lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(N)=O
InChIKey: BEWRVZZHISITDQ-LSDHHAIUSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) using R-AMC as substrate
Measurement: IC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 326.38, ALogP 2.32, HBA 3, HBD 3, PSA 106.41, QED 0.61
Compound (SMILES): CC(=O)Nc1cccc(CNc2nc(OC3CCN(C)CC3)nc3c(C(C)C)cnn23)c1
InChIKey: LTEOAXVFLCXKFR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 4427.5 nM (pChEMBL 5.349999904632568)
Descriptors: MW 437.55, ALogP 3.29, HBA 8, HBD 2, PSA 96.68, QED 0.59
Compound (SMILES): N.N.O=[P@]1(S)OC[C@H]2O[C@@H]3[C@H](F)[C@@H]2O[P@](=O)(S)OC[C@H]2O[C@H]([C@H](F)[C@@H]2O1)n1cnc2c(ncnc21)NC/C=C/CNc1ncnc2c1ncn23
InChIKey: HGYDKGHNNZBHIY-VOVGHYLJSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human wild type STING expressed in human THP-1 cells assessed increase in IRF3 phosphorylation incubated for 6 hrs by Western blot analysis
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 746.61, ALogP 3.42, HBA 18, HBD 4, PSA 200.78, QED 0.12
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNCCNC(=O)c1ccc(-c2c[nH]c(=O)[nH]c2=O)nn1
InChIKey: JQGDYXUEGGELJY-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 (unknown origin) preincubated for 15 mins followed by AMP addition measured after 60 mins by colorimetry
Measurement: IC50 = 2692 nM (pChEMBL 5.570000171661377)
Descriptors: MW 563.62, ALogP 3.09, HBA 8, HBD 4, PSA 154.75, QED 0.19
Compound (SMILES): N#Cc1cccc(NC(=O)Cn2nc(-c3ccccc3)c(-c3ccccc3)nc2=O)c1
InChIKey: LEZLPUSBDAMTMG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition by DTNB based Ellman's colorimetric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.43, ALogP 3.48, HBA 6, HBD 1, PSA 100.67, QED 0.55
Compound (SMILES): CC(=O)Nc1ccccc1CNc1nc(OC2CCN(C)CC2)nc2c(C(C)C)cnn12
InChIKey: UMCVHHHRVMNEFN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 23678 nM (pChEMBL 4.630000114440918)
Descriptors: MW 437.55, ALogP 3.29, HBA 8, HBD 2, PSA 96.68, QED 0.59
Compound (SMILES): CC[C@@H](CO)Nc1cc(NCc2ccc(NC(C)=O)cc2)n2ncc(C(C)C)c2n1
InChIKey: HLSOKPIRBWPIEF-KRWDZBQOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 402.6 nM (pChEMBL 6.389999866485596)
Descriptors: MW 410.52, ALogP 3.61, HBA 7, HBD 4, PSA 103.58, QED 0.43
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2)c1)N1CC=C(c2ncnc3[nH]cc(C4CC4)c23)CC1
InChIKey: WGRXXFWDYWJRFN-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 435.53, ALogP 5.82, HBA 3, HBD 2, PSA 73.91, QED 0.42
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)c1cccc(OCc2cccnc2)c1
InChIKey: ZHMVDPCZGLISFO-HXUWFJFHSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 410.86, ALogP 3.74, HBA 4, HBD 2, PSA 88.52, QED 0.59
Compound (SMILES): Cc1noc(C)c1-c1oc2ncnc(Oc3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3)c2c1-c1cccc(N)c1
InChIKey: ONSDDNVWDBZUJU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 = 175.2 nM (pChEMBL 6.760000228881836)
Descriptors: MW 628.62, ALogP 7.08, HBA 10, HBD 2, PSA 151.3, QED 0.18
Compound (SMILES): CN(C)Cc1ccc(-c2c(-c3cnn(C)c3)oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c23)cc1
InChIKey: PWNYLFPOEAFAPH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 655.69, ALogP 6.69, HBA 10, HBD 1, PSA 120.31, QED 0.18
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(OCc2cccnc2)cc1
InChIKey: HBMNZKVNAIGIJX-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 376.41, ALogP 3.09, HBA 4, HBD 2, PSA 88.52, QED 0.63
Compound (SMILES): CC(c1cnn(C(C)(C)C)c(=O)c1-c1ccccc1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: JEUYMDDQIUARMV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma 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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 499.55, ALogP 4.51, HBA 9, HBD 2, PSA 124.74, QED 0.37
Compound (SMILES): C=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cccc(/C=C/c4cc5n(n4)CCOC5)c3)n2)C1
