 0.31
Compound (SMILES): COc1cc(-c2n[nH]cc2-c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2)ccn1
InChIKey: LUQYHRCIONRYIW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 406.47, ALogP 3.46, HBA 5, HBD 2, PSA 110.96, QED 0.53
Compound (SMILES): O=c1[nH]c(CCCN2CCN(c3ccc(F)cc3F)CC2)nc2c(Cl)cccc12
InChIKey: KYNSBOKWWDZNCG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant N-terminal Avi-6His-TEV tagged PARP2 full length expressed in pFastBac expression system incubated for 4 hrs by fluorescence anisotropy binding assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 418.88, ALogP 3.61, HBA 4, HBD 1, PSA 52.23, QED 0.69
Compound (SMILES): O=C(O)c1cccc(/C=C/c2ccc(Oc3cnoc3-c3ccccc3Cl)cc2)c1
InChIKey: HOOPPRLRYRXMSW-CMDGGOBGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) by SpectraMax 340 microplate reader Analysis
Measurement: IC50 = 36150 nM (pChEMBL 4.440000057220459)
Descriptors: MW 417.85, ALogP 6.66, HBA 4, HBD 1, PSA 72.56, QED 0.36
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cccc(C(=O)Nc2cccs2)c1
InChIKey: FGRISWDEGDVXOW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 421.57, ALogP 4.77, HBA 4, HBD 2, PSA 61.44, QED 0.52
Compound (SMILES): Cc1cc(-c2[nH]c3ccc(C4CCNCC4)cc3c2C(C)C)ccn1
InChIKey: XZDGZZFKEYIZAS-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible SEAP (secreted embryonic alkaline phosphatase) reporter gene under the control of the IFN-β minimal promoter fused to five NF-κB and AP-1-binding sites. Briefly, cells are seeded into Greiner 384 well plates (15000 cells per well for TLR7, 20,000 for TLR8 and 25,000 for TLR9) and then treated with test compounds in DMSO to yield a final dose response concentration range of 0.05 nM-50 μM. After a 30 minute compound pre-treatment at room temperature, the cells are then stimulated with a TLR7 ligand (gardiquimod at a final concentration of 7.5 μM), TLR8 ligand (R848 at a final concentration of 15.9 μM) or TLR9 ligand (ODN2006 at a final concentration of 5 nM) to activate NF-κB and AP-1 which induce the production of SEAP. After a 22 hour incubation at 37° C., 5% CO2, SEAP levels are determined with the addition of HEK-Blue Detection reagent (Invivogen), a cell culture medium that allows for detection of SEAP, according to manufacturer's specifications.
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 333.48, ALogP 5.13, HBA 2, HBD 2, PSA 40.71, QED 0.7
Compound (SMILES): C=CCC1(S(=O)(=O)n2nc(C)c3c(C(=O)NCc4c(C)cc(C)[nH]c4=O)cc(-c4ccc(N5CCN(C)CC5)nc4)cc32)CC1
InChIKey: SMZHMYWXZCWMOM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin)
Measurement: IC50 = 2815 nM (pChEMBL 5.550000190734863)
Descriptors: MW 629.79, ALogP 3.68, HBA 9, HBD 2, PSA 133.29, QED 0.27
Compound (SMILES): Fc1ccc(CN2C[C@@H]3[C@@H](C2)OCc2c(-c4cccnc4)nnn23)cc1
InChIKey: SGUCWPXLHAVYLD-SJLPKXTDSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-O-tolylguanidine from human sigma 2 receptor/TMEM97 transfected in sigma 1 receptor knockout HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 351.39, ALogP 2.43, HBA 6, HBD 0, PSA 56.07, QED 0.73
Compound (SMILES): CCNC(=O)c1ccc2c(c1)[C@H](Nc1ccc(C#N)cn1)C[C@H](C)N2C(C)=O
InChIKey: FQIILLCMQDMGGP-SCLBCKFNSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins in presence of fluorescent ligand by TR-FRET method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 377.45, ALogP 3, HBA 5, HBD 2, PSA 98.12, QED 0.85
Compound (SMILES): Fc1cc2c(cc1Cl)Nc1ncnc3ccc(cc13)OCCOCCO2
InChIKey: HMCUQWBFJYNLQS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) Del19 mutant preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 = 1026.7 nM (pChEMBL 5.989999771118164)
Descriptors: MW 375.79, ALogP 3.95, HBA 6, HBD 1, PSA 65.5, QED 0.64
Compound (SMILES): Cc1nc(N2CCOCC2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: CKZXLBVKAYSONS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant full length GST-tagged CDK4/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 464.38, ALogP 4.55, HBA 8, HBD 2, PSA 93.37, QED 0.54
Compound (SMILES): CN1C(=O)c2cc3ccccc3cc2N(C)c2nc(Nc3cnn(C4CCNCC4)c3)ncc21
InChIKey: MFWHDFGMXHATNR-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of Aurora C (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 454.54, ALogP 3.85, HBA 8, HBD 2, PSA 91.21, QED 0.49
Compound (SMILES): Nc1ncc2c(n1)-c1c([nH]c3ccc(C#Cc4ccncc4)cc13)CCC2
InChIKey: CMKVCNFBVVCBHG-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKFYVE in HEK293 cells by NanoBRET assay
