lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(OCc3ccccc3F)nc(=O)n1CC2
InChIKey: IQNQDLXQEUCOKG-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at recombinant human GPR84 stably overexpressed in HEK293T cell membranes co-expressing G-alpha assessed as inhibition of DIM-stimulated [35S]GTPgammaS binding after 90 mins by scintillation counting method
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 382.39, ALogP 3.2, HBA 6, HBD 0, PSA 62.58, QED 0.68
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCCN(C)C
InChIKey: CBVYRMZAJKSDGJ-WJDWOHSUSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of recombinant human His6-tagged AMPK alpha1 using ULight CRBtide as substrate incubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 384.46, ALogP 2.94, HBA 3, HBD 3, PSA 77.23, QED 0.53
Compound (SMILES): CCC(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)[C@H](N)CC(N)=O)C(N)=O
InChIKey: SMCOYWUQASMHQE-OGTJYKCWSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human U-IIR expressed in HEK293-A cells by Fluo4-AM dye based intracellular calcium mobilization assay
Measurement: EC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 891.04, ALogP 0.71, HBA 10, HBD 11, PSA 319.74, QED 0.04
Compound (SMILES): C#Cc1cnc(N[C@H]2CCCNC2)nc1-c1cn(C)c2ccccc12
InChIKey: NCOIDVUPFYMHRJ-HNNXBMFYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 331.42, ALogP 2.78, HBA 5, HBD 2, PSA 54.77, QED 0.72
Compound (SMILES): COc1cc(C/C=N/NC(N)=S)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: AVLTXTDPYHGIAM-HLKKZYAHSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using fluorogenic substrate Z-Phe-Arg-aminomethylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 569.59, ALogP 0.52, HBA 13, HBD 2, PSA 183.3, QED 0.12
Compound (SMILES): COc1ccc(-c2cc3c(Nc4ccc(CC(=O)Nc5ccc(F)cc5)cc4)ncnc3[nH]2)cc1
InChIKey: PHWDQMQZEXPPFZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human GST-tagged RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 467.5, ALogP 5.7, HBA 5, HBD 3, PSA 91.93, QED 0.29
Compound (SMILES): Cc1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: HEIDKHOGSPPENT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Orthosteric inverse agonist activity at recombinant human N-terminal His6-tagged RORgammat ligand binding domain (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in coactivator, N-terminal biotinylated SRC-1 box2 peptide recruitment incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 290.71, ALogP 3.81, HBA 3, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): [N-]=[N+]=NCCCCCCCCCCCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NKWIVOQUBXFHCE-CIVUBGFFSA-N
Target: Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ51
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FACL19 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 569.65, ALogP 1.62, HBA 13, HBD 4, PSA 240.54, QED 0.09
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)N2CC(C)(C)c3nc(-c4c(OC)ncnc4C4CC4)ccc32)cc1
InChIKey: CNPROXTXQHGNMP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.64, ALogP 4.23, HBA 7, HBD 1, PSA 114.38, QED 0.49
Compound (SMILES): COc1cccc2cc[n+](-c3ccc(C(F)(F)F)cc3)cc12.[Br-]
InChIKey: KNFDUYIGEIAKGQ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) preincubated for 30 mins followed by substrate addition acetylthiocholineiodide measured after 40 mins by Ellman's method
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 304.29, ALogP 4.14, HBA 1, HBD 0, PSA 13.11, QED 0.65
Compound (SMILES): CCCCN(c1nc2c(-c3ccccn3)cccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: YYQHVMMXZIBVJV-OAQYLSRUSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as inhibition of chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by human chemerin addition by FDSS6000 analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 515.62, ALogP 7.1, HBA 7, HBD 1, PSA 96.62, QED 0.22
Compound (SMILES): CN(C)[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4ccc5ccncc5c4)=CC[C@@H]32)C1