InChIKey: AEELJIKVLDJGFM-NPJCXYKHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) phosphorylation transfected in human NCI-H2073 cells incubated for 2 hrs by HTRF assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 492.58, ALogP 4.47, HBA 7, HBD 0, PSA 78.07, QED 0.37
Compound (SMILES): COc1ccc(/C=C2/S/C(=N/c3ccc(S(N)(=O)=O)cc3)NC2=O)cc1
InChIKey: MADYFWLZXYMNQZ-XNTDXEJSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 2612 nM (pChEMBL 5.579999923706055)
Descriptors: MW 389.46, ALogP 2.23, HBA 6, HBD 2, PSA 110.85, QED 0.78
Compound (SMILES): COc1cc2c(cc1Nc1ncc3c(N)cc(=O)n(Cc4ccccc4Cl)c3n1)CN(C)CC2
InChIKey: SGFXZACBHDFTEZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal nanoluc-fused HPK1 (unknown origin) expressed in HEK293T cells preincubated for 2 hrs in presence of cell permeable fluorescent probe 5 followed by substrate addition and measured after 5 mins by Nano-BRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 476.97, ALogP 3.82, HBA 8, HBD 2, PSA 98.3, QED 0.45
Compound (SMILES): CC(=O)N1CCC(C(=O)Nc2ccc(CNc3nc(NC4CCOCC4)nc4c(C(C)C)cnn34)cc2)CC1
InChIKey: XFOONFRMTLLSTQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 187.6 nM (pChEMBL 6.730000019073486)
Descriptors: MW 534.67, ALogP 3.65, HBA 9, HBD 3, PSA 125.78, QED 0.4
Compound (SMILES): C=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cc(OCc4ccc5c(c4)CN(C)C5=O)ccc3F)n2)C1
InChIKey: OEOCKHFVALTDJZ-QHCPKHFHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) phosphorylation transfected in human NCI-H2073 cells incubated for 2 hrs by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 537.6, ALogP 4.88, HBA 6, HBD 0, PSA 80.56, QED 0.31
Compound (SMILES): O=C(OC[C@H]1CCN1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: FRPSIASNKOJOII-KMLKFPRHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A adrenergic receptor overexpressed in rat Chem-1 cells assessed as inhibition of epinephrine induced calcium flux preincubated for 30 mins followed by incubation under dark condition for 15 mins and further incubated with epinephrine for 15 mins by Fluo-8-AM dye based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.53, ALogP 2.38, HBA 5, HBD 3, PSA 77.59, QED 0.68
Compound (SMILES): CSCC[C@H](NC(C)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: JLERILKSRYWQAE-QPXUXIHVSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 526.66, ALogP 1.09, HBA 6, HBD 4, PSA 141.83, QED 0.35
Compound (SMILES): Cc1c(Cl)cccc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCCC1
InChIKey: NSVVAOFXCGGNPB-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 PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 356.86, ALogP 4.56, HBA 5, HBD 1, PSA 51.85, QED 0.75
Compound (SMILES): O=C(NCCCOc1cccc([C@](O)(C(=O)O[C@@H]2CCN(Cc3ccccc3)C2)c2ccccc2)c1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIKey: MVHSLDBDBCMMLB-PALZRKOSSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as inhibition constant incubated for 1 hrs by Microbeta scintillation counter
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 796.92, ALogP 5.31, HBA 10, HBD 6, PSA 173.45, QED 0.05
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)c2c[nH]nn2)CN1C(=O)c1cnoc1C1CC1)C(=O)Nc1c[nH]nn1
InChIKey: JXZCTFJLEZQTRJ-AYBZRNKSSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Displacement of [177Lu]LU-PSMA-617 from human recombinant PSMA assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 596.61, ALogP -0.77, HBA 11, HBD 6, PSA 245.88, QED 0.13
Compound (SMILES): Cc1cc(Cl)ccc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCCC1
InChIKey: QXDJAGKQYJREHU-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 PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 356.86, ALogP 4.56, HBA 5, HBD 1, PSA 51.85, QED 0.75
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2cccc(Cl)c2)n(C)c1=O
InChIKey: INYQOLJCRBPWGX-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 462.94, ALogP 3.27, HBA 7, HBD 2, PSA 89.64, QED 0.41
