lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O[C@@H]1CCNC1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BTHKGPGOSQHWIW-KMLKFPRHSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]-yohimbine from human ADRA2A adrenergic receptor overexpressed in rat Chem-1 cells measured after 30 mins by microbeta2 liquid scintillation counting analysis
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 409.53, ALogP 2.38, HBA 5, HBD 3, PSA 77.59, QED 0.66
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCOCCOC(=O)NC34CC5CC(CC(NCC(=O)N6Cc7ccc(F)cc7C6)(C5)C3)C4)cccc12
InChIKey: WFCLJELYXOZXJF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 707.87, ALogP 4.29, HBA 8, HBD 3, PSA 129.31, QED 0.22
Compound (SMILES): CC(=O)c1ccc(N2CCN(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)CC2)nc1
InChIKey: GKUZJQFRDKNPNN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in African green monkey COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 425.53, ALogP 3.47, HBA 6, HBD 1, PSA 82.97, QED 0.68
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4cc5ccccc5o4)n3n2)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: HDKZJMGFRSXWSJ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of eIF4E phosphorylation at ser209 residue in human HeLa cells incubated for 2 hrs by HTRF assay
Measurement: IC50 = 90.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 505.62, ALogP 5.9, HBA 6, HBD 0, PSA 66.88, QED 0.3
Compound (SMILES): O=C(Cn1c(=O)[nH]c2ncccc21)NC[C@H](NC(=O)c1c(F)cc(-c2ccccc2)cc1Cl)C(=O)O
InChIKey: CPLSKPXBSSVARR-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of recombinant human Integrin alphaVbeta5 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.9, ALogP 2.18, HBA 6, HBD 4, PSA 146.18, QED 0.29
Compound (SMILES): Cc1ccccc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCCC1
InChIKey: OZASCPMZYOIXGH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR in presence of ATP
Measurement: IC50 = 39400 nM (pChEMBL 4.409999847412109)
Descriptors: MW 322.41, ALogP 3.9, HBA 5, HBD 1, PSA 51.85, QED 0.8
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4cc5ccccc5s4)n3c2)cc1)N1CCOCC1
InChIKey: KGLJXZUKNYLHMK-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of eIF4E phosphorylation at ser209 residue in human HeLa cells incubated for 2 hrs by HTRF assay
Measurement: IC50 = 24463 nM (pChEMBL 4.610000133514404)
Descriptors: MW 439.54, ALogP 5.36, HBA 5, HBD 0, PSA 46.84, QED 0.38
Compound (SMILES): Cc1cc(C#N)ccc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCCC1
InChIKey: JQCRPRUZPRBXNX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR in presence of ATP
Measurement: IC50 = 51900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 347.42, ALogP 3.77, HBA 6, HBD 1, PSA 75.64, QED 0.78
Compound (SMILES): COCOc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(C)c(C#Cc5ccnc6[nH]ncc56)c4)ccc23)cc1
InChIKey: JOSUWBQNUKVUJH-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Inhibition of N-terminal GST tagged human wild type ROR1 (452 to 753 residues) extracted from Escherichia coli using biotinylated TK-peptide as substrate incubated for 12 hrs by HTRF kinase assay
Measurement: IC50 = 324.6 nM (pChEMBL 6.489999771118164)
Descriptors: MW 541.61, ALogP 6.06, HBA 6, HBD 2, PSA 94.06, QED 0.2
Compound (SMILES): O=C(O[C@H]1CCNC1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BTHKGPGOSQHWIW-MYIZJDFTSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]-yohimbine from human ADRA2A adrenergic receptor overexpressed in rat Chem-1 cells measured after 30 mins by microbeta2 liquid scintillation counting analysis
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 409.53, ALogP 2.38, HBA 5, HBD 3, PSA 77.59, QED 0.66
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1ccc(O)cc1
InChIKey: HDTBYABTJXGAHX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1A (unknown origin) incubated for 1 hrs in presence of [gamma-33P]-ATP by microplate scintillation counter based radiometric protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.42, ALogP 3.32, HBA 6, HBD 2, PSA 97.11, QED 0.5
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)N(C(=O)CNC(=O)c2cccs2)CCCOc2c(Cl)cccc2CN1C#N
InChIKey: IBQXXYZTUWXAPY-QHCPKHFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Dabcyl-Lys-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-Met-Glu-EDAN as substrate measured after 60 mins