InChIKey: QKNQHSHNIBPTGI-GIHFEDOESA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) by competitive kinase binding based Lantha-screen Eu kinase binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 426.65, ALogP 7.12, HBA 2, HBD 0, PSA 16.13, QED 0.48
Compound (SMILES): C[C@@H]1CN(C(=O)CCS(=O)(=O)c2cccc3ncsc23)C[C@@H](C)N1c1ccc(C#N)cn1
InChIKey: AVXNNGXERKUCFJ-HZPDHXFCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 469.59, ALogP 2.85, HBA 8, HBD 0, PSA 107.26, QED 0.57
Compound (SMILES): C[C@H](NC(=O)Cn1nc2c(N3CCOCC3)cccn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: FDAOTIQUNYRTTF-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 433.87, ALogP 2, HBA 7, HBD 1, PSA 80.87, QED 0.67
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C(OC(=O)c4cccc(F)c4)C(C)(C)C)cc3F)c2cc1OC
InChIKey: CSDLEOHKTDCRIQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 4.72 nM (pChEMBL 8.329999923706055)
Descriptors: MW 550.56, ALogP 6.53, HBA 7, HBD 1, PSA 95.98, QED 0.25
Compound (SMILES): O=C(Nc1cnc(-n2nccn2)c(Cl)c1)Nc1cncc2ccccc12
InChIKey: AZAXOMNUXPXMKC-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) by Glosensor reporter gene assay
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 365.78, ALogP 3.51, HBA 6, HBD 2, PSA 97.62, QED 0.58
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C)nc(N)nc4C4CC4)nc3n(C(C)C)c2=O)nc1
InChIKey: KUWVWBSVANGLBC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at GAL4 DBD-fused human RORgamma LBD expressed in pGL4.3 luc2P/GAL4UAS/hygro and pBIND transfected HEK293 cells assessed as inhibition of RORgamma driven transcriptional activity incubated for 20 to 24 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 535.63, ALogP 2.79, HBA 12, HBD 2, PSA 171.53, QED 0.34
Compound (SMILES): CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4F)c4c(N)nccn34)C2)COC1
InChIKey: XYFZVVYVIFJBIS-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full length BTK (unknown origin) baculovirus infected Sf9 cells using biotinylated EQEDEPEGDYFEWLE-NH2 peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 120 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 597.57, ALogP 4.53, HBA 8, HBD 2, PSA 127.74, QED 0.32
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(/N=N\c3ccc(Cl)cc3)cc2)S1
InChIKey: PFWSOEMDHXPDQV-VXPUYCOJSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin) expressed in HEK293T cells incubated for 14 to 16 hrs under irradiation by hybrid Gal4 reporter gene assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 345.81, ALogP 4.65, HBA 5, HBD 1, PSA 70.89, QED 0.82
Compound (SMILES): O=C(Nc1cccc(/C=C/c2ccccn2)c1)c1occc1COc1ccccc1
InChIKey: ALHOCWLGRSHHQG-OUKQBFOZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 396.45, ALogP 5.68, HBA 4, HBD 1, PSA 64.36, QED 0.44
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(CCOC(C)=O)cc32)c1C
InChIKey: NICPYYDKEPDTPW-QNGOZBTKSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of recombinant human His6-tagged AMPK alpha1 using ULight CRBtide as substrate incubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 466.58, ALogP 3.3, HBA 5, HBD 3, PSA 103.53, QED 0.37
Compound (SMILES): CCOc1cc(O)ccc1C(=O)/C=C/C=C/c1ccccc1OC
InChIKey: KWUHTZAJEUVQTA-GZFKCFCKSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain using Pep1 as substrate incubated for 30 mins under shaking condition in presence of CaCl2 by fluorescence assay
Measurement: IC50 = 12980 nM (pChEMBL 4.889999866485596)
Descriptors: MW 324.38, ALogP 4.25, HBA 4, HBD 1, PSA 55.76, QED 0.47
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CCOCCOCCNC(=O)[C@@H]1CCCNC(=O)CSC[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(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](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)CSCC(=O)N1
InChIKey: VVIRXLDEJYXBEX-UEAPISFRSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in CHO cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 30 mins in absence of 10% FBS by HTRF assay