Compound (SMILES): CC(C)c1ccc([C@](O)(c2cccc(-c3noc(C(C)(O)C(F)(F)F)n3)c2)C2(C)CN(C)C2)cc1
InChIKey: UCFSRVSSTHWFNE-BBMPLOMVSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at CCR6 in human whole blood assessed as inhibition of CCL20-stimulated receptor internalization in lymphocytes incubated for 30 mins by flow cytometry
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 489.54, ALogP 4.82, HBA 6, HBD 2, PSA 82.62, QED 0.52
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)n2ccc3cc(Br)cnc32)cc1
InChIKey: HUMCQFQTVIIPAW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) by ELISA
Measurement: IC50 = 1.42 nM (pChEMBL 8.850000381469727)
Descriptors: MW 370.21, ALogP 3.61, HBA 4, HBD 1, PSA 63.99, QED 0.72
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2cccc(Br)c2)n(C)c1=O
InChIKey: ZTLIULOWYAVISU-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 507.39, ALogP 3.38, HBA 7, HBD 2, PSA 89.64, QED 0.37
Compound (SMILES): O=C(N[C@@H](c1ccccc1)c1cccc(OCc2cccc(C(=O)NCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)c2)c1)O[C@H]1CN2CCC1CC2
InChIKey: AOWQUSXFAHEKKS-IIGFPRLYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as inhibition constant incubated for 1 hrs by Microbeta scintillation counter
Measurement: Ki = 0.01259 nM (pChEMBL 10.899999618530273)
Descriptors: MW 759.9, ALogP 5.56, HBA 9, HBD 6, PSA 165.25, QED 0.07
Compound (SMILES): COc1cc2ncnc(N3CCN(Cc4ccc(C)cc4)CC3)c2cc1OC
InChIKey: CMFODIWZQCHZNP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by DTNB based Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.48, ALogP 3.28, HBA 6, HBD 0, PSA 50.72, QED 0.68
Compound (SMILES): CC#Cc1c([C@H](C)n2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cnn(C(C)(C)C)c1=O
InChIKey: XNJATRNNTCTAEP-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma 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 461.5, ALogP 3.21, HBA 9, HBD 2, PSA 124.74, QED 0.45
Compound (SMILES): CN(C)c1ccc(-c2cc3ccccc3c3c2OP(=O)(O)Oc2c(-c4ccc(N(C)C)cc4)cc4ccccc4c2-3)cc1
InChIKey: ZDZKXOOVOFEOOT-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU-induced calcium response
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 586.63, ALogP 9, HBA 5, HBD 1, PSA 62.24, QED 0.21
Compound (SMILES): Cc1c2ccc(Nc3ccnc(Nc4ccc(NC(=O)CCCCCCC(=O)NO)cc4)n3)cc2nn1C
InChIKey: GVEYCTQROBIZHZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 516.61, ALogP 4.94, HBA 9, HBD 5, PSA 146.09, QED 0.1
Compound (SMILES): CCCn1c(NCCc2c[nH]c3ccccc23)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: LDZSLMIWNRAWHO-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 380.45, ALogP 1.98, HBA 7, HBD 2, PSA 89.64, QED 0.54
Compound (SMILES): Cn1cc2c(n1)c(=O)n(-c1cccnc1C#N)c1nc(C(F)(F)F)ccc21
InChIKey: KBRRHUIQKHYRCE-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A in MTAP-knock out human HCT-116 cells assessed as reduction in PRMT5-mediated symmetrical demethylation of arginine (SDMA) measured after 96 hrs
Measurement: IC50 = 607.7 nM (pChEMBL 6.21999979019165)
Descriptors: MW 370.29, ALogP 2.56, HBA 7, HBD 0, PSA 89.39, QED 0.51
Compound (SMILES): COc1cc2ncnc(N3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: XWPIESWYFSAYJL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by DTNB based Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.45, ALogP 2.97, HBA 6, HBD 0, PSA 50.72, QED 0.69
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3ccc(C#N)cc3)ncc21
InChIKey: PPHBKYUPBOKHRT-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 PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 333.39, ALogP 3.47, HBA 6, HBD 1, PSA 75.64, QED 0.8
Compound (SMILES): Cc1cc(CN2CCN(c3ccc(F)cn3)CC2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: OAZFUAMESPQUPP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta 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 401.48, ALogP 3.4, HBA 5, HBD 1, PSA 65.9, QED 0.8