Measurement: Ki = 2.29 nM (pChEMBL 8.640000343322754)
Descriptors: MW 566.08, ALogP 3.71, HBA 7, HBD 1, PSA 105.98, QED 0.47
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1
InChIKey: ZNLHQQDRJSHUDJ-JXMROGBWSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His-tagged human HDAC3 (1 to 428 residues)/N-terminal GST tagged human NCOR2 (395 to 489 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 3.12 nM (pChEMBL 8.510000228881836)
Descriptors: MW 338.41, ALogP 2.06, HBA 4, HBD 3, PSA 83.12, QED 0.39
Compound (SMILES): CC[N+]1(CC)CCN(c2ccc(C(=O)Nc3cccc(C)c3)cc2)CC1.[I-]
InChIKey: JTLLUXHWCVWJJT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Partial agonist activity at human alpha7 nAChR expressed as xenopus laevis oocytes assessed as increase in receptor desensitization measured after 120 secs by two-electrode voltage-clamp electrophysiology method
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 352.5, ALogP 3.92, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): COc1cc(-c2nc3c(C(N)=O)cccc3[nH]2)cc(Br)c1OS(=O)(=O)c1ccccc1C
InChIKey: FWZXLBLAODSAKH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hrs in presence of NAD and DNA by ELISA
Measurement: IC50 = 8.48 nM (pChEMBL 8.069999694824219)
Descriptors: MW 516.37, ALogP 4.18, HBA 6, HBD 2, PSA 124.37, QED 0.37
Compound (SMILES): CC(=O)N1CCC(CCn2nc(-c3ccc4[nH]ccc4c3)c3c(N)ncnc32)CC1
InChIKey: MHRWDUFPJHUNHX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in HEK293 cells by manual patch clamp method
Measurement: IC50 = 11680 nM (pChEMBL 4.929999828338623)
Descriptors: MW 403.49, ALogP 3.21, HBA 6, HBD 2, PSA 105.72, QED 0.54
Compound (SMILES): C[C@@H](COCCC(=O)N1CCC(Nc2ncc(C(=O)NO)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: ZOAMWWAZQUCBSQ-LBPRGKRZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length N-terminal GST-tagged human recombinant HDAC6 (1 to 1215 residues) preincubated for 10 mins followed by PARP substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 45.9 nM (pChEMBL 7.340000152587891)
Descriptors: MW 528.49, ALogP 1.01, HBA 10, HBD 5, PSA 174.46, QED 0.17
Compound (SMILES): CC(Nc1ncnc(N)c1C#N)c1cnn(Cc2ccccc2)c(=O)c1C1CCCC1
InChIKey: YFTKJBZLQYMRLA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 3.37, HBA 8, HBD 2, PSA 122.51, QED 0.63
Compound (SMILES): CC(c1cnn(Cc2ccccc2)c(=O)c1C1CCCC1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIKey: DRNLTPZVKYHLED-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 508.59, ALogP 4.05, HBA 10, HBD 2, PSA 137.63, QED 0.35
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cccs1)C(C)(C)C)N(C#N)Cc1cccc(Cl)c1F
InChIKey: KTAAIKREGSDHNS-WIOPSUGQSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using Z-Arg-Arg-pNA as substrate incubated for 60 mins
Measurement: Ki = 71.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 584.12, ALogP 4.77, HBA 6, HBD 2, PSA 105.54, QED 0.2
Compound (SMILES): CC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OCC(O)CNCc3ccc(Cl)cc3)cc12
InChIKey: RVFUPXKGQCCPLY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by Scintillation Proximity Assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 477, ALogP 5.63, HBA 5, HBD 2, PSA 63.49, QED 0.31
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ccc(-c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cn1
InChIKey: JZUSRQXPNDSYKD-SORWWPGSSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wildtype IDH1 (unknown origin) using DL-isocitrate as substrate incubated for 60 mins in presence of NADP by fluorescence microplate reader
Measurement: IC50 = 13960 nM (pChEMBL 4.860000133514404)
Descriptors: MW 553.6, ALogP 5.44, HBA 8, HBD 2, PSA 122.23, QED 0.26
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(C(=O)NC)cc1
InChIKey: FNBOHSKEIPKUEC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells expressing NF-kappaB/AP-1 inducible SEAP assessed as increase in SEAP activity incubated for 24 hrs by QUANTI-Blue assay
Measurement: EC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 387.49, ALogP 3.92, HBA 5, HBD 2, PSA 85.83, QED 0.53
Compound (SMILES): C[C@@H](Nc1nc(N)nc(N)c1C#N)c1cn(-c2cccnc2)c2cc(Cl)cnc12
InChIKey: VJANIOXYVBRDKG-SNVBAGLBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 2361 nM (pChEMBL 5.630000114440918)
