lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc3c(s2)CN(C)CC3)c1
InChIKey: TZJVCETVJIOGIL-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 = 8420 nM (pChEMBL 5.079999923706055)
Descriptors: MW 531.66, ALogP 3.99, HBA 9, HBD 1, PSA 107.06, QED 0.44
Compound (SMILES): COc1cccc(CNS(=O)(=O)c2cnc3ccc(-c4cncc(F)c4)nn23)c1
InChIKey: FDKVWSDRZJCVGJ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of LPS-induced TNF-alpha production in human PBMC preincubated for 30 mins followed by LPS addition measured after 5 hrs by ELISA
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 413.43, ALogP 2.42, HBA 7, HBD 1, PSA 98.48, QED 0.52
Compound (SMILES): CCOC(=O)c1cccc(CN(CC(=O)NO)Cc2cccc(C(=O)OCC)c2)c1
InChIKey: XHXVZPBYZOZJJI-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 94850 nM (pChEMBL 4.019999980926514)
Descriptors: MW 414.46, ALogP 2.55, HBA 7, HBD 2, PSA 105.17, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)C(O)CN(Cc1ccc(-c3ccccc3)cc1F)CC2
InChIKey: PAGHFWHQSWZFKP-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 cortex membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 392.43, ALogP 4.49, HBA 4, HBD 1, PSA 66.61, QED 0.52
Compound (SMILES): CCN(CC)c1ccc(CCNC(=O)c2ccc(O)cc2)cc1Cl
InChIKey: XGOKLTSKHVDGCL-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at human N-terminal alphaHis-SUMO-tagged ERRgamma-LBD (229 to 458 residues) expressed in Escherichia coli BL21 gold (DE3) cells assessed as decrease in RIP140 peptide recruitment after 2 hrs by TR-FRET assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 346.86, ALogP 3.86, HBA 3, HBD 2, PSA 52.57, QED 0.8
Compound (SMILES): O=C(Nc1ccn(Cc2ccccc2)n1)c1ccccc1
InChIKey: CSTXSHCPJGEVDX-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.33, ALogP 3.18, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CCCn1c2ccccc2c2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21
InChIKey: YSYYBOPKEOFULX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((20-methoxy-[1,10-biphenyl]-4-yl)methyl)benzenesulfonamide -induced co-activator europium-labeled SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 434.56, ALogP 4.93, HBA 4, HBD 1, PSA 68.17, QED 0.45
Compound (SMILES): Cn1ncc2c(NCc3cccc(Cl)c3)nc(Cl)nc21
InChIKey: KPFBGMSJOSUGDM-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Binding affinity to PDE2 (unknown origin) by SPR analysis
Measurement: Ki = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 308.17, ALogP 3.28, HBA 5, HBD 1, PSA 55.63, QED 0.75
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1Cc1ccccc1)SCC2)Nc1nc2ccc(C(F)(F)F)cc2s1
InChIKey: AKDORUDVYNLYEP-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of rat recombinant CK1delta kinase domain using alpha-casein as substrate after 30 mins in presence of [gamma-32P]-ATP by Cherenkov counting method
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 534.61, ALogP 5.3, HBA 8, HBD 1, PSA 76.88, QED 0.27
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cc(F)cc(Cl)c2)[C@@]2(C(=O)NC3CC(F)(F)C3)CCc3ccccc32)c1
InChIKey: YTMSHXKTBNZDIK-FKAPRUDGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate after 60 mins by resazurin dye based fluorescence assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 608.02, ALogP 5.03, HBA 5, HBD 1, PSA 106.4, QED 0.42
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(C)(=O)=O)CC2)n1
InChIKey: ONOXYKBOLXDGLJ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 524.55, ALogP 1.07, HBA 11, HBD 0, PSA 118.81, QED 0.46
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4ccc(C)c(C(F)(F)F)c4)ccc2C)C3)cn1
InChIKey: PWPDYURZGAQWPZ-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 561.57, ALogP 6.39, HBA 6, HBD 2, PSA 103.35, QED 0.29
Compound (SMILES): Cn1c(=O)n(CCN2CCN(c3nc(C(F)(F)F)cs3)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
InChIKey: YOXUINAHBUOBMU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell membranes after 90 mins radioligand binding assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 534.53, ALogP 1.92, HBA 13, HBD 1, PSA 128.54, QED 0.36
Compound (SMILES): Cc1cc(OCCCN2CCN(c3ccccc3)CC2)ccc1Cl.Cl.Cl
InChIKey: RTHQQMXOILOELC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from recombinant human alpha1 adrenoceptor expressed in CHO cell membranes after 30 mins by liquid scintillation counting method
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 344.89, ALogP 4.24, HBA 3, HBD 0, PSA 15.71, QED 0.73
Compound (SMILES): O=S(=O)(c1cnc2ccc(Cl)nn12)N1CCN(c2ccccn2)CC1