Measurement: EC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 4837.62
Compound (SMILES): C[C@@H]1CCCN1CCCCOc1ccc2occc(=O)c2c1
InChIKey: JGZDJYRBTGAWKY-CQSZACIVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]pentazocine from human sigma 1 receptor expressed in HEK293 cell membrane incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 301.39, ALogP 3.44, HBA 4, HBD 0, PSA 42.68, QED 0.77
Compound (SMILES): Cc1ccn2c(=O)n(CC(=O)N[C@@H](C)c3ccc(Cl)c(F)c3)nc2c1
InChIKey: DLAMZLQRXNGJMO-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 362.79, ALogP 2.47, HBA 5, HBD 1, PSA 68.4, QED 0.77
Compound (SMILES): CCOC(=O)c1cnc2sccc2c1N1CCN(c2ccccc2OC)CC1
InChIKey: YBIZBRVLZOIQPS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition and after 120 secs treated with L-AP4 and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 397.5, ALogP 3.81, HBA 7, HBD 0, PSA 54.9, QED 0.61
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Cc1ccc(Nc2ncnc3[nH]ccc23)cc1
InChIKey: YJAFTUOESYNONZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human GST-tagged RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 403.49, ALogP 3.91, HBA 6, HBD 3, PSA 100.52, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3nc(NCCN4CCOCC4)nc(N4CCOCC4)n3)CC2)cc1
InChIKey: JRBLYPDSMHXZBX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) measured after 1 hr by ADP-glo plus luminescence assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 548.67, ALogP -0.03, HBA 12, HBD 1, PSA 125.49, QED 0.45
Compound (SMILES): Cc1ccc(C)c(NC(=O)Nc2nc(Sc3c[nH]c4ccccc34)cc(N3CCN(Cc4ccccc4)CC3)n2)c1
InChIKey: LUWRMSJEURYQKP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST tagged VEGFR2 expressed in Sf9 insect cells using Poly- (Glu4:Tyr)-biotin substrate incubated for 45 mins by Kinase Glo Plus Luminescence kinase assay
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 563.73, ALogP 6.69, HBA 6, HBD 3, PSA 89.18, QED 0.19
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCc1cn(CCNc2c3c(nc4ccc(OC)cc24)CCCC3)nn1
InChIKey: LKEOOWHDPSGWCX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 1 min followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 697.82, ALogP 4.65, HBA 13, HBD 3, PSA 167.3, QED 0.13
Compound (SMILES): Cn1c(=O)ccn(CCOc2cc(S(=O)(=O)F)ccc2Oc2cc(Cl)cc(C#N)c2)c1=O
InChIKey: FOARIMBETGLBDC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Covalent inhibition of recombinant wild type HIV-1 reverse transcriptase using poly(rA)350/oligo(dT)16 as template/primer preincubated followed by substrate addition measured after 1 hr by pico-green reagent based fluorescence analysis
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 479.87, ALogP 2.6, HBA 9, HBD 0, PSA 120.39, QED 0.48
Compound (SMILES): COCC/C(=N\S(=O)(=O)Cc1ccc(F)cc1)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: NCLZJTWWHOIPPK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr)4:1 as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 571.6, ALogP 5.7, HBA 7, HBD 1, PSA 108.34, QED 0.18
Compound (SMILES): Nc1ccc(NS(=O)(=O)c2ccc(O)cc2)cc1C(F)(F)F
InChIKey: DZTLAGGCPZDEOE-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in CHO-K1 cells assessed as increase in amplitude of dynamic mass redistribution response by DMR assay
Measurement: EC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 332.3, ALogP 2.79, HBA 4, HBD 3, PSA 92.42, QED 0.75
Compound (SMILES): N#Cc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2n1
InChIKey: LBVWNRFNOZHXGU-NSHDSACASA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 387.37, ALogP 3.07, HBA 6, HBD 3, PSA 102.31, QED 0.64
Compound (SMILES): CC(C)C[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)NC1(C#N)CC1
InChIKey: RLOIWJYMAZZFLS-AWEZNQCLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K expressed in insect cells using Z-Leu-Arg-AMC as substrate measured after 60 mins by fluorimetric assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 369.87, ALogP 2.21, HBA 4, HBD 2, PSA 99.06, QED 0.77