Descriptors: MW 405.85, ALogP 3.07, HBA 9, HBD 3, PSA 144.35, QED 0.47
Compound (SMILES): N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)c3ccc(N4CCC(Cc5ccc(NC6CN(CCCF)C6)cc5)CC4)nn3)CC2)cc1Cl
InChIKey: YYSOVURNYFNXBO-OZIXAUCHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity to GST/His-tagged recombinant rat androgen receptor (606 to 902 residues) ligand binding domain expressed in baculovirus expression system assessed as dissociation constant by Biolayer interferometric analysis
Measurement: Kd = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 660.24, ALogP 6.04, HBA 8, HBD 2, PSA 106.41, QED 0.24
Compound (SMILES): CCc1cc(C#N)ncc1N(C)c1cc(Nc2cc(N)ncn2)c2ncn(C)c2n1
InChIKey: GGWHPICSCBXWON-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged recombinant human JAK2 (808 to 1132 residues) expressed in insect cells using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by plate reader assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 400.45, ALogP 2.68, HBA 10, HBD 2, PSA 134.46, QED 0.52
Compound (SMILES): COc1cc2ncnc(N3CCN(Cc4ccc(Cl)cc4)CC3)c2cc1OC
InChIKey: OCAZWKJIRZTXCJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 measured after 2 hrs by FRET assay
Measurement: IC50 = 1652 nM (pChEMBL 5.78000020980835)
Descriptors: MW 398.89, ALogP 3.62, HBA 6, HBD 0, PSA 50.72, QED 0.65
Compound (SMILES): CC(C)NC(=O)c1cnc2nc1Nc1ccc(N)c(c1)OC/C=C/CCCN2
InChIKey: PFBFUNWWEQQNQB-GQCTYLIASA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by MCE assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 382.47, ALogP 3.08, HBA 7, HBD 4, PSA 114.19, QED 0.47
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4cc5ccccc5o4)n3n2)cc1)N1CCOCC1
InChIKey: GLKYGVDXWJUOFW-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of eIF4E phosphorylation at ser209 residue in human HeLa cells incubated for 2 hrs by HTRF assay
Measurement: IC50 = 269.4 nM (pChEMBL 6.570000171661377)
Descriptors: MW 424.46, ALogP 4.28, HBA 6, HBD 0, PSA 72.87, QED 0.43
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)N[C@@H](C)CO)n(C)n3)n2)c1
InChIKey: RDZUOEOCBZLODC-AWEZNQCLSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.45, ALogP 2.35, HBA 7, HBD 3, PSA 104.96, QED 0.61
Compound (SMILES): CN(C)c1cccc(-c2c(-c3cnn(C)c3)oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c23)c1
InChIKey: XBBFRFFVOXSJOR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) expressed in mouse BaF3 cells co-expressing TMEM assessed as inhibition of MER-driven cell proliferation incubated for 72 hrs by MTS assay
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 641.66, ALogP 6.69, HBA 10, HBD 1, PSA 120.31, QED 0.19
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: SLZBUXNRNSHGMP-AFYYEHOASA-N
Target: Methylcytosine dioxygenase TET3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43151
Assay: Inhibition of recombinant human TET3 catalytic domain (E824 to I1795 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 1871.11
Compound (SMILES): Nc1cccc(-c2c(-c3ccsc3)oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c23)c1
InChIKey: LJTUUVXTQQTMTB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) expressed in mouse BaF3 cells co-expressing TMEM assessed as inhibition of MER-driven cell proliferation incubated for 72 hrs by MTS assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 615.65, ALogP 7.54, HBA 9, HBD 2, PSA 125.27, QED 0.18
Compound (SMILES): O=C(Cn1c(=O)[nH]c2ncccc21)NC[C@H](NC(=O)c1c(F)cccc1Cl)C(=O)O
InChIKey: BWOKYFQNZCEABS-NSHDSACASA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of recombinant human Integrin alphaVbeta5 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.8, ALogP 0.52, HBA 6, HBD 4, PSA 146.18, QED 0.43
Compound (SMILES): COc1cc(Nc2nccc(-c3cc(C(=O)N[C@@H](C)CN4CCC4)n(C)n3)n2)cc(OC)c1
InChIKey: YLCFOHVAOBLAIK-HNNXBMFYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Mus musculus
UniProt: P48025
Assay: Inhibition of SYK in IL-3 stimulated mouse BaF3-TEL/SYK cells
Measurement: IC50 = 7827 nM (pChEMBL 5.110000133514404)
Descriptors: MW 451.53, ALogP 2.46, HBA 9, HBD 2, PSA 106.43, QED 0.51
Compound (SMILES): COc1cc2ncnc(N3CCN(c4ccccn4)CC3)c2cc1OC
InChIKey: RYILJMSXZIONRM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 measured after 2 hrs by FRET assay