Measurement: IC50 = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 351.41, ALogP 3.49, HBA 4, HBD 2, PSA 80.48, QED 0.48
Compound (SMILES): COc1cc(C(=O)[O-])ccc1CSc1ccncc1N(C)c1ccc(C#N)c2ccccc12.[Na+]
InChIKey: GNXUKKVJHAQDQR-UHFFFAOYSA-M
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)-mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 455.54, ALogP 5.87, HBA 6, HBD 1, PSA 86.45, QED 0.35
Compound (SMILES): Cc1ccc2nc3c(c(NCCO)c2c1)CCCC3
InChIKey: QAKQWGSCAYEALR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of C-terminal 6His-tagged human recombinant BuChE (29 to 602 residues) using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 256.35, ALogP 2.83, HBA 3, HBD 2, PSA 45.15, QED 0.89
Compound (SMILES): Nc1cc(-n2ccc(NC(=O)C3(c4ccccc4F)CC3)n2)ccn1
InChIKey: KYTYLTKYBNGOBJ-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in human HEK2936E cells assessed as reduction of C26:0 LPC synthesis incubated for 48 hrs by cellular assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 337.36, ALogP 2.66, HBA 5, HBD 2, PSA 85.83, QED 0.77
Compound (SMILES): O=S1(=O)CC=Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2O1
InChIKey: NKBWJOFBPSCCIS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 6 hrs prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 340.32, ALogP 4.11, HBA 3, HBD 0, PSA 43.37, QED 0.73
Compound (SMILES): Cc1c(COc2ccc(CNCCC(=O)NO)c(F)c2)cccc1-c1ccccc1
InChIKey: LNEDQAWTOMOVLK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys-(acetyl)-AMC as substrate incubated for 0.5 hr and measured after 20 mins by fluorescence assay
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 408.47, ALogP 4.37, HBA 4, HBD 3, PSA 70.59, QED 0.28
Compound (SMILES): CC(c1ccc(Oc2ccccc2)cc1)c1nc2cc(-c3n[nH]c(=S)o3)ccc2[nH]1
InChIKey: WAWZUUOFRBKLTQ-UHFFFAOYSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of human recombinant LTC4S expressed in HEK293 cell microsomal fraction preincubated for 10 mins followed by LTA4-methyl ester addition and measured after 10 mins by UPLC-MS/MS analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 414.49, ALogP 6.22, HBA 5, HBD 2, PSA 79.73, QED 0.33
Compound (SMILES): Cc1ccccc1C(=O)N(CC(=O)NC1CCCCC1)Cc1ccc(C(=O)NO)cc1F
InChIKey: OSESKYOKQSXMFJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 441.5, ALogP 3.34, HBA 4, HBD 3, PSA 98.74, QED 0.45
Compound (SMILES): Cc1ccc2c(c1)C1(SCC(=O)N1Cc1ccc(C(=O)O)cc1)C(=O)N2C(=O)C1CCCCC1
InChIKey: MXKOCXHXNKJBTE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation preincubated for 15 mins followed by A23187 addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.57, ALogP 4.08, HBA 5, HBD 1, PSA 94.99, QED 0.67
Compound (SMILES): CN1CCC(n2cc(Nc3nc(NC4(C)CC4)c4c(=O)n(-c5cn(C)nn5)ccc4n3)cn2)CC1
InChIKey: FSTKHDKXJSSGJP-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in IL1-stimulated human KARPAS-299 cells assessed as fluorescence intensity
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 475.56, ALogP 2.08, HBA 12, HBD 2, PSA 123.61, QED 0.43
Compound (SMILES): COc1ccccc1CN(C)CCCCCCn1nc(-c2ccccc2O)ccc1=O
InChIKey: LHPMIKKBUBBPJC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 421.54, ALogP 4.32, HBA 6, HBD 1, PSA 67.59, QED 0.47
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1CC3C[C@H]1OC[C@H](NCc2cc3c(cn2)OCCC3)CO1
InChIKey: MNQJYZBAZZOXJZ-QNOHLQOMSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 decatenation activity using kDNA as substrate incubated for 10 to 20 min by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 452.49, ALogP 2.27, HBA 8, HBD 1, PSA 87.5, QED 0.64
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCC(=O)N[C@@H](CCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)C(N)=O
InChIKey: HQDRWUPXTFUGOS-MPQVNBNESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1319.35
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccc(C)nc3)ccc2C)cc1
InChIKey: ZKRBQBKMMRYJKN-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in CHO cells by manual patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.51, ALogP 3.74, HBA 4, HBD 2, PSA 88.16, QED 0.65
Compound (SMILES): COc1cc(/C=C/c2nnc(-c3ccc(C(F)(F)F)cc3)o2)ccc1O
InChIKey: JYQOQNLXJDCXHD-YCRREMRBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuchE using butyrylthiocholine iodide as substrate by Ellman colorimetric assay
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 362.31, ALogP 4.64, HBA 5, HBD 1, PSA 68.38, QED 0.73