Compound (SMILES): O[C@@H]1[C@H](O)CO[C@H]1Cn1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc21
InChIKey: JBHTYMXPBACJJH-MBNYWOFBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPAR-gamma (unknown origin) by TR-FRET assay
Measurement: Ki = 7660 nM (pChEMBL 5.119999885559082)
Descriptors: MW 410.26, ALogP 1.87, HBA 8, HBD 3, PSA 105.32, QED 0.55
Compound (SMILES): C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2CN(c3cncc4c3CCNC4)CCN21
InChIKey: RPHHNWILYSFFFK-NQIIRXRSSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Inhibition of human TLR9 expressed in HEK-Blue cells assessed as inhibition of ODN2006-induced NF-kappaB and AP-1 activation measured after 20 hrs by quanti-blue based SEAP reporter gene assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 439.57, ALogP 2.55, HBA 7, HBD 1, PSA 71.32, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)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](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: YDVRCQSYPVEFQP-XZWIXQEISA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1312.56
Compound (SMILES): C=C(C)[C@H]1CC=C(/C=N\Nc2nc(-c3c(O)c(C)c(O)c4c3OC3=CC(O)=C(C(C)=O)C(=O)[C@@]34C)cs2)CC1
InChIKey: WUNBCJGPBSTNQE-HHIVAPKQSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) expressed in Escherichia coli using 5'-FAM/3'-BHQ1 tagged oligonucleotide as substrate by fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 547.63, ALogP 5.75, HBA 10, HBD 4, PSA 141.34, QED 0.16
Compound (SMILES): Cn1cc(-c2cc(-c3cnn(C4(CC#N)CN(CC(F)(F)F)C4)c3)n3cnnc3c2)cn1
InChIKey: OSGMCGIXXQVHRX-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human His-tagged TYK2 expressed in baculovirus infected Sf21 cells using 5FAM-KKSRGDYMTMQID as substrate in presence of ATP at Km by microfluidic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.42, ALogP 2.48, HBA 9, HBD 0, PSA 92.86, QED 0.47
Compound (SMILES): CC(C)Nc1cncc(-c2cc3c(-c4cc5c(-c6cccnc6)ccnc5[nH]4)n[nH]c3cn2)c1
InChIKey: DVQCABAXPPDZEI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 446.52, ALogP 5.45, HBA 6, HBD 3, PSA 108.06, QED 0.33
Compound (SMILES): CCCCCCCCNC(=O)NC1CC2CCC1(C)C2(C)C
InChIKey: HIZCCLZZLNCPAJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 308.51, ALogP 4.86, HBA 1, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(OCCCC(=O)NO)cc3)nc2c1
InChIKey: RUBFFNYTGNBVMA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 domain (unknown origin)
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 399.4, ALogP 2.27, HBA 7, HBD 3, PSA 122.77, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: LJDKIRQGXSOPEQ-JYDDPDNISA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]Tyr3-neurotensin from human recombinant NTS1 stably expressed in CHO-K1 cell membranes incubated for 60 mins by gamma counter analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1632.93
Compound (SMILES): Cc1nn(-c2ccc(C(F)(F)F)cn2)c2c1C(=O)CC(C)(C)C2Br
InChIKey: MBHGHBLPUNDZRO-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human N-terminal GST-tagged CDK2 (1 to 298 residues)/Cyclin A (174 to 432 residues) expressed in Escherichia coli Turner (DE3) cells assessed as reduction in ADP formation using PKTPKKAKKL as substrate by resorufin dye based fluorescence assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 402.21, ALogP 4.64, HBA 4, HBD 0, PSA 47.78, QED 0.65
Compound (SMILES): C=CC(=O)N1CC=C(c2ccc(C(C(=O)Nc3cc(C4CC4)[nH]n3)C(C)C)cc2)CC1
InChIKey: YDOXNEJDOWIWSE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Binding affinity to DNA-tagged CDK-12 expressed in HEK293 cells (unknown origin) by qPCR analysis
Measurement: Kd > 100 nM (pChEMBL 7)
Descriptors: MW 418.54, ALogP 4.47, HBA 3, HBD 2, PSA 78.09, QED 0.65
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(NC(=S)Nc2ccc3c(c2)OCO3)cc1
InChIKey: AKJZGCUHFBZJNV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by FRET assay
Measurement: IC50 = 1623 nM (pChEMBL 5.789999961853027)