Measurement: IC50 = 1561 nM (pChEMBL 5.809999942779541)
Descriptors: MW 351.41, ALogP 2.37, HBA 7, HBD 0, PSA 63.61, QED 0.71
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN(c2ncc(-c3cnn(CCCCCC(=O)NO)c3)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: CALBKXVDMKLECC-IBGZPJMESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length N-terminal GST-tagged human recombinant HDAC6 (1 to 1215 residues) preincubated for 10 mins followed by PARP substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 650.66, ALogP 2.06, HBA 12, HBD 4, PSA 183.49, QED 0.11
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1ccc(Cl)cc1
InChIKey: CSKNRMPMCKDQJQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1A (unknown origin) incubated for 1 hrs in presence of [gamma-33P]-ATP by microplate scintillation counter based radiometric protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.87, ALogP 4.26, HBA 5, HBD 1, PSA 76.88, QED 0.53
Compound (SMILES): Cc1cc(C#N)ncc1Oc1cc(Nc2ccc(N3C[C@@H](C)N(C)[C@@H](C)C3)nn2)c2ncn(C)c2n1
InChIKey: ZLZPLFCWNAIVRT-CALCHBBNSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged recombinant human JAK2 (808 to 1132 residues) expressed in insect cells using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by plate reader assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 484.57, ALogP 3.4, HBA 11, HBD 1, PSA 120.91, QED 0.45
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(/C=C/C(=O)NCCN)cc3)nc3ccccc3c2[nH]1
InChIKey: HEJDRQIAACHPPK-DTQAZKPQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 10 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 470.62, ALogP 5.63, HBA 5, HBD 4, PSA 108.72, QED 0.21
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCC(OC)CC2)c(C)c1
InChIKey: CFPHWHZWCRBOCH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR in presence of ATP
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 396.49, ALogP 3.93, HBA 7, HBD 1, PSA 70.31, QED 0.71
Compound (SMILES): COc1ccc(N2CCN(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)CC2)nc1
InChIKey: YYAPRFMWCWZIGH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in African green monkey COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.52, ALogP 3.27, HBA 6, HBD 1, PSA 75.13, QED 0.75
Compound (SMILES): CC[N+]1(CC)CCN(c2ccc(-c3ncco3)cc2)CC1.[I-]
InChIKey: GTEHGBJECQLMNQ-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Partial agonist activity at human alpha7 nAChR expressed as xenopus laevis oocytes assessed as increase in receptor desensitization measured after 120 secs by two-electrode voltage-clamp electrophysiology method
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 286.4, ALogP 3.02, HBA 3, HBD 0, PSA 29.27, QED 0.81
Compound (SMILES): C=CC(=O)N1CC[C@H](n2cc(-c3ncnc4cc(OC)c(OC)cc34)c(-c3cccc(OC)c3)n2)C1
InChIKey: GLXWISPNCBRJLS-SFHVURJKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) phosphorylation transfected in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 485.54, ALogP 4.15, HBA 8, HBD 0, PSA 91.6, QED 0.36
Compound (SMILES): CN(C(=O)CCc1ccco1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: WDMOCZYSSHJQAY-JIMVDJGHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 7.32 nM (pChEMBL 8.130000114440918)
Descriptors: MW 478.59, ALogP 3.01, HBA 6, HBD 2, PSA 86.38, QED 0.66
Compound (SMILES): Cn1cc(-c2oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c3c2-c2ccc(N)cc2)cn1
InChIKey: XJVOXPBGMZCIJM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) expressed in mouse BaF3 cells co-expressing TMEM assessed as inhibition of MER-driven cell proliferation incubated for 72 hrs by MTS assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 613.61, ALogP 6.21, HBA 10, HBD 2, PSA 143.09, QED 0.2
Compound (SMILES): COc1cc2ncnc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2cc1OC
InChIKey: KYOHNWYBLFAJGG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 measured after 2 hrs by FRET assay
Measurement: IC50 = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 395.42, ALogP 2.88, HBA 8, HBD 0, PSA 93.86, QED 0.48
Compound (SMILES): O=C(c1ccccc1Cl)c1cccn1Cc1cccc(O)c1
InChIKey: FXFPKHYMEYTHQI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.77, ALogP 4.13, HBA 3, HBD 1, PSA 42.23, QED 0.74