Compound (SMILES): N#Cc1ccc(C[C@@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCCc3ccccc32)cc1
InChIKey: RPCMTLXSDIBBNI-HSZRJFAPSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 442.49, ALogP 4.41, HBA 3, HBD 2, PSA 85.23, QED 0.61
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(O)c(OC)c4)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: LOMBGAMTXFPUEJ-CIHAWVRQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3A receptor stably expressed in HEK293 cells assessed as beta arrestin 2 recruitment potency by luciferase based NanoBiT assay
Measurement: EC50 = 39.7 nM (pChEMBL 7.400000095367432)
Descriptors: MW 595.08, ALogP 2.34, HBA 11, HBD 5, PSA 154.65, QED 0.2
Compound (SMILES): Cn1cc(-c2cccc(C(=O)Nc3cnn(C4CCC4)c3)n2)cn1
InChIKey: DKXXASKVFUUZJT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant expressed in human SH-SY5Y cells assessed as inhibition of tetracycline induced LRRK2 phosphorylation at Ser935 residue incubated for 90 mins by MSD assay
Measurement: IC50 = 905 nM (pChEMBL 6.039999961853027)
Descriptors: MW 322.37, ALogP 2.66, HBA 6, HBD 1, PSA 77.63, QED 0.8
Compound (SMILES): Cc1cc(F)cc(-c2cncc(-c3nc4c(C#N)cccc4[nH]3)c2N2CC(CN)C2)c1
InChIKey: QDZZGBIMECPPGD-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 412.47, ALogP 4.01, HBA 5, HBD 2, PSA 94.62, QED 0.53
Compound (SMILES): CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3nc(C)nc3C)[C@H](C)C2)cn1
InChIKey: NCYGASZSBZTJJB-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCR3 receptor internalization in human venous whole blood incubated for 30 mins by flow cytometer analysis
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 510.55, ALogP 2.96, HBA 10, HBD 0, PSA 102.16, QED 0.5
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2cnn3Cc2cccc(/C=C/C(=O)NO)c2)o1
InChIKey: ALUBLBMIZNEPIT-SOFGYWHQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates incubated for 1 hr and measured by fluorescence assay
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 390.4, ALogP 2.54, HBA 8, HBD 3, PSA 132.09, QED 0.27
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N(c2cc(F)ccc2Cl)C(=O)C32CC2)cc1
InChIKey: BTEZMGVGCNGXKJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in human COV318 cells incubated for overnight in presence of human whole blood by HTRF assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 473.92, ALogP 3.63, HBA 6, HBD 2, PSA 104.29, QED 0.59
Compound (SMILES): CCCCOc1cccc(/C=C/[N+](=O)[O-])c1
InChIKey: WDDLDNOJJFVOSD-BQYQJAHWSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 in HEK-Blue hTLR4 cells assessed as inhibition of LPS-induced receptor activation preincubated with LPS followed by compound addition and measured 24 hrs by Quanti-Blue based SEAP reporter gene assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 221.26, ALogP 3.11, HBA 3, HBD 0, PSA 52.37, QED 0.42
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCC)cc1O
InChIKey: WBRXESQKGXYDOL-DLBZAZTESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Negative allosteric modulation of human mu opioid receptor expressed in HEK293 cells assessed as increase in cAMP accumulation in presence of fentanyl
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 300.44, ALogP 5.46, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(-c2cc3c(cn2)cc(-c2c(Cl)c(OC)cc(OC)c2Cl)c(=O)n3CC)c1
InChIKey: UNRZERCRSJMUJU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 554.43, ALogP 6.21, HBA 7, HBD 1, PSA 91.68, QED 0.26
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)n2)ccc1N1CCC(N(C)C)C1
InChIKey: JUKPMIIZNGISMX-JETMSAPDSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST tagged recombinant human JAK2 expressed in baculovirus infection system by FRET assay
Measurement: IC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 531.01, ALogP 2.04, HBA 10, HBD 3, PSA 121.31, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: PJXNRONSFWTMDL-YYBNVSHVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 0.2454 nM (pChEMBL 9.609999656677246)
Descriptors: MW 403.87, ALogP 4.55, HBA 3, HBD 0, PSA 54.45, QED 0.33
Compound (SMILES): C#CCNCc1ccc(-c2ccc(O)c(C(=O)O)c2)o1.N
InChIKey: MAERRSOCYPNKIO-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WU19
Assay: Inhibition of N-terminal His-tagged mouse recombinant glycolate oxidase expressed in Escherichia coli BL21 (DE3) cells using glycolate as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 271.27, ALogP 2.07, HBA 4, HBD 3, PSA 82.7, QED 0.57