Descriptors: MW 434.52, ALogP 3.48, HBA 7, HBD 3, PSA 101.58, QED 0.52
Compound (SMILES): Cc1ccc(C#N)cc1NC(=O)COc1ccc(C(=O)c2cc(Cl)ccc2Br)cc1
InChIKey: GOVPIKGMIUQGRK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG stably expressed in HEK293 cell membranes assessed as unlabelled dofetilide IC50 at 3 uM measured after 60 mins by microbeta liquid scintillation counting method (Rvb = 9.1 to 11.7 nM)
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 483.75, ALogP 5.53, HBA 4, HBD 1, PSA 79.19, QED 0.47
Compound (SMILES): COc1cc(C(=O)N[C@H](CO)c2c(F)cccc2F)ccc1-c1cn[nH]c1
InChIKey: VUKPYAYVXNDTIK-MRXNPFEDSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH peptide substrate by caliper assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 373.36, ALogP 2.83, HBA 4, HBD 3, PSA 87.24, QED 0.62
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](N)CCCCNC(=O)CC[C@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ZYHQDGOBHHANOW-VHKIPXMSSA-N
Target: Splicing factor 45 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96I25
Assay: Binding affinity to His-Z-tagged SPF45 (unknown origin) UHM domain expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 939, ALogP -4.19, HBA 13, HBD 16, PSA 430.92, QED 0.04
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC3(CC(c4cc(C)nc(C)c4)CO3)C2)s1
InChIKey: AAJJEQAZUPZKNJ-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of OGA in HEK293 cells induced with human Tau P30IL mutant assessed as increase in O-GlcNAcylated protein levels measured after 6 hrs by Hoechst 33342 dye based fluorescence analysis
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 386.52, ALogP 3.26, HBA 6, HBD 1, PSA 67.35, QED 0.87
Compound (SMILES): O=C(Nc1ccccc1)OC1CCN(C2Cc3ccccc3C2)CC1
InChIKey: MEQMHNDIDFKKBK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.44, ALogP 3.87, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): O=C(O)C1CN(Cc2ccc3c(n2)CCc2c(-c4noc(-c5ccccc5)c4C(F)(F)F)noc2-3)C1
InChIKey: GNTUTCMAJRUOQT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgamma-S binding measured after 45 mins by liquid scintillation counting method
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 496.45, ALogP 4.69, HBA 7, HBD 1, PSA 105.49, QED 0.42
Compound (SMILES): O=C(Nc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)c3c2)c1)N1CCOCC1
InChIKey: KKYPGODFZYXRMS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 535.54, ALogP 4.63, HBA 7, HBD 3, PSA 137.6, QED 0.3
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc3[nH]c(=O)ccc3c2)CC1
InChIKey: FDCSPNNBKNEQAH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in CHO cells
Measurement: Ki = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 459.47, ALogP 4.5, HBA 4, HBD 3, PSA 90.12, QED 0.54
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: RYJXTFIHGPNVHZ-UTALAWHWSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 1079.31
Compound (SMILES): O=C(NCCCN1CCCC1)c1cncc(-c2ccccc2C(=O)NCCCCn2cnc3ccccc32)c1
InChIKey: OKWNLWSHCBCOFK-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) transfected in human U2OS cells assessed as inhibition of methylation of monomethyl p53 peptide incubated for 24 hrs by immunofluorescence assay
Measurement: IC50 = 1502 nM (pChEMBL 5.820000171661377)
Descriptors: MW 524.67, ALogP 4.52, HBA 6, HBD 2, PSA 92.15, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@H]1CSCC(=O)NCCC[C@@H](C(=O)NCCOCCOCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)NC(=O)CSC[C@@H](C(=O)N[C@H](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](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: SYMVJUSAWBSZSK-UVSVGJPISA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in CHO cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 30 mins in absence of 10% FBS by HTRF assay
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 4738.48
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3c(N4CC5CCC(C4)O5)nc(-c4cnc(N)cc4C(F)(F)F)nn3c2)CC1