Compound (SMILES): Cc1cc(CN2CCN(Cc3ccc(C(F)(F)F)cn3)CC2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: VLNQLNLAPLFCLS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta 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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 465.52, ALogP 4.28, HBA 5, HBD 1, PSA 65.9, QED 0.66
Compound (SMILES): Cc1cccc(-c2[nH]c(CNC(=O)[C@H](N)CC(C)C)nc2-c2ccc3ncnn3c2)n1
InChIKey: UVFSSLMBUUASHD-MRXNPFEDSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-tagged ALK5 expressed in baculovirus infected Sf9 insect cells incubated for 60 mins in presence of ATP by microplate scintillation counter
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 418.51, ALogP 2.48, HBA 7, HBD 3, PSA 126.88, QED 0.42
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)c3c(N)c(C(=O)c4ccc(C)cc4)sc3n2)cc1OC
InChIKey: MRRWOVZBGQVFTK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM-1 (unknown origin)
Measurement: IC50 = 7948 nM (pChEMBL 5.099999904632568)
Descriptors: MW 540.64, ALogP 6.79, HBA 8, HBD 1, PSA 92.9, QED 0.22
Compound (SMILES): CC(=O)Nc1ccc(CNc2nc(N3CCC[C@H](O)C3)nc3c(C(C)C)cnn23)cc1
InChIKey: JFKPCBJEJGPBFI-SFHVURJKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 397.9 nM (pChEMBL 6.400000095367432)
Descriptors: MW 423.52, ALogP 2.78, HBA 8, HBD 3, PSA 107.68, QED 0.56
Compound (SMILES): N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)c3ccc(N4CCC(Cc5ccc(NCCCCCF)cc5)CC4)nn3)CC2)cc1Cl
InChIKey: MNZKAQQEVOZMJP-WXUXXXNLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor transfected in HEK293 cell membrane co-transfected with ARC1 assessed as inhibition of [3H]-methyltrienolone binding to receptor incubated for 30 mins by competitive ligand binding assay
Measurement: IC50 = 4.55 nM (pChEMBL 8.34000015258789)
Descriptors: MW 633.21, ALogP 7.13, HBA 7, HBD 2, PSA 103.17, QED 0.19
Compound (SMILES): CC(=O)Nc1ccc(CNc2nc(O[C@@H]3CCCNC3)nc3c(C(C)C)cnn23)cc1
InChIKey: DFGYFXJMFRWQGT-GOSISDBHSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 412.15 nM (pChEMBL 6.380000114440918)
Descriptors: MW 423.52, ALogP 2.95, HBA 8, HBD 3, PSA 105.47, QED 0.54
Compound (SMILES): CCn1c(NCCc2c[nH]c3ccccc23)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: LMLKHEZNTKQZHU-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 366.43, ALogP 1.59, HBA 7, HBD 2, PSA 89.64, QED 0.56
Compound (SMILES): N[C@@H]1CCCN(C(=O)c2ccc(-c3ccc4ncnc(N5CCc6ccccc65)c4n3)cc2)C1
InChIKey: BBQVZHIHIVJRIC-OAQYLSRUSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 450.55, ALogP 3.95, HBA 6, HBD 1, PSA 88.24, QED 0.51
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(-c3ccc(NC(=O)COc4cccnc4)cc3)cc2)n1
InChIKey: KRQSJWTXUQGYKQ-KDYSTLNUSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132C mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 113.6 nM (pChEMBL 6.949999809265137)
Descriptors: MW 552.64, ALogP 5.71, HBA 8, HBD 2, PSA 118.57, QED 0.26
Compound (SMILES): Cc1cc(CN2CCN(c3ncccc3C(F)(F)F)CC2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: ZQWHYWFBRNNNKJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta 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 451.49, ALogP 4.28, HBA 5, HBD 1, PSA 65.9, QED 0.71
Compound (SMILES): CN(C(=O)CCc1ccco1)[C@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: XRAIFDBVCRNCMI-XLOOZMJBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]Naloxone from mouse MOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 14.14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 462.59, ALogP 3.3, HBA 5, HBD 1, PSA 66.15, QED 0.71
Compound (SMILES): Cc1cc(C#N)ncc1Oc1cc(Nc2ccc(C(=O)N3CCN(C)CC3)cn2)c2ncn(C)c2n1
InChIKey: PLNRHDBVQIZKAL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 (866 to 1154 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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 483.54, ALogP 2.86, HBA 10, HBD 1, PSA 125.09, QED 0.46
Compound (SMILES): CC(=O)NC(C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C12CC(C(F)(F)F)(C1)C2