InChIKey: LOPMYVXKHFCIAP-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of LPS-induced TNF-alpha production in human PBMC preincubated for 30 mins followed by LPS addition measured after 5 hrs by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.85, ALogP 1.29, HBA 7, HBD 0, PSA 83.7, QED 0.68
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2ccccn12)c1ccc(Cl)cc1
InChIKey: AZKMWHRDICVYEI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/delta (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18506
Assay: Modulation of rat eGFP-fused GABA-A receptor alpha1beta3delta expressed in HEK293 cells in presence of GABA by patch-clamp assay
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 353.83, ALogP 4.97, HBA 4, HBD 1, PSA 46.4, QED 0.56
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@@H](C)CCCN3S(C)(=O)=O
InChIKey: PYGWCQMTRPAMGJ-ZDUSSCGKSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase L31V/Y93H double mutant infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 430.5, ALogP 4.26, HBA 4, HBD 1, PSA 79.62, QED 0.67
Compound (SMILES): Cn1c(=O)n(CCN2CCN(c3ccc(OC4CCOC4)cc3)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
InChIKey: KMMFUGMKQUTMNT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell membranes after 90 mins radioligand binding assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 545.6, ALogP 1.61, HBA 13, HBD 1, PSA 134.11, QED 0.32
Compound (SMILES): COc1ccc(NC(=O)N2CC3CCC(C2)N3c2nc(N)nc3scnc23)cc1
InChIKey: IFSCQPNCDUUWSM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length GST-tagged PI4K3beta expressed in baculovirus expression system using PI lipid kinase substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 981 nM (pChEMBL 6.010000228881836)
Descriptors: MW 411.49, ALogP 2.56, HBA 8, HBD 2, PSA 109.5, QED 0.68
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CCN)C2)c1
InChIKey: AMFATTWGQOSGRT-WZOMIXFGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro-Phe-His-Leu-Val-IleHis-Thr-Lys(5,6 Tamra)-Arg-CONH2 as substrate measured after 2 hrs
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 499.63, ALogP 3.97, HBA 5, HBD 3, PSA 104.89, QED 0.43
Compound (SMILES): O=c1[nH]c2cccc(Cl)c2n1C1CCN(Cc2ccccc2Cl)CC1
InChIKey: DXTKWSMGPBDPQN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by scintillation counting method
Measurement: EC50 = 3109 nM (pChEMBL 5.510000228881836)
Descriptors: MW 376.29, ALogP 4.47, HBA 3, HBD 1, PSA 41.03, QED 0.73
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1c(C)[nH]c2cccc(Cl)c12
InChIKey: WOHGFDGZPQJNLX-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of His-6-tagged human KLK6 R74G/R76Q/N132Q mutant expressed in Escherichia coli DH10 pre-incubated for 30 mins before N-Boc-FSR-AMC substrate addition and measured after 30 mins
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 450.93, ALogP 4.66, HBA 5, HBD 2, PSA 89.01, QED 0.42
Compound (SMILES): Cn1nc(Nc2cccnc2)c2c(OCc3ccccc3)cccc21
InChIKey: KWKPBIRBGXPWEX-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human SMS2 using C6-NBD-ceramide and DMPC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.39, ALogP 4.29, HBA 5, HBD 1, PSA 51.97, QED 0.59
Compound (SMILES): Fc1ccc(Cc2ccnc3c2CC[C@@H]2CNCCN32)cc1
InChIKey: PUZQIEAXLJCDIM-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Radioligand Binding Assay: Radioligand binding assays were performed using the commercially available 5-HT2 receptor agonist [125I]DOI as the radioligand and nonspecific binding was determined in the presence of unlabeled DOI at a saturating concentration of 10 μM. Competition experiments utilized 5-HT2 receptor expressing HEK293 cell membranes obtained as described in Example 3 (15-25 μg membrane protein/well) and radioligand at final assay concentrations of 0.4 to 0.6 nM. Experiments comprised addition of 95 μL of assay buffer (20 mM HEPES, pH 7.4, 10 mM MgCl2), 50 μL of membranes, 50 μL of radioligand stock, and 5 μL of test compound diluted in assay buffer to 96-well microtiter plates, which were then incubated for 1 h at room temperature. Assay incubations were terminated by rapid filtration through PerkinElmer F/C filtration plates under reduced pressure using a 96-well Packard filtration apparatus, followed by washing three times with ice cold assay buffer. Plates were then dried at 45° C. for a minimum of 2 h. Finally, 25 μL of BetaScint scintillation cocktail was added to each well and the plates were counted in a Packard TopCount scintillation counter. In each competition study, test compounds were dosed at ten concentrations with triplicate determinations at each test concentration.