InChIKey: BGLNVJXJYBLKRD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PIP2 as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 243.8 nM (pChEMBL 6.610000133514404)
Descriptors: MW 566.61, ALogP 1.84, HBA 10, HBD 1, PSA 122.19, QED 0.49
Compound (SMILES): N#Cc1ccc(C2=CCN(C(=O)CCS(=O)(=O)c3cccc4ncsc34)CC2)nc1
InChIKey: GSMYZIJYNWFOMF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 438.53, ALogP 3.04, HBA 7, HBD 0, PSA 104.02, QED 0.61
Compound (SMILES): Cc1c(OCc2ccccc2)c(=O)ccn1CCCCCCNc1ccnc(NCc2ccccc2)n1
InChIKey: IYECCCDUGSYHSK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE assessed as inhibition constant using acetylthiocholine as substrate measured for 0.5 to 1.5 mins by Ellman's method
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 497.64, ALogP 5.81, HBA 7, HBD 2, PSA 81.07, QED 0.21
Compound (SMILES): CC(C)(O)c1cc(Nc2cc(Oc3cn(C4CC4)nc3C3CN(C(=O)C4CC4)C3)ccn2)ccn1
InChIKey: YSDVJOMIYLCUMP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) measured after 120 mins of incubation by ADP-Glo kinase assay
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 474.57, ALogP 4.11, HBA 8, HBD 2, PSA 105.4, QED 0.51
Compound (SMILES): Cn1cc(-c2ccc3c(Nc4cccc(NC(=O)Nc5cccc(F)c5)c4)ncnc3c2)cn1
InChIKey: CGDYRZUPKPBLND-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant human full-length His-tagged Aurora B expressed in baculovirus expression system using 5-FAM-LRRASLG-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 0.316 nM (pChEMBL 9.5)
Descriptors: MW 453.48, ALogP 5.56, HBA 6, HBD 3, PSA 96.76, QED 0.32
Compound (SMILES): NC(=O)[C@@H]1COCCN1Cc1ccc(OCc2cccc(F)c2)cc1F
InChIKey: JPJLZTSCAYCWJN-SFHVURJKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in Sf9 cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition for 60 mins by Luminex assay
Measurement: IC50 = 57620 nM (pChEMBL 4.239999771118164)
Descriptors: MW 362.38, ALogP 2.23, HBA 4, HBD 1, PSA 64.79, QED 0.86
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C#Cc1nn(CC2CCN(C)C2)c2ncnc(N)c12
InChIKey: GUBNIHZPFABOER-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by automated Qpatch electrophysiological assay
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 533.56, ALogP 4.34, HBA 7, HBD 2, PSA 101.96, QED 0.38
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(OS(=O)(=O)C3CC4OC3C(c3ccc(O)cc3)=C4c3ccc(O)cc3)cc2o1
InChIKey: QJWPLTRTMAJCIU-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) incubated for 90 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 572.51, ALogP 5.08, HBA 8, HBD 2, PSA 123.27, QED 0.25
Compound (SMILES): CC(C)(C)NC1CCN(c2ncc(-c3ccc(-c4c[nH]nc4C#N)cc3O)nn2)C1
InChIKey: PYMNETVRMIRSHC-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of Huntingtin protein (unknown origin) incubated for overnight in presence of MW1/MAB2166 monoclonal antibody by ELISA-based MSD electrochemiluminescence assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 404.48, ALogP 2.47, HBA 8, HBD 3, PSA 126.64, QED 0.61
Compound (SMILES): Cc1nnc(-c2ccc3cnc(NC(=O)c4ccnc(C5=CCN(C)CC5)c4)cc3c2)s1
InChIKey: FODAKPNZAKJZKF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: The DYRK1A kinase assa: Briefly, recombinant DYRK1A kinase, ATP and Ser/Thr peptide 18 were prepared in 1× Kinase buffer to final concentrations of 0.19 μg/mL, 30 μM, and 4 μM respectively. The mixture was allowed to incubate with the representative compounds for one hour at room temperature. All reactions were performed in duplicate. Unphosphorylated (0% Control) and phosphorylated (100% control) forms of Ser/Thr 18 served as control reactions. Additionally, an 11-point dose-response curve of Staurosporine (1 uM top) was run to serve as a positive compound control.After incubation, Development Reagent A was diluted in Development Buffer then added to the reaction and allowed to further incubate for one hour at room temperature. The plate was read at Ex 400 Em 455 to detect the coumarin signal and Ex 400 Em 520 to measure the signal (EnVision Multilabel Plate Reader, PerkinElmer).