InChIKey: KWCSVQBICAYRDN-FYDQNBHISA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 586.61, ALogP 2.07, HBA 5, HBD 4, PSA 141.83, QED 0.36
Compound (SMILES): O=C(N[C@@H](CC1CCCCC1)C(=O)O)c1cccc(OCc2cccnc2)c1
InChIKey: JFNBFRMAGUCXKH-FQEVSTJZSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 382.46, ALogP 3.81, HBA 4, HBD 2, PSA 88.52, QED 0.72
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3ccccc3OCc3ccccc3)ncc21
InChIKey: JSVHJEFAVGZRIV-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 PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.51, ALogP 5.17, HBA 6, HBD 1, PSA 61.08, QED 0.47
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cccc(-c4cn(CCCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)c3)oc12
InChIKey: CXUDYUAPKWNMAJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 3704 nM (pChEMBL 5.429999828338623)
Descriptors: MW 785.81, ALogP 5.94, HBA 13, HBD 1, PSA 181.39, QED 0.08
Compound (SMILES): Cc1cc(-n2cc(CN3C[C@H](CO)N[C@H](c4ccc5c(c4C)COC5=O)C3)cn2)ncc1C#N
InChIKey: RSBLZQHQMSKBPM-XXBNENTESA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in T-REX-CHO cells incubated for 3 to 8 mins by whole cell manual patch clamp assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 458.52, ALogP 1.93, HBA 9, HBD 2, PSA 116.3, QED 0.56
Compound (SMILES): Cc1cccc(-c2[nH]c(CNC(=O)[C@@H](N)CC(C)C)nc2-c2ccc3ncnn3c2)n1
InChIKey: UVFSSLMBUUASHD-INIZCTEOSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-tagged ALK5 expressed in baculovirus infected Sf9 insect cells incubated for 60 mins in presence of ATP by microplate scintillation counter
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 418.51, ALogP 2.48, HBA 7, HBD 3, PSA 126.88, QED 0.42
Compound (SMILES): COc1cc(C(F)(F)F)ccc1C1CCCNC1
InChIKey: HAJYZPNSWHOIRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2AR expressed in HEK293 cells incubated upto 90 sec by Fluo-4 AM dye based Ca2+ imaging assay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 259.27, ALogP 3.18, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Cc1ccc(C(F)(F)F)cc1-c1ccc(C(=O)NCCC2CCN(Cc3ccccc3)CC2)o1
InChIKey: OPNGZOOWTSOGFS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 470.54, ALogP 6.31, HBA 3, HBD 1, PSA 45.48, QED 0.44
Compound (SMILES): C[C@@H](NC(=O)c1cccc(OCc2cccnc2)c1)C(=O)O
InChIKey: UEGBSIBSFWYCQS-LLVKDONJSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 57543.99 nM (pChEMBL 4.239999771118164)
Descriptors: MW 300.31, ALogP 1.86, HBA 4, HBD 2, PSA 88.52, QED 0.85
Compound (SMILES): Cc1cccc(-c2nc(NC(=S)[C@@H](N)CC(C)C)sc2-c2ccc3ncnn3c2)n1
InChIKey: AWQJPZQNQQBSPB-HNNXBMFYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-tagged ALK5 expressed in baculovirus infected Sf9 insect cells incubated for 60 mins in presence of ATP by microplate scintillation counter
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 437.6, ALogP 4.34, HBA 8, HBD 2, PSA 94.02, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: OGULKVOFUHVGAX-BTSRZBPPSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A adrenergic receptor overexpressed in rat Chem-1 cells assessed as inhibition of epinephrine induced calcium flux preincubated for 30 mins followed by incubation under dark condition for 15 mins and further incubated with epinephrine for 15 mins by Fluo-8-AM dye based assay
Measurement: IC50 = 10490 nM (pChEMBL 4.980000019073486)
Descriptors: MW 396.53, ALogP 3.82, HBA 4, HBD 2, PSA 65.56, QED 0.72
Compound (SMILES): CC(c1cnn(C(C)(C)C)c(=O)c1C1=CCCNC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: GDMBFJMNSFRWBW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma 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 504.57, ALogP 3.22, HBA 10, HBD 3, PSA 136.77, QED 0.39
Compound (SMILES): CC(C)c1cnn2c(NCc3ccc(N)cc3)nc(OC3CCN(C)CC3)nc12
InChIKey: SYIMHFDDXYQQAG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 1333 nM (pChEMBL 5.880000114440918)