Measurement: Ki = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 297.38, ALogP 2.54, HBA 3, HBD 1, PSA 28.16, QED 0.92
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCC(=O)NCC(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)O
InChIKey: NVMYFIZDBQFMRX-FSJACQRISA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]-neurotensin from NTS1 receptor (unknown origin) after 20 mins by liquid scintillation counting analysis
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 881.05, ALogP -1.1, HBA 10, HBD 11, PSA 327.13, QED 0.06
Compound (SMILES): CCC1CN(Cc2ccccc2)c2cc(-c3ccc(=O)[nH]c3)ccc2N1C(C)=O
InChIKey: KXMYDLYGILWBMQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 387.48, ALogP 4.19, HBA 3, HBD 1, PSA 56.41, QED 0.73
Compound (SMILES): CN(Cc1ccccc1OCCC/C=C/C(=O)O)C(=O)c1ccc(-c2ccco2)cc1
InChIKey: PRLUQZAEJIZRCO-QDEBKDIKSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activation of human PPARdelta LBD expressed in CHO-K1 cells by beta galactosidase enzyme fragment complement based fluorescence assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 419.48, ALogP 5.02, HBA 4, HBD 1, PSA 79.98, QED 0.37
Compound (SMILES): O=C(O)CCC(=O)N(C1CC1)[C@H]1c2ccc(Cl)cc2N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@H]2CCC[C@H]21
InChIKey: VXPZDNJSQWTDNN-FZOAFFARSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 550.96, ALogP 5.96, HBA 4, HBD 1, PSA 87.15, QED 0.46
Compound (SMILES): C#C[C@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC
InChIKey: ZJZBDFNCPIVEPD-JGAMVOQOSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of wild-type HCV genotype 1b BK NS5B Cdelta55 RNA dependent RNA polymerase using RNA as substrate after 1 hr in presence of NTPs by [33P]-CTP based topcount assay
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 508.16, ALogP -2.5, HBA 12, HBD 7, PSA 264.37, QED 0.14
Compound (SMILES): C/C=C(\C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]1C(=O)N[C@@H](CCC(=O)NCCO)C(=O)N[C@H]2CC[C@@H](OC)N(C2=O)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)O[C@@H]1C
InChIKey: NFCQEJKKOQOJJM-TTYFGDPKSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Competitive inhibition of bovine pancreas alpha-chymotrypsin using N-succinyl-Gly-Gly-Phe-p-nitroanilide as substrate incubated for 15 mins followed by substrate addition measured every 30 secs by double-reciprocal Lineweaver-Burk plot analysis
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 1006.12
Compound (SMILES): FC(F)(F)Oc1cccc(COc2cccc3onc(Nc4cccnc4)c23)c1
InChIKey: GBMRLJMNEAKBSM-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human SMS2 using C6-NBD-ceramide and DMPC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HPLC analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 401.34, ALogP 5.44, HBA 6, HBD 1, PSA 69.41, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(CNCCO)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
InChIKey: LFPWBIPJFCFIIF-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cells assessed as reduction in viral DNA replication measured on day 7 by real time PCR analysis
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 438.91, ALogP 2.43, HBA 8, HBD 3, PSA 95.84, QED 0.43
Compound (SMILES): O=C1C(c2ccccc2)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(=O)C(c2ccccc2)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: JREVZBFUZBCAHI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins at 1 min interval by Ellman's method
Measurement: IC50 = 60.76 nM (pChEMBL 7.21999979019165)
Descriptors: MW 636.62, ALogP 3.73, HBA 10, HBD 0, PSA 195.18, QED 0.2
Compound (SMILES): C[C@@H]1CN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C)(C#N)CC2)CCN1S(C)(=O)=O
InChIKey: UMLAYJWEEJPHPP-MRXNPFEDSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 473.57, ALogP 2.61, HBA 6, HBD 0, PSA 97.61, QED 0.68
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC(O)CNC)C2)c1
InChIKey: FWSYQZYECHPKKP-QFYHAUMRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro-Phe-His-Leu-Val-IleHis-Thr-Lys(5,6 Tamra)-Arg-CONH2 as substrate measured after 2 hrs
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 543.68, ALogP 3.59, HBA 6, HBD 4, PSA 111.13, QED 0.3
Compound (SMILES): CC1(C)Cc2cc3n(c2C1)CCN(c1cccc(-c2nc(N)nc(Nc4ccc(N5CCOCC5)cc4)n2)c1CO)C3=O