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 442.55, ALogP 4.43, HBA 7, HBD 1, PSA 83.9, QED 0.5
Compound (SMILES): Cc1nc2ccc(N[C@@H]3CCCNC3)nn2c1C(=O)Nc1cn(C)nc1C(F)F
InChIKey: MWJWMXXRJRSVMA-LLVKDONJSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human His-tagged full length IRAK4 expressed in baculovirus expression system using Ser/Thr07 peptide as substrate incubated for 1 hr by Z'lyte assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 404.43, ALogP 2.13, HBA 8, HBD 3, PSA 101.17, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc2c(c1)O[C@H]([C@@H]1CCCN1C)CO2
InChIKey: UBNQTGCQLMZTOD-WFASDCNBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7nAChR in rat hippocampus membranes preincubated for 5 mins followed by [125I]alpha-bungarotoxin addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 276.34, ALogP 1.88, HBA 4, HBD 1, PSA 50.8, QED 0.9
Compound (SMILES): COc1ccc(C[C@@H](N)C(=O)NCC(=O)N[C@H](Cc2c[nH]c3ccccc23)c2nnc(CCc3ccccc3)n2Cc2ccc(OC)cc2)cc1
InChIKey: SLRRIZWTAPLQRE-QZCRLSDHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at SNAP-tagged human GHSR expressed in HEK293 cells assessed as inhibition of ghrelin-induced IP1 response measured after 30 mins by HTRF assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 685.83, ALogP 4.7, HBA 8, HBD 4, PSA 149.18, QED 0.12
Compound (SMILES): COc1cc(-c2cnc3c(N4CCCC(CNC(=O)N5CCOCC5)C4)snc3c2)ccc1N
InChIKey: HFMDPMYOPDYRFW-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to GAK (unknown origin) incubated for 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 482.61, ALogP 3.21, HBA 8, HBD 2, PSA 105.84, QED 0.54
Compound (SMILES): CCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(I)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O
InChIKey: CYRRDGRBFRAIHA-HRAINWGBSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor stably expressed in CHO cell membranes in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: EC50 = 6.22 nM (pChEMBL 8.210000038146973)
Descriptors: MW 2793.15
Compound (SMILES): O=C(NCCO)c1cccc2c1CCN2c1ccnc(Cc2cc(F)cc(C(F)(F)F)c2)n1
InChIKey: HIIXTJJPKZUGPH-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293 cells assessed as increase in cAMP levels incubated for 15 mins by Glosensor cAMP assay
Measurement: EC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 460.43, ALogP 3.64, HBA 5, HBD 2, PSA 78.35, QED 0.55
Compound (SMILES): CCn1nc(CN2CCCC2)nc1-c1ccc(C(C)(C)C)cc1
InChIKey: ZXYSVFURENNVTL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from sigma-1 receptor in human Jurkat cell membrane incubated for 2 hr by liquid scintillation counting method
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 312.46, ALogP 3.86, HBA 4, HBD 0, PSA 33.95, QED 0.86
Compound (SMILES): C=C(C)C(=O)N1CCC=C(c2ccc(CC(=O)Nc3cc(C4CC4)[nH]n3)cn2)C1
InChIKey: KKBGPXKESUWDQK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) using ULight - 4E - BP1( Thr37 / Thr46 ) as substrate preincubated for 60 mins bu LANCE-TR-FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 391.48, ALogP 3.06, HBA 4, HBD 2, PSA 90.98, QED 0.74
Compound (SMILES): Cc1cc2c(-c3ccco3)ccc(N[C@@H]3CCNC[C@H]3C(=O)NC3CCCCC3)c2[nH]c1=O
InChIKey: VIMWWTYINYFHCJ-NHCUHLMSSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-thr-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 448.57, ALogP 3.94, HBA 5, HBD 4, PSA 99.16, QED 0.47
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CCCN1CCN(c3cc(C)nn3-c3ccccc3)CC1)c(=O)n2C
InChIKey: CDFPTTXFHGIMSF-RUZDIDTESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Gly-Pro-p-nitroanilide as substrate incubated for 1 hr
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 598.76, ALogP 1.55, HBA 12, HBD 1, PSA 115.38, QED 0.3
Compound (SMILES): Cc1cc(NC(=O)Nc2cccc(-c3nncn3C(C)C)n2)n(C)n1
InChIKey: GTYDUOIXZYYTLL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 4143 nM (pChEMBL 5.380000114440918)
Descriptors: MW 340.39, ALogP 2.61, HBA 7, HBD 2, PSA 102.55, QED 0.76
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1