Compound (SMILES): CC(c1cnn(Cc2ccccc2)c(=O)c1-c1ccccc1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: QCAHZLSFHRMPBC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 533.57, ALogP 4.8, HBA 9, HBD 2, PSA 124.74, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\NC(=O)/C(=C\c3ccccc3)S2)cc1
InChIKey: DNOTZRLHOVNCJM-GXDHUFHOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 90.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 359.43, ALogP 2.23, HBA 5, HBD 2, PSA 101.62, QED 0.82
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCN)cc3)nc3ccccc3c2s1
InChIKey: FHVOZHGYJFJQCI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 10 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 526.79, ALogP 9.31, HBA 5, HBD 2, PSA 63.83, QED 0.13
Compound (SMILES): CCCCC#Cc1nc2c(N)nc(-c3cccs3)nc2n1[C@@H]1OC[C@@H](O)[C@H]1O
InChIKey: GPMMUPOGOQQHSE-PRIMNGNOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand I-AB-MECA from human adenosine A3 receptor expressed in CHO cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 399.48, ALogP 1.93, HBA 9, HBD 3, PSA 119.31, QED 0.45
Compound (SMILES): Cc1ccc(CN2CCCCC2)cc1-c1noc(C)c1-c1ccc2c(c1)OCC(=O)N2
InChIKey: GCVYFXYBQCKHCH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Binding affinity to human NSD3 PWWP1 domain (263 to 398 residues) expressed in Escherichia coli Bl21 (DE3) gold cells assessed as dissociation constant measured upto 180 secs by SPR analysis
Measurement: Kd = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.51, ALogP 4.94, HBA 5, HBD 1, PSA 67.6, QED 0.65
Compound (SMILES): O=C(OC1CCCC1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: LIXQWZYCKUAUNY-AZNLDMJXSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]-yohimbine from human ADRA2A adrenergic receptor overexpressed in rat Chem-1 cells measured after 30 mins by microbeta2 liquid scintillation counting analysis
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 408.54, ALogP 3.96, HBA 4, HBD 2, PSA 65.56, QED 0.74
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC1(C)CCC1
InChIKey: LYUYYIGCZIZIGF-UNBDJWOASA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6R6I7
Assay: Agonist activity at mouse RXFP1 expressed in CHO-K1 cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 544.66, ALogP 4.7, HBA 5, HBD 3, PSA 113.96, QED 0.42
Compound (SMILES): CC(c1cccs1)n1cnc2sc3c(c2c1=O)CCNC3
InChIKey: BDTKPPVRRBCBEE-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 by whole cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.44, ALogP 2.77, HBA 6, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): Clc1ccccc1CN1CCC(Nc2c(-c3cn[nH]c3)cnc3[nH]ccc23)CC1
InChIKey: MBWYNWFRYBXJBJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.92, ALogP 4.68, HBA 4, HBD 3, PSA 72.63, QED 0.45
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(-n5cncn5)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
InChIKey: CMAZTHQZULDROS-ZCJNRZIHSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using ARO substrate/NADP+ mixture by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1125.31
Compound (SMILES): CCOc1cccc2cc(/C(C)=N/Nc3nc(-c4ccc(C)cc4)cs3)c(=O)oc12
InChIKey: NWWZQJHHKFBMCI-MFKUBSTISA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 6 hrs by phenol red staining based stopped flow CO2 hydrase assay
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 419.51, ALogP 5.46, HBA 7, HBD 1, PSA 76.72, QED 0.26
Compound (SMILES): CC(=O)OCCCCn1cccc1C(=O)NCc1ccccc1
InChIKey: JDVCOXZZGSHIQE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.39, ALogP 2.76, HBA 4, HBD 1, PSA 60.33, QED 0.6
Compound (SMILES): Cl.O=C(CCc1ccco1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: MNPXBUYCRCAADV-DCDZALELSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 799.9 nM (pChEMBL 6.099999904632568)
Descriptors: MW 448.56, ALogP 2.96, HBA 5, HBD 2, PSA 74.94, QED 0.71
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3ccncc3[nH]2)cc1
InChIKey: VCLVJEOEQLBTEN-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His-tagged human HDAC3 (1 to 428 residues)/N-terminal GST tagged human NCOR2 (395 to 489 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 2.42 nM (pChEMBL 8.619999885559082)
Descriptors: MW 351.41, ALogP 2.14, HBA 4, HBD 4, PSA 98.91, QED 0.39
Compound (SMILES): CCN1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2CC1
InChIKey: CVWLNWLJBZNMAZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Binding affinity to human PTPN2 assessed as dissociation constant measured upto 300 secs by SPR analysis
Measurement: Kd = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 343.38, ALogP 0.13, HBA 5, HBD 2, PSA 89.95, QED 0.8
Compound (SMILES): COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(C3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)cc1OC
InChIKey: VIPUMHCNKQTWEI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human Hepatocyte using Luciferin-IPA as substrate
Measurement: IC50 = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 661.71, ALogP 6.42, HBA 9, HBD 2, PSA 128.57, QED 0.18
Compound (SMILES): CCOCC1(COCC)CCC(c2n[nH]cc2CN(C)CCNC)CC1
InChIKey: SPEGERVLTUWZPA-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of N-terminal GST-tagged human PRMT3 (2 to end residues) expressed in Escherichia coli using SAM and Histone (1 to 21 residues) as substrate preincubated for 60 mins followed by substrate addition and measured after 40 mins by Topcount reader based analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 366.55, ALogP 2.78, HBA 5, HBD 2, PSA 62.41, QED 0.6
Compound (SMILES): C=CC(=O)Nc1ccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4c(C)cccc4NC(=O)C=C)nc32)cc1
InChIKey: OFJRNMLTWRKNGP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 (458 to 768 residues) using preincubated for 30 mins followed by ATP plus poly (4:1 glu, tyr) addition and measured after 30 mins by ADP-Glo reagent based plate reader analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 619.68, ALogP 5.94, HBA 8, HBD 3, PSA 138.02, QED 0.18
Compound (SMILES): COc1ccc2[nH]cc(C(=O)NCCC3CCN(Cc4ccccc4)CC3)c2c1
InChIKey: VMYVVCYJUSYWIJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 incubated for 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.52, ALogP 4.21, HBA 3, HBD 2, PSA 57.36, QED 0.63
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)NCCN4CCCCC4)n(C)n3)n2)c1
InChIKey: ZJQVUAXWKIGORE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.56, ALogP 3.45, HBA 7, HBD 2, PSA 87.97, QED 0.59
Compound (SMILES): CC(=O)N[C@H]1Cc2ccc(cc2)OCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: AIAPZNJOJFJSQR-GZXHTMMISA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of C-terminal 10-His tagged human recombinant HGFA (Gln36 to Ser655 residues) using Boc-QLR-AMC as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 793.95, ALogP 3.23, HBA 9, HBD 8, PSA 233.28, QED 0.04
Compound (SMILES): CC(C)Oc1nc2nc(C34COC(C)(C3)C4)cn2cc1C(=O)Nc1cccn(C2CC2)c1=O
InChIKey: JJZLDWBCAMPSMG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 449.51, ALogP 3.09, HBA 8, HBD 1, PSA 99.75, QED 0.62
Compound (SMILES): Cl.O=C(CN1CCC(Cc2ccccc2)CC1)NCC1(Nc2cccc3ccccc23)CCN(Cc2ccccc2)CC1
InChIKey: GQBLHGZROHWTLF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DADLE from monoclonal DOR (unknown origin) expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 560.79, ALogP 6.36, HBA 4, HBD 2, PSA 47.61, QED 0.24
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: DJSFYNINGIMKAG-CMRLFRNZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to DOR (unknown origin) assessed as dissociation constant
Measurement: Kd = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 476.57, ALogP 3.09, HBA 6, HBD 2, PSA 86.38, QED 0.65
Compound (SMILES): CC(C)(C(=O)O)c1cccc(CCCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1
InChIKey: BYVCPRNKSUKZPA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG in HEK293 cells measured after 5 mins by patch-clamp assay
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 515.1, ALogP 6.73, HBA 3, HBD 1, PSA 53.43, QED 0.4
Compound (SMILES): N#CN1CC[C@@H](C(=O)Nc2nc3c(s2)CN(C(=O)c2cc(-n4ccnn4)ccc2F)CC3)C1
InChIKey: VLGBFCNSBOLUFH-CYBMUJFWSA-N
Target: Parkinson disease protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99497
Assay: Binding affinity to human PARK7 in GST recombinant human protein using Fluorescence Polarization assay (PARK7)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 466.5, ALogP 1.8, HBA 9, HBD 1, PSA 120.04, QED 0.58
Compound (SMILES): CC(=O)Oc1ccc(Cn2cccc2C(=O)c2ccccc2Cl)cc1
InChIKey: CPCMBXQFSGNTLC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.81, ALogP 4.35, HBA 4, HBD 0, PSA 48.3, QED 0.39
Compound (SMILES): COc1ccccc1/C=C1\CC(=O)N(CCCCCCC(=O)NO)C1=O