InChIKey: BRZBNWZCDVBZLX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated activated human recombinant BTK using FITC-labeled Srctide peptide substrate by mobility shift assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 580.69, ALogP 3.78, HBA 10, HBD 3, PSA 134.66, QED 0.31
Compound (SMILES): Cc1nnc2sc(C(=O)N3CC(c4ccc(Cl)cc4)C3)c(N)c2c1C
InChIKey: XNVVJZOZFIAIFB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.88, ALogP 3.78, HBA 5, HBD 1, PSA 72.11, QED 0.74
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(CC(=O)NO)cc4)ccc3OCC)nc12
InChIKey: AFVWNFJXGSIJSF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 475.55, ALogP 3.31, HBA 7, HBD 3, PSA 122.13, QED 0.25
Compound (SMILES): Nc1nc(-c2cccnc2)nn1C(=O)c1cccc([N+](=O)[O-])c1
InChIKey: DQZVZHJKNWSKMT-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using Boc-Gly-Gln-Arg-AMC substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 = 8370 nM (pChEMBL 5.079999923706055)
Descriptors: MW 310.27, ALogP 1.52, HBA 8, HBD 1, PSA 129.83, QED 0.57
Compound (SMILES): O=C(CC1c2ccccc2-c2cncn21)NCc1ccc(F)c(F)c1
InChIKey: FAIWLBSFGJZOGD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production using L-tryptophan substrate incubated for 24 hrs
Measurement: IC50 = 58110 nM (pChEMBL 4.239999771118164)
Descriptors: MW 339.35, ALogP 3.44, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): O=C(O)c1noc(-c2ccccc2)c1-c1cccc(-c2ccc(O)cc2)c1
InChIKey: QSBOZQWNPQOIPA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.37, ALogP 5.08, HBA 4, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCN(C(=O)c3cc(-c4ccccc4)nc4ccccc34)CC2)cc1
InChIKey: CGYCDNLQFGNCEV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by capsaicin addition measured for 5 mins by aequorin dye based assay
Measurement: IC50 = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 492.62, ALogP 6.19, HBA 3, HBD 1, PSA 65.54, QED 0.37
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3cc4c(N5CCCC5)nc(Nc5ccccc5)nc4cn3)nc2)CC1
InChIKey: LGMJCNIZSXOQFC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Poly (Glu, Tyr) as substrate after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 509.66, ALogP 5.04, HBA 9, HBD 2, PSA 85.34, QED 0.36
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3cc(F)c(F)cc3c2-c2ccc(C3(C#N)CC3)cc2)CC1
InChIKey: YYGZIDIXCKXQKP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 496.54, ALogP 3.45, HBA 5, HBD 0, PSA 94.37, QED 0.55
Compound (SMILES): O=c1cccc(/N=N/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1O
InChIKey: PKRPFOSCDDARAN-GHVJWSGMSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate pretreated for 15 mins followed by substrate addition measured after 8 mins
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 362.23, ALogP 5.21, HBA 4, HBD 1, PSA 62.02, QED 0.59
Compound (SMILES): Cc1ccc(Cn2c(N3CCNCC3)cc(=O)n3nccc23)cc1
InChIKey: ZEXSKJJPYRSRAY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of recombinant human DPP9 using H-Gly-Pro-AMC as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.4, ALogP 1.26, HBA 6, HBD 1, PSA 54.57, QED 0.79
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S
InChIKey: LFISVUKDSDUBDO-YFHOEESVSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quenching assay
Measurement: Kd = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 311.36, ALogP 2.5, HBA 4, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): CCc1ccc(-c2cc(NCC3CCN(C)CC3)c3cc(OC)c(OCCCN4CCCC4)cc3n2)o1
InChIKey: PQJVPCANHLGIOZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 506.69, ALogP 5.68, HBA 7, HBD 1, PSA 63, QED 0.34
Compound (SMILES): CN(C)C[C@H]1C2CCC(c3ccccc3)(C2)[C@H]1O
InChIKey: HGNFUCJMHJYHIN-ZTTSNEECSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Binding affinity to thrombin cleavable N-terminal 6His tagged and 13C-IVLM labeled human KDM4A tandem TUDOR domain (897 to 1011 residues) expressed in Escherichia coli BL21(DE3)-T1R by ITC method
Measurement: Kd = 81700 nM (pChEMBL 4.090000152587891)
Descriptors: MW 245.37, ALogP 2.28, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CCOc1ccc(CN(C)C)cc1NC(=O)[C@H](NC(=O)N1CCC(C(=O)c2ccccn2)CC1)[C@@H](C)c1c[nH]c2ccccc12