Descriptors: MW 395.51, ALogP 2.92, HBA 8, HBD 2, PSA 93.6, QED 0.62
Compound (SMILES): Cc1cccc(-c2nc(NC(=O)[C@@H](N)CC(C)C)sc2-c2ccc3ncnn3c2)n1
InChIKey: DXIJBYZTPNOHMX-HNNXBMFYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-tagged ALK5 expressed in baculovirus infected Sf9 insect cells incubated for 60 mins in presence of ATP by microplate scintillation counter
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 421.53, ALogP 3.54, HBA 8, HBD 2, PSA 111.09, QED 0.49
Compound (SMILES): CN1CCC[C@@H](OC(=O)[C@](O)(c2ccccc2)c2cccc(OCCCNC(=O)c3cnc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)nc3)c2)C1.O=CO
InChIKey: MTVXXPZNWKQNCL-QRYVXDAUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as inhibition constant incubated for 1 hrs by Microbeta scintillation counter
Measurement: Ki = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 736.83, ALogP 2.92, HBA 12, HBD 6, PSA 199.23, QED 0.07
Compound (SMILES): COc1ccc(/C=C2/S/C(=N/c3ccc(S(N)(=O)=O)cc3)N(C)C2=O)cc1
InChIKey: PWSHEANFGGGKBV-YYUDZJCFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 4816 nM (pChEMBL 5.320000171661377)
Descriptors: MW 403.49, ALogP 2.58, HBA 6, HBD 1, PSA 102.06, QED 0.79
Compound (SMILES): O=C(NCC1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1)c1c[nH]c2ccccc12
InChIKey: LDYZELXLOQWCNN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.46, ALogP 3.72, HBA 4, HBD 2, PSA 91.27, QED 0.49
Compound (SMILES): Cc1cccc(-c2[nH]c(CNC(=O)[C@H](N)Cc3ccccc3)nc2-c2ccc3ncnn3c2)n1
InChIKey: GIXYMNJSHSCLBB-LJQANCHMSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-tagged ALK5 expressed in baculovirus infected Sf9 insect cells incubated for 60 mins in presence of ATP by microplate scintillation counter
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 452.52, ALogP 2.68, HBA 7, HBD 3, PSA 126.88, QED 0.35
Compound (SMILES): CC(C)CCOC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: ZWASQXYBJUZLNH-NGVXDUQMSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A adrenergic receptor overexpressed in rat Chem-1 cells assessed as inhibition of epinephrine induced calcium flux preincubated for 30 mins followed by incubation under dark condition for 15 mins and further incubated with epinephrine for 15 mins by Fluo-8-AM dye based assay
Measurement: IC50 = 2653 nM (pChEMBL 5.579999923706055)
Descriptors: MW 410.56, ALogP 4.06, HBA 4, HBD 2, PSA 65.56, QED 0.75
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1ncc2c(n1)N(CCCN1CCN(C(=O)C=C)CC1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIKey: LZCIRZCCABFYLR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of N-terminal 6xHis-tagged human FGFR2 (453 to 770 residues) transfected in Escherichia coli Rossetta cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 = 2408 nM (pChEMBL 5.619999885559082)
Descriptors: MW 695.61, ALogP 5.34, HBA 9, HBD 2, PSA 132.47, QED 0.24
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(CNC(=O)/C=C/c3cccnc3)CC1)c1nnc(C)n1-2
InChIKey: TXVOGIKLDMWLTF-NBHGYFDZSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 628.2, ALogP 5.65, HBA 8, HBD 1, PSA 105.37, QED 0.27
Compound (SMILES): CN1CC(C)(C(O)(c2ccc(OC(F)(F)F)cc2)c2cnnc(N3CCCC3)c2)C1
InChIKey: JXKYWYXABYTWMI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at CCR6 in human whole blood assessed as inhibition of CCL20-stimulated receptor internalization in lymphocytes incubated for 30 mins by flow cytometry
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 422.45, ALogP 3.16, HBA 6, HBD 1, PSA 61.72, QED 0.8
Compound (SMILES): Cc1cc(C)c2c(n1)CN(C(=O)CC1CN(c3ccnc(C#N)c3)C1)C2
InChIKey: SWJCVUKNPUOCJF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulation of human muscarinic M2 receptor expressed in HEK293 cells in presence of EC20 concentration of acetylcholine by Glosensor cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.42, ALogP 2.33, HBA 5, HBD 0, PSA 73.12, QED 0.85