InChIKey: FKCQAJYTZWXNQB-NTCAYCPXSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 incubated for 10 mins followed by fluorogenic substrate addition by fluorescence based analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 360.41, ALogP 2.29, HBA 5, HBD 2, PSA 95.94, QED 0.23
Compound (SMILES): N#Cc1ccccc1CN1CCC(Nc2c(-c3cn[nH]c3)cnc3[nH]ccc23)CC1
InChIKey: BGKOWTMJBZMFDL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.49, ALogP 3.9, HBA 5, HBD 3, PSA 96.42, QED 0.47
Compound (SMILES): Cc1ncsc1-c1ccc(CNC[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCOCC(=O)Nc2ccc(C(=O)Nc3ccccc3N)cc2)C(C)(C)C)cc1
InChIKey: SOSNRCCDAFVEIX-COCJHVOVSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 840.1, ALogP 6.92, HBA 10, HBD 6, PSA 188.01, QED 0.04
Compound (SMILES): N#Cc1ccc2cc1OC/C=C\CNc1ncc(C(=O)NCC3CCNCC3)c(n1)N2
InChIKey: YAZSNKSWSKBJCZ-UPHRSURJSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by MCE assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 419.49, ALogP 2.18, HBA 8, HBD 4, PSA 123.99, QED 0.56
Compound (SMILES): CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(F)(F)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: JEUKLAIKOIDTEB-WBCKFURZSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 G101V mutant (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 896.07, ALogP 10.33, HBA 10, HBD 3, PSA 162.8, QED 0.08
Compound (SMILES): N#Cc1ccc2cc1OC/C=C\CNc1ncc(C(=O)N3CCNCC3)c(n1)N2
InChIKey: CRADLFNNKOZYJZ-UPHRSURJSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by MCE assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 391.44, ALogP 1.5, HBA 8, HBD 3, PSA 115.2, QED 0.63
Compound (SMILES): CC(C)NC(=O)c1cnc2nc1Nc1ccc(N)c(c1)OC/C=C\CN2
InChIKey: OUOIQYPGNJQHIR-ARJAWSKDSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by MCE assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 354.41, ALogP 2.3, HBA 7, HBD 4, PSA 114.19, QED 0.48
Compound (SMILES): Cn1c(C2CCCCC2)nc2c(Nc3ccc(Cl)c(Cl)c3)nc3ccccc3c21
InChIKey: QPHSZNLRKICWFL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 10 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 425.36, ALogP 7.22, HBA 4, HBD 1, PSA 42.74, QED 0.38
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OCCCCNCc1c(OC)cc(OCc2cccc(-c3ccccc3)c2C)cc1OC
InChIKey: UNVKVCJYTQIHSW-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to recombinant human PD-L1 expressed in HEK293 cells by SPR analysis
Measurement: Kd = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 737.27, ALogP 9.69, HBA 9, HBD 2, PSA 95.99, QED 0.09
Compound (SMILES): Cn1cc2c(Cl)c(-c3c[nH]c4nc(N5[C@@H]6CC[C@H]5C[C@@H](N)C6)cnc34)ccc2n1
InChIKey: XRNTZAQBJAFMBB-CLLJXQQHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Biochemical Assay: SHP2 activity was monitored by measuring the conversion of the surrogate substrate 6,8-difluoromethylumbelliferyl phosphate (DiFMUP) to the fluorescent product, 6,8-difluoromethylumbelliferone (DiFMU).SHP2 was pre-incubated with test compounds and the activating peptide pIRS1 (H2N-LN(pY)IDLDLV-(PEG)8-LST(pY)ASINFQK-amide) for 30 min, prior to addition of the 6,8-difluoromethylumbelliferyl phosphate (DiFMUP), (Thermo Fisher D6567). Final assay concentrations were 10 μM SHP2, 0.25 μM pIRS1 peptide, 50 μM DiFMUP, 25 mM Bis-Tris propane, pH 7.0, 150 mM NaCl, 0.05% (v/v) Tween-20, 0.5 mM TCEP and 5% (v/v) DMSO. Rates of reaction were then measured over 30 min by monitoring fluorescence on a BMG Pherastar reader at excitation 360 nm/emission 450 nm. IC50 values were calculated from the normalized dose-response plots using four parameter logistic curve fit.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 407.91, ALogP 3.62, HBA 6, HBD 2, PSA 88.65, QED 0.53
Compound (SMILES): O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc4[nH]ncc4n3)CC2)C1=O)NCC(F)(F)F