InChIKey: QDXJMPRQUCWKKV-INIZCTEOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluorimetric assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 323.35, ALogP 1.37, HBA 4, HBD 3, PSA 102.22, QED 0.7
Compound (SMILES): N#Cc1cn(Cc2ccccc2)c2ccc(-c3noc(=O)[nH]3)cc12
InChIKey: BJDAZGWHIBNVPY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 25 mins followed by substrate addition measured at first 2 mins by spectrophotometric analysis
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 316.32, ALogP 2.9, HBA 5, HBD 1, PSA 87.61, QED 0.63
Compound (SMILES): CCC(C)Cc1nc(Cn2cnc3ccc(Cl)cc3c2=O)cs1
InChIKey: REJFUMXNZMVULL-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inhibition of PqsR in Pseudomonas aeruginosa PAO1 L harboring mCTX:PpqsA-lux fusion protein measured every 30 mins for 24 hrs by luminescence reporter gene assay
Measurement: IC50 = 1572 nM (pChEMBL 5.800000190734863)
Descriptors: MW 347.87, ALogP 4.14, HBA 5, HBD 0, PSA 47.78, QED 0.7
Compound (SMILES): CC(C)n1cc(NC(=O)c2cnc3ccc(N[C@@H]4CCCNC4)nn23)c(C(F)(F)F)n1
InChIKey: NEGIIALCBNXYJQ-GFCCVEGCSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human His-tagged full length IRAK4 expressed in baculovirus expression system using Ser/Thr07 peptide as substrate incubated for 1 hr by Z'lyte assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 436.44, ALogP 2.94, HBA 8, HBD 3, PSA 101.17, QED 0.57
Compound (SMILES): Clc1ccc2c(c1)CCCc1nnc([C@H]3CC[C@H](Oc4ccccn4)CC3)n1-2
InChIKey: XPJLLCAORNNZCL-RZDIXWSQSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 394.91, ALogP 4.91, HBA 5, HBD 0, PSA 52.83, QED 0.63
Compound (SMILES): c1ccc(CCCN2CCn3c(nc4ccccc43)C2)cc1
InChIKey: GXMFWZYIODFQIF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor stably expressed in human Chem-1 cells assessed as potentiation of glutamate-induced intracellular calcium level preincubated for 30 mins followed by glutamate addition by fluorescence assay
Measurement: EC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 291.4, ALogP 3.48, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)C)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: ANYCMDRNLSWURR-GOXBJCQQSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Competitive binding affinity to human RXFP4 receptor transfected in CHO-K1 cells in presence of europium-labeled Eu(A)-R3/I5 by fluorometric analysis
Measurement: Ki = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 3999.71
Compound (SMILES): C#CCN(C)CCCCCOc1ccc2c(c1)CCC2=O
InChIKey: SZJGMBVDMDDDQK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate measured after 15 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 = 94.8 nM (pChEMBL 7.019999980926514)
Descriptors: MW 285.39, ALogP 2.93, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3C3CCC3)CCC4)n2)ccc1-n1cnc(C)c1
InChIKey: HIZHNHITDDKGGY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 447.57, ALogP 4.86, HBA 9, HBD 1, PSA 82.68, QED 0.45
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccccn4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: OGJFUKNZNPZTGU-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 408.51, ALogP 5.35, HBA 3, HBD 1, PSA 61.88, QED 0.49
Compound (SMILES): Cc1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c12
InChIKey: QPXJKYBERAQULM-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 375.4, ALogP 4.12, HBA 4, HBD 3, PSA 65.63, QED 0.64
Compound (SMILES): CS(=O)(=O)SCCCCCCC(=O)NO
InChIKey: FIBDRAVGKQUGIV-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Irreversible inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide as substrate preincubated with enzyme for 0.5 to 30 mins followed by substrate addition by Michaelis-Menten equation analysis
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 255.36, ALogP 1.14, HBA 5, HBD 2, PSA 83.47, QED 0.29
Compound (SMILES): CCCc1ccc(OCC(=O)N(Cc2nc(-c3cccs3)no2)C(C)C)cc1
InChIKey: SAVRGLAAQOGZME-UHFFFAOYSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome beta 2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 399.52, ALogP 4.57, HBA 6, HBD 0, PSA 68.46, QED 0.53