Compound (SMILES): Cn1cc(-c2oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c3c2-c2ccc(N3CCNCC3)cc2)cn1
InChIKey: XQTQDOHPJHEUPU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 682.72, ALogP 6.03, HBA 11, HBD 2, PSA 132.34, QED 0.2
Compound (SMILES): Cc1ccc(CN)cc1-c1ncn(C)c1-c1ccc2c(c1)OCC(=O)N2
InChIKey: DXBREQYPXPKCLM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues) expressed in Escherichia coli Bl21 (DE3) gold cells assessed as dissociation constant measured upto 180 secs by SPR analysis
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 348.41, ALogP 2.85, HBA 5, HBD 2, PSA 82.17, QED 0.76
Compound (SMILES): COc1ccc(C2CC(c3ccc(Cl)cc3Cl)=NN2c2nc(C)c(C(=O)Nc3ccccc3)s2)cc1OC
InChIKey: HNNSSBQMMYYCQL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 567.5, ALogP 7.38, HBA 7, HBD 1, PSA 76.05, QED 0.25
Compound (SMILES): COc1cccc(-c2c[nH]c3ccc(C(=O)N[C@H]4COc5ccccc5N(C)C4=O)cc23)c1
InChIKey: FALDMJXZIXUESV-QFIPXVFZSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to RIP3 (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 441.49, ALogP 4, HBA 4, HBD 2, PSA 83.66, QED 0.5
Compound (SMILES): O=P1(O)Oc2c(-c3cccc4ccccc34)cc3ccccc3c2-c2c(c(-c3cccc4ccccc34)cc3ccccc23)O1
InChIKey: SLYOKZNBLPQLJA-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU-induced calcium response
Measurement: IC50 = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 600.61, ALogP 11.17, HBA 3, HBD 1, PSA 55.76, QED 0.2
Compound (SMILES): Cc1[nH]c2ncnc(C3=CCN(C(=O)Nc4cccc(-c5ccccc5)c4)CC3)c2c1C
InChIKey: JYKZUHVJQBUTEZ-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 423.52, ALogP 5.56, HBA 3, HBD 2, PSA 73.91, QED 0.45
Compound (SMILES): O=C(Nc1cnc2ccccc2c1N1CCN(Cc2ccccc2)CC1)c1ccco1
InChIKey: OHGRPTHDVOZVFH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC as substrate incubated for 2 mins by Ellman's method
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 412.49, ALogP 4.4, HBA 5, HBD 1, PSA 61.61, QED 0.53
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(-c3ccc(NC(=O)c4cnccn4)cc3)cc2)n1
InChIKey: RPWBBFZMGAXNEI-UQBPGWFLSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132C mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 578.7 nM (pChEMBL 6.239999771118164)
Descriptors: MW 523.6, ALogP 5.34, HBA 8, HBD 2, PSA 122.23, QED 0.32
Compound (SMILES): O=C1Nc2cccc(Br)c2/C1=C/c1ccc2[nH]cnc2c1
InChIKey: KCGOATRLORVDAD-POHAHGRESA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of gQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 340.18, ALogP 3.82, HBA 2, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): CC(C)(C)c1ccccc1C1CCCN1c1ccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c(Oc3cnc4[nH]ccc4c3)c2)cc1
InChIKey: DCLQZEPCBHEEFG-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 828.99, ALogP 9.53, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): C=CC(=O)N1C[C@@H](n2cc(-c3ccncc3)c(-c3cccc(OCc4ccc5c(c4)CN(C)C5=O)c3)n2)C[C@@H]1C
InChIKey: BQMYAAKMHSSXAE-LVXARBLLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) phosphorylation transfected in human NCI-H2073 cells incubated for 2 hrs by HTRF assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 533.63, ALogP 5.12, HBA 6, HBD 0, PSA 80.56, QED 0.31
Compound (SMILES): C=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cccc(OCc4ccc5c(c4)CN(C)C5=O)c3)n2)C1
InChIKey: LBXOSEFDIDSNPW-VWLOTQADSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wildtype human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 residues) expressed in Sf21 insect cells using Poly(Glu,Tyr) peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 50 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 519.61, ALogP 4.74, HBA 6, HBD 0, PSA 80.56, QED 0.33
Compound (SMILES): C[C@@]1(C(=O)O)C[C@@H]1C(N)C(=O)O.Cl
InChIKey: QWPZQJSGAWBTFK-YCKZGWIBSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonist activity at rat mGluR2 receptor expressed in HEK293 cells by IP-1 HTRF assay