InChIKey: HLORIUQAGCRNIE-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: In Vitro Binding Assay for DDR1: This assay is based on the intracellular domain of the DDR1 protein which contains the kinase active site. The recombinant protein additionally carries a GST-tag that can be recognized by an Eu-labeled anti-GST antibody. A tracer compound binding to the active site is labeled with a dye so that a FRET donor acceptor pair can be formed. Excitation energy absorbed by the Europium complex (350 nm flash light or pulsed laser) is transferred to a suitable fluorescent dye, if it is in close proximity. Compounds binding competitively with the tracer molecule will displace the bound tracer molecules and reduce the FRET signal in a dose dependent manner. Due to the long lifetime of the Eu excited state, the emission of the donor and the acceptor can be measured in time-gated mode such that most of the intrinsic fluorescence contributions have already decayed. This results in high sensitivity, excellent reproducibility and high data quality. This sensitive detection method enables protein concentrations below 20 nM.Protein, tracer and labeled antibody were obtained from commercial sources. The assay was performed in 384 low volume microtiter-plates with a final volume of 15 μl. Dose response curves were generated from 16 compound dilutions in DMSO as solvent compound dilutions, a solution containing protein and labeled antibody, and a solution containing the tracer which is added in the last step. The fluorescence of donor and acceptor were then measured after one hour incubation at room temperature. Every assay run was quality-controlled with dose response curves for two reference compounds.
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 515.5, ALogP 1.92, HBA 6, HBD 2, PSA 114.53, QED 0.54
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(OC)c1CN1CC[C@H](N2CCN(C(=O)c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)C(F)(F)C1
InChIKey: SAAOLRQYVVPXIV-OQGPVULJSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 738.81, ALogP 3.71, HBA 10, HBD 2, PSA 125.45, QED 0.32
Compound (SMILES): CC(=O)N[C@H]1Cc2cn(nn2)CCCC[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: DQKGGUJIFZQGEB-NDBXHCKUSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of C-terminal 10-His tagged human recombinant HGFA (Gln36 to Ser655 residues) using Boc-QLR-AMC as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 695.85, ALogP 0.77, HBA 11, HBD 7, PSA 238.97, QED 0.06
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1/N=N/c1ccccc1F
InChIKey: KOVMNYOKQJCSAR-QNEJGDQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) preincubated for 30 sec under shaking condition followed by 15 mins incubation at 25 degreeC and measured after 60 mins of substrate addition (compound prepared under dark condition) by ADP-Glo reagent based assay
Measurement: IC50 = 4.26 nM (pChEMBL 8.369999885559082)
Descriptors: MW 473.51, ALogP 6.12, HBA 8, HBD 0, PSA 91.08, QED 0.31
Compound (SMILES): Cc1cc(NS(=O)(=O)Cc2ccccc2)ccc1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIKey: HWDCRORLDSSJAU-QHCPKHFHSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of His-tagged IRE1alpha (G547 to L977 residues) (unknown origin) expressed in Sf9 cells preincubated with anti-His Europium labeled antibody for 1 hr prior to compound addition followed by tracer 236 addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 530.65, ALogP 4.75, HBA 8, HBD 3, PSA 118.13, QED 0.28
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3c3cccc(Cl)c3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: FANAMKFOPOODAH-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Bcl-2/Bcl-X Fluorescence Polarization Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-xl protein with its ligand in an assay based on fluorescence polarization methodology. Recombinant human 2.7 nM Bcl-2/1.3 nM Bcl-xl protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 1 μM for Bcl-2 assay, and 10 μM or 1 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 ml potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK (FITC)INR-amide (1 nM for Bcl-2, 0.82 nM for Bcl-xl) was added to plate and further incubated at room temperature for 0.5 h. The FP signals (485 nm-520 nm-520 nm) were read on BMG PHERAstar FS or BMG PHERAstar FSX instalment. The inhibition percentage of Bcl-2/Bcl-xl interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the FP signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software.
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 807.33, ALogP 8.88, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)NCCO)n(C)n3)n2)c1
InChIKey: KDLATNDSHCULBL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.43, ALogP 1.96, HBA 7, HBD 3, PSA 104.96, QED 0.62