InChIKey: VTGFMTDKFNHVKI-JPQMRUPTSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR2 expressed in CHO dhfr cell membranes after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 610.76, ALogP 5.44, HBA 6, HBD 3, PSA 119.66, QED 0.19
Compound (SMILES): O=c1[nH]c(=O)c2sc(-c3ccncc3)cc2[nH]1
InChIKey: TXACPRMNHKOVDZ-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged DBF4 (1 to 674 residues) expressed in baculovirus expression system using His-tagged MCM2 as substrate preincubated for 10 mins followed by ATP addition by HTRF assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 245.26, ALogP 1.34, HBA 4, HBD 2, PSA 78.61, QED 0.68
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1Oc1ccc(N2CCN(CCN)CC2)cc1
InChIKey: UPVXWFMQTDKZCO-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate by pGAPase coupled fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 523.71, ALogP 3.45, HBA 8, HBD 3, PSA 92.84, QED 0.26
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O
InChIKey: VPDBSKOWEPRFMT-DZCXQCEKSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH activity of human 20S proteasome using Z-LLE-MCA as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 1366.62
Compound (SMILES): CN1CCN(C(=O)c2ccc(Cc3onc4c3C(=O)CC(C)(C)C4)cc2)CC1=O
InChIKey: TZDZYDIMIUSKKD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19A1 (unknown origin)
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 395.46, ALogP 2.33, HBA 5, HBD 0, PSA 83.72, QED 0.8
Compound (SMILES): CCCCCCCCCCC(=O)N[C@H]1CNC1=O
InChIKey: JRIHWRPCNZLNLC-LBPRGKRZSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA expressed in HEK293 cells preincubated for 10 mins followed by PAMCA substrate addition after 30 mins by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 254.37, ALogP 2.13, HBA 2, HBD 2, PSA 58.2, QED 0.46
Compound (SMILES): Nc1cccc(Nc2ncc3ccccc3n2)c1
InChIKey: BHIURFQXQSXLMA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of stress-activated full length recombinant human N-terminal GST-tagged ASK1 expressed in baculovirus expression system using MKK6 as substrate pretreated for 10 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 236.28, ALogP 2.96, HBA 4, HBD 2, PSA 63.83, QED 0.67
Compound (SMILES): CC[C@](C)(NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: QHMAYXWPHILNMD-KURDWIJDSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human neuropeptide Y2 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 120 mins by liquid scintillation counting method
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1793.2
Compound (SMILES): COC(=O)CNC(=O)NCc1ccc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)cc1C
InChIKey: XOYDUGXEXIVUAJ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of DY647 from SNAP-tagged V1A receptor (unknown origin) expressed in HEK293 cells by TR-FRET assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 462.51, ALogP 2.6, HBA 7, HBD 3, PSA 117.59, QED 0.5
Compound (SMILES): COc1ccc(OC2CCN(c3nc4cn[nH]c(=O)c4cc3C)CC2)cn1
InChIKey: QUZKCQPDWULNCJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic acetylcholine receptor M4 expressed in CHO-K1 cells coexpressing Galphaqi5 assessed as increase in acetylcholine-induced IP accumulation incubated for 16 to 20 hrs measured for 3.5 to 4 mins by FLIPR assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 367.41, ALogP 2.08, HBA 7, HBD 1, PSA 93.23, QED 0.75
Compound (SMILES): Cc1c(CN2CCN(CCO)CC2)c(=O)n(-c2ccccc2)n1C
InChIKey: JTILLQDLKQEYIR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 5 mins by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 330.43, ALogP 0.59, HBA 6, HBD 1, PSA 53.64, QED 0.87
Compound (SMILES): CN(C)CCOc1ccc(OC2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1.Cl
InChIKey: GRDBVHACMVGMTN-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human C-terminal His6-tagged OSC expressed in Pichia pastoris GS115 using 2,3-oxidosqualene as substrate after 90 mins by 1H NMR method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 422.52, ALogP 3, HBA 5, HBD 0, PSA 59.08, QED 0.65
Compound (SMILES): O=S(=O)(NCC1CCCO1)c1cnc2ccc(Cl)nn12
InChIKey: CXJDCLLZXBWHEI-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of LPS-induced TNF-alpha production in human PBMC preincubated for 30 mins followed by LPS addition measured after 5 hrs by ELISA