Measurement: EC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 173.17, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): CNCCN(C)Cc1ccccc1OC1CCCCC1.Cl.Cl
InChIKey: BLMNRSRFGJKOIV-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) using histone H3 (21 to 44 residues) and SAM as substrates by AlphaLISA assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 276.42, ALogP 3.05, HBA 3, HBD 1, PSA 24.5, QED 0.83
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIKey: WIYTYGLDKRTSHX-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 PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 467.57, ALogP 4.37, HBA 8, HBD 1, PSA 90.62, QED 0.61
Compound (SMILES): C#C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FLHXMLUIEURZLV-QHAWAJNXSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) using R-AMC as substrate
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 441.47, ALogP 1.64, HBA 4, HBD 4, PSA 135.51, QED 0.31
Compound (SMILES): Cc1noc2c1C(=O)c1oc(C(=O)NCCN3CCCC3)c(C)c1C2=O
InChIKey: KVENUARFAIDWCK-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to recombinant His-tagged STAT3 (127 to 722 residues) (unknown origin) expressed in Escherichia coli BL-21 Star (De3) pLysS by bio-layer interferometry assay
Measurement: Kd = 5600 nM (pChEMBL 5.25)
Descriptors: MW 357.37, ALogP 1.49, HBA 7, HBD 1, PSA 105.65, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: SXEKWIZGVCOHBD-PIOWIHJBSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 508.62, ALogP 1.38, HBA 5, HBD 4, PSA 141.83, QED 0.38
Compound (SMILES): COc1ccc(Cc2cc(OC)c(OC)cc2CC(=O)OC(C)(C)C)cc1OC
InChIKey: WYIGIYHUHLKXSH-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity to human MT2 receptor expressed in CHO cells assessed as inhibition constant by HTRF method
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 402.49, ALogP 4.2, HBA 6, HBD 0, PSA 63.22, QED 0.62
Compound (SMILES): Cc1c([C@H](C)n2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cnn(C(C)(C)C)c1=O
InChIKey: XEEBPOCCHASXNC-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma 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 437.48, ALogP 3.15, HBA 9, HBD 2, PSA 124.74, QED 0.5
Compound (SMILES): O=C(NC(CNc1ccc(N2CCNC2=O)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: IYDOQPMEINDDIU-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta3 using TMB as substrate incubated for 2 hrs in presence of vitronectin by ELISA
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 437.28, ALogP 2.82, HBA 4, HBD 4, PSA 110.77, QED 0.53
Compound (SMILES): Cn1c(NCCc2c[nH]c3ccccc23)nc2c1c(=O)n(CC1CCCCC1)c(=O)n2C
InChIKey: OSCYSDMGDDHDPD-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.54, ALogP 3.15, HBA 7, HBD 2, PSA 89.64, QED 0.49
Compound (SMILES): NC1=N[C@]2(CCc3cccc(Cl)c3C2)OC1
InChIKey: XGXYGEYUGTVZAR-GFCCVEGCSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity to human alpha2B-adrenoceptor
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 236.7, ALogP 1.91, HBA 3, HBD 1, PSA 47.61, QED 0.75
Compound (SMILES): COc1cc(/C=C2\SC(Nc3ccc(S(N)(=O)=O)cc3)=NC2=O)ccc1OCCc1ccccc1
InChIKey: MPMTVHZSHPLTGP-KQWNVCNZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma by luciferase reporter gene assay
Measurement: EC50 = 11130 nM (pChEMBL 4.949999809265137)
Descriptors: MW 509.61, ALogP 4.05, HBA 7, HBD 2, PSA 120.08, QED 0.44
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(-c2nc3ccccc3[nH]2)n1)C(=O)NCc1ccccc1
InChIKey: YGGURSRNOHLZLN-SANMLTNESA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 607.12, ALogP 5.26, HBA 5, HBD 6, PSA 151.44, QED 0.05
Compound (SMILES): Cc1cc(C)c2c(n1)CN(C(=O)CC1CN(c3cccnc3)C1)C2
InChIKey: RJQGPVBHMYZOSM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulation of human muscarinic M2 receptor expressed in HEK293 cells in presence of EC20 concentration of acetylcholine by Glosensor cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 2.46, HBA 4, HBD 0, PSA 49.33, QED 0.87