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 316.77, ALogP 0.84, HBA 6, HBD 1, PSA 85.59, QED 0.9
Compound (SMILES): COc1cc2c(cc1-n1cnc3ccc(-c4ccnc5[nH]ccc45)nc31)CNC2
InChIKey: VKQMYKOSLRYFTF-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 382.43, ALogP 3.58, HBA 6, HBD 2, PSA 80.65, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=[Se])Nc2ccc(F)cc2)cc1
InChIKey: WEUISFFZQUMPMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 66.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 372.28
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]3(C4CC4)C=C(CF)OC(N)=N3)c2)nc1
InChIKey: VKWQNQRJHNZEHZ-OAQYLSRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 (43 to 545 residues) expressed in Escherichia coli BL21(DE3) using APP Swedish Lys-Met/Asn-Leu mutant as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 409.4, ALogP 3.15, HBA 6, HBD 2, PSA 113.39, QED 0.79
Compound (SMILES): CC(C)C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1C
InChIKey: RCGRIXXPKNDBJW-SFTDATJTSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of mouse AMCase using 4-methylumbelliferyl beta-D-N,N' diacetylchitobioside hydrate as substrate measured after 60 mins by fluorometric method
Measurement: IC50 = 936 nM (pChEMBL 6.03000020980835)
Descriptors: MW 446.04, ALogP 3.28, HBA 6, HBD 2, PSA 77.31, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C
InChIKey: UZHRVXRQUPFWLS-RPXHOIECSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Displacement of N-Flu-DOT1L from MBP-tagged AF9 (unknown origin) (487 to 568 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 855.09, ALogP 0.87, HBA 9, HBD 6, PSA 226.66, QED 0.1
Compound (SMILES): CC(=O)c1c(OCCCCN2CCN(c3cccc(F)c3)CC2)ccc2c(C)cc(=O)oc12
InChIKey: RTDNLSPSRWFNQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 452.53, ALogP 4.42, HBA 6, HBD 0, PSA 62.99, QED 0.29
Compound (SMILES): O=C(c1nccs1)N1CCN(C2CC(=O)N(c3cccc(Oc4ccccc4)c3)C2)CC1
InChIKey: WSBQMOSUOWVSFA-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of His-tagged human MAGL expressed in Escherichia coli BL21(DE3) assessed as reduction in arachidonic acid production from 2-arachidonoylglycerol pre-incubated for 60 mins by mass spectrometry
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 448.55, ALogP 3.5, HBA 6, HBD 0, PSA 65.98, QED 0.6
Compound (SMILES): C[C@@H](CO)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)c1
InChIKey: QUZSXAKPPNXZKV-IBGZPJMESA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 608.72, ALogP 5.09, HBA 9, HBD 2, PSA 130.53, QED 0.36
Compound (SMILES): O=S(=O)(c1cnc2ccc(-c3cccnc3)nn12)N1CCN(Cc2ccccc2)CC1
InChIKey: QQPWRJOEAWKEMM-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of LPS-induced TNF-alpha production in human PBMC preincubated for 30 mins followed by LPS addition measured after 5 hrs by ELISA
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 434.53, ALogP 2.3, HBA 7, HBD 0, PSA 83.7, QED 0.48
Compound (SMILES): CC1(C#N)CCN(c2c(C(=O)N3CCC(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1
InChIKey: SSSZCACYCPCWIL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 448.54, ALogP 4.34, HBA 5, HBD 0, PSA 77.3, QED 0.7
Compound (SMILES): O=C(Nc1ncc(Cc2ccc(F)cc2F)s1)c1[nH]c2ccccc2c1Cl
InChIKey: VAIZZVVLWQFCSZ-UHFFFAOYSA-N
Target: G-protein coupled estrogen receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99527
Assay: Agonist activity at GPER (unknown origin) expressed in human HL60 cells assessed as increase in cAMP accumulation in presence of IBMX after 15 mins by HTRF assay
Measurement: EC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 403.84, ALogP 5.4, HBA 3, HBD 2, PSA 57.78, QED 0.48
Compound (SMILES): Cc1cn(C)nc1[C@H](C)Nc1c(C(N)=O)nnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc12
InChIKey: CFNSOLJHFSOKTJ-KRWDZBQOSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM autophosphorylation at Ser1981 residue in human HT-29 cells measured after 1 hr by Hoechst staining based fluorescence assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 488.6, ALogP 3.34, HBA 9, HBD 2, PSA 124.08, QED 0.33
Compound (SMILES): Cc1cc(C(=O)N[C@@H]2C(=O)N[C@@H](Cc3ccc(F)cc3)C(=O)N[C@H](C=O)CCC(=O)N(C)Cc3cccc2c3)no1
InChIKey: PANNIAVMSAILQJ-FXSPECFOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), rhinovirus B14
UniProt: P03303
Assay: Inhibition of Human rhinovirus serotype 14 3C protease preincubated for 1 hr followed by Cys(PT14M)-Ala-Ile-Phe-Gln'Gly-Pro-Asp-Phe(4-NH2)-OH substrate addition measured after 1 hr by fluorescence lifetime readout assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 563.59, ALogP 1.76, HBA 7, HBD 3, PSA 150.71, QED 0.4
Compound (SMILES): CCC1CN(Cc2ccccc2)c2ccccc2N1C(C)=O
InChIKey: MDPLFMXUWVKPPE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 294.4, ALogP 3.84, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): COc1ccc2[nH]c(C(=O)NC(=S)NNC(=O)COc3ccc(C(C)C)cc3)cc2c1
InChIKey: MNCMTXPJAVEIFQ-UHFFFAOYSA-N
Target: Ribonuclease P protein component (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0H5
Assay: Inhibition of Staphylococcus aureus RnpA-mediated mRNA degradation after 15 to 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 440.53, ALogP 3.01, HBA 5, HBD 4, PSA 104.48, QED 0.35
Compound (SMILES): CCc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ccc(-c3ccccn3)cn2)s1
InChIKey: PZTJSJAXDQEKNB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of N-terminal GST-tagged full length recombinant human PDE5A1 catalytic domain expressed in Baculovirus infected Sf9 insect cells using FAM-cGMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 450.57, ALogP 5.72, HBA 5, HBD 1, PSA 61.88, QED 0.38
Compound (SMILES): Cc1ncc(-c2ccc3c(c2)N(c2cncc(N4CCOC4=O)n2)C(=O)C3(C)C)cn1
InChIKey: LWVHHVOPXGLKST-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIM1
Assay: Inhibition of mouse ENT1 expressed in mammalian cells assessed as reduction in [2,8-H]adenosine uptake by liquid scintillation counting method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 416.44, ALogP 3.15, HBA 7, HBD 0, PSA 101.41, QED 0.65
Compound (SMILES): CC1=NN(c2ccc(C(=O)NCCOCCOCC(=O)NCCC(=O)Nc3cc(C(=O)Nc4cn(C)c(C(=O)Nc5cn(C)c(C(=O)Nc6cc(C(=O)NCCCC(=O)Nc7cc(C(=O)Nc8cc(C(=O)Nc9cc(C(=O)Nc%10cc(C(=O)NCCCN(C)C)n(C)c%10)n(C)c9)n(C)c8)n(C)c7)n(C)c6)n5)n4)n(C)c3)cc2)C(=O)/C1=C/c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
InChIKey: ZFKYSPKYIQSBMZ-XIWOYQDNSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using H3 peptide and acetyl-coA as substrate by fluorometric assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 1809.93
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(N)nc4)c(Cl)n3n2)CC1
InChIKey: NOCRVEDBMWCMTR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full-length human P110alpha (1 to 1068 residues)/N-terminal GST-fused p85alpha (1 to 724 residues) expressed in baculovirus expression system by ADP Hunter assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 508.01, ALogP 0.34, HBA 11, HBD 1, PSA 135.08, QED 0.51
Compound (SMILES): CC(C)(O)[C@H](F)CNC(=O)C[C@@H]1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1
InChIKey: FQWMGYJHFABALZ-FXAWDEMLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-tagged human RORgammat ligand binding domain expressed in human Jurkat cells by native IL17 promoter driven luciferase reporter gene assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 618.54, ALogP 4.26, HBA 5, HBD 3, PSA 106.94, QED 0.38
Compound (SMILES): O=S(=O)(Oc1ccccc1)C1CC2OC1C(c1ccc(/C=C/c3cc(O)cc(O)c3)cc1)=C2c1ccc(O)cc1
InChIKey: ZAZMBTKOZBHDGU-VOTSOKGWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD after 2 hrs in absence of light by competitive fluorometric binding assay
Measurement: Ki = 62.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 554.62, ALogP 5.83, HBA 7, HBD 3, PSA 113.29, QED 0.19
Compound (SMILES): CN1CC[C@@](O)(C#Cc2cccc(-c3cccc(C(N)=O)c3)c2)C1=O
InChIKey: HUOIKTHIMUVCNG-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) expressed in baculovirus infected insect cells assessed as reduction in hydrolysis of ATP to ADP after 1 to 2 hrs by ADP-MR121 633 tracer based fluorescence polarization assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 334.38, ALogP 1.4, HBA 3, HBD 2, PSA 83.63, QED 0.81
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cc(/N=N/c2ccccc2)ccc1O
InChIKey: KTPJNMCGSNXXTD-DXMVAZHNSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using YRRAAVPPSPSLSRHSSPHQS(p) EDEEE substrate peptide and [gamma-33P-ATP] incubated for 40 mins by scintillation counting method
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 341.42, ALogP 4.3, HBA 6, HBD 2, PSA 74.05, QED 0.5
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)Cc3ccc(S(=O)(=O)CC)cc3)ccc21
InChIKey: QLWLSKDEJFZTTJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((20-methoxy-[1,10-biphenyl]-4-yl)methyl)benzenesulfonamide -induced co-activator europium-labeled SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 420.53, ALogP 4.79, HBA 4, HBD 1, PSA 68.17, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)N(C)C#N
InChIKey: XDAIUVJASCVWPC-NSHDSACASA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-phe-Arg-7-amido-4-methylcoumarin as substrate by fluorometric method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 298.39, ALogP 1.71, HBA 5, HBD 1, PSA 85.67, QED 0.47
Compound (SMILES): CCN1CC(C(=O)NCCCc2ccc(Cl)c(Cl)c2)=C(NCCc2ccncc2)C1=O
InChIKey: HOZYXSHPBXUCQW-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human HT1080 cells using HDL as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 461.39, ALogP 3.39, HBA 4, HBD 2, PSA 74.33, QED 0.53
Compound (SMILES): COc1ccc(C(C(=O)Nc2ccc(C)cc2)N(C)C(=O)c2ccc(=O)[nH]c2)cc1
InChIKey: GGXUSQNOFQYKLY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-cholesterol from human His-tagged RORgammat after 20 mins by TR-FRET assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 405.45, ALogP 3.14, HBA 4, HBD 2, PSA 91.5, QED 0.66
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCOc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: REOZCXVKAAJOFL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-tagged human RORgammat ligand binding domain expressed in human Jurkat cells by native IL17 promoter driven luciferase reporter gene assay
Measurement: EC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 459.34, ALogP 3.73, HBA 4, HBD 1, PSA 66.84, QED 0.71
Compound (SMILES): O=C(c1ccc(Cl)cc1)n1nnc2ccccc21
InChIKey: BLJBQVQHDXUDTE-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using Boc-Gly-Gln-Arg-AMC substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 257.68, ALogP 2.77, HBA 4, HBD 0, PSA 47.78, QED 0.67
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2cccc(Cl)c2)cc1
InChIKey: PKYQOHOFVYQKRR-OAQYLSRUSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in glucosyltransferase domain UDP-glucose hydrolysis activity using UDP-glucose and ADP Alexa633 tracer incubated fore 3 hrs by fluorescence polarization assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 469.32, ALogP 4.9, HBA 3, HBD 2, PSA 86.71, QED 0.56
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCNCC4)nc3)nn(CC3CCCC3)c2n1
InChIKey: MMJWZGGVKOHMPQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of wild-type human partial length TYRO3 (S497 to T814 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.51, ALogP 2.53, HBA 8, HBD 2, PSA 83.79, QED 0.69
Compound (SMILES): Nc1ccc(CNC(=O)Nc2ccc(CN3C(=O)c4ccccc4C3=O)cc2)cn1
InChIKey: JMIYTUHCNXXODK-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length recombinant C-terminal His8-tagged human NAMPT using 15N-CONH2Nicotinamide as substrate preincubated for 15 mins followed by substrate addition measured after 90 mins by mass spectrometric analysis
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 401.43, ALogP 2.78, HBA 5, HBD 3, PSA 117.42, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@]1(C)CCC/C=C/CCC[C@](C)(NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)COCCOCCOCCN)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: JIZCXNBYVBFSJQ-ZFUKXJEBSA-N
Target: cAMP-dependent protein kinase type II-alpha regulatory subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P13861
Assay: Binding affinity to recombinant human full length PKA-R2alpha expressed in Escherichia coli BL21 DE3-RIL cells assessed as reduction in interaction with AKAP by fluorescence polarization analysis
Measurement: Kd = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 2040.61
Compound (SMILES): CC1C(=O)N(C)c2ccc(C(=O)Nc3ccc(Cl)cc3)cc2N1C1CC1
InChIKey: GWPQTAAOAFIPGA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-JQ1 from His6-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy method
Measurement: IC50 = 107.5 nM (pChEMBL 6.96999979019165)
Descriptors: MW 369.85, ALogP 3.93, HBA 3, HBD 1, PSA 52.65, QED 0.89