lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](CO)Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1Br
InChIKey: MJIALGDLOLWBRQ-MRVPVSSYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 402.27, ALogP 1.42, HBA 7, HBD 4, PSA 130.23, QED 0.57
Compound (SMILES): COc1ccc(CN2CCC(Cc3ccc(Cl)cc3)CC2)cc1
InChIKey: BJRBVZZQSBMBPL-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA substrate incubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.87, ALogP 4.8, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CN(CCCCCCCOc1cc(O)c2c(=O)c3ccccc3oc2c1)Cc1ccc(O)cc1
InChIKey: MNJRGKREKUXGIL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 7430 nM (pChEMBL 5.130000114440918)
Descriptors: MW 461.56, ALogP 5.82, HBA 6, HBD 2, PSA 83.14, QED 0.22
Compound (SMILES): CC(=O)NCCNCc1ccc(C(=O)N2CCc3c(-c4ccccc4)cccc32)c(Cl)c1
InChIKey: XEBNKYCKIAUJSR-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.97, ALogP 4.44, HBA 3, HBD 2, PSA 61.44, QED 0.53
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3C3CCN(C)CC3)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: GOLDILDLNVCUNN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 504.66, ALogP 4.79, HBA 10, HBD 1, PSA 85.92, QED 0.4
Compound (SMILES): COc1ccc(Nc2cc(-c3cccs3)cc3c2c(=O)[nH]c2ccccc23)cc1
InChIKey: JCAULMHEVXFBGL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 (110 to 452 residues) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 expressed in yeast expression system as substrate incubated for 15 mins followed by substrate addition and measured after 2 to 4 hrs by fluorescence based assay
Measurement: IC50 = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 398.49, ALogP 6.16, HBA 4, HBD 2, PSA 54.12, QED 0.36
Compound (SMILES): O=C1c2ccccc2O[C@H](c2ccccc2F)[C@@]1(Br)[N+](=O)[O-]
InChIKey: LIYMICGNPQUFBS-CABCVRRESA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human DNMT3B expressed in Escherichia coli Rosetta-gamiTM 2(DE3) pLysS competent cells using biotinylated 6-FAM double strand DNA comprising unique CpG site [3H]-SAM incubated for 1 hrs by fluorescence based assay
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 366.14, ALogP 3.51, HBA 4, HBD 0, PSA 69.44, QED 0.35
Compound (SMILES): N#Cc1ccc(CCNC2CCc3nn4c(c3C2)C(=O)NCCC4)cc1
InChIKey: WWFSFIMXGLRDOP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 349.44, ALogP 1.58, HBA 5, HBD 2, PSA 82.74, QED 0.88
Compound (SMILES): C[C@H]1Cc2[nH]nc(-c3cscn3)c2CN1C(=O)Nc1ccc(F)c(C#N)c1
InChIKey: DOBPVPXEKCTQFH-JTQLQIEISA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV assessed as inhibition of viral DNA replication
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 382.42, ALogP 3.52, HBA 5, HBD 2, PSA 97.7, QED 0.71
Compound (SMILES): COc1ccc(N2CCN(C(=O)C(C)c3ccc(CC(C)C)cc3)CC2)cc1
InChIKey: XWAUWCYVVJZFRG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenate using [3H]AEA as substrate incubated for 10 mins by by liquid scintillation spectroscopy
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 380.53, ALogP 4.35, HBA 3, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): O=c1[nH]ncc(N2CCc3c(ncnc3N(CCO)c3ccc(F)cc3C(F)(F)F)C2)c1Cl
InChIKey: LZRQJWKYBJTRGG-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 expressed in HEK293-T-REx cells assessed as decrease in riluzole-induced calcium response preincubated for 5 min followed by riluzole stimulation by Fluo-4 AM dye based FLIPR assay
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 484.84, ALogP 3.06, HBA 7, HBD 2, PSA 98.24, QED 0.54
Compound (SMILES): Cc1cc(C)n2c(=O)n(CC(=O)N[C@@H](C)c3ccc(Cl)c(F)c3)nc2n1
InChIKey: HJQAULYWUMSUHQ-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 377.81, ALogP 2.18, HBA 6, HBD 1, PSA 81.29, QED 0.76
Compound (SMILES): Cl.Nc1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(C3CCN(C4CC4)CC3)cc2)cc1
InChIKey: PUZIXHQBEURMNU-FJISBNMDSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to ERRgamma (unknown origin) by TR-FRET assay
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 452.64, ALogP 6.34, HBA 3, HBD 2, PSA 49.49, QED 0.31
Compound (SMILES): CN(C)C1CCN(c2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)ccn2)CC1
InChIKey: DTBDRQJSYYMFRU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 455.57, ALogP 3.81, HBA 7, HBD 1, PSA 79.18, QED 0.49
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)c(O)c(-c3cccnc3)c3ccccc32)cc1
InChIKey: NQGHORWDNODAKT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 cells using Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 295.6 nM (pChEMBL 6.53000020980835)
Descriptors: MW 387.4, ALogP 2.94, HBA 6, HBD 3, PSA 104.45, QED 0.37
Compound (SMILES): CC(=O)NCCOc1ccc(Cc2ccc(NC(C)=O)cc2)c(C)c1
InChIKey: SPYMQTUPGYZASA-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Agonist activity at mouse TAAR1 expressed in HEK293T cells assessed as induction of cAMP production by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.42, ALogP 3.06, HBA 3, HBD 2, PSA 67.43, QED 0.76
Compound (SMILES): CN1CCN(c2nccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(N)c6)cc45)cc23)CC1
InChIKey: XLAZQGYOISTIDT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 425.5, ALogP 2.9, HBA 7, HBD 3, PSA 115.64, QED 0.41
Compound (SMILES): O=S1(=O)CCc2c(CCl)nn(-c3ccccc3F)c2O1
InChIKey: YZOKOTIEWNUZJQ-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 addition of substrate and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 316.74, ALogP 2.01, HBA 5, HBD 0, PSA 61.19, QED 0.63
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCC[C@H]3Oc2cc(F)cc(Cl)c2)ncn1
InChIKey: GQLYTFBOIYIDOU-FLUSEDSTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 production
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 483.98, ALogP 4.41, HBA 8, HBD 1, PSA 80.99, QED 0.58
Compound (SMILES): C[C@@]1(c2ccc(F)cc2)CN(C(=O)NCc2ccccc2)C[C@@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: VZZQWPNMECGJBM-NOZRDPDXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in Jurkat cells by reporter assay
Measurement: EC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 554.51, ALogP 6.4, HBA 2, HBD 2, PSA 52.57, QED 0.36
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(CCc2ccccc2)nn1
InChIKey: ZMTQWRMTZVSHNR-NHDOVPPCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluormone from GST-tagged ERbeta receptor LBD (unknown origin) measured after 60 mins by TR-FRET competitive binding assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 443.59, ALogP 4.97, HBA 5, HBD 2, PSA 71.17, QED 0.6
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(C(=O)O)cc3)cnc2N)cc1
InChIKey: FIQWVTHFTDRJMB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 30 mins before Ser/Thr 07 peptide substrate and 10 uM ATP addition and further incubated for 90 mins by Z'-lyte assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 304.35, ALogP 4, HBA 3, HBD 2, PSA 76.21, QED 0.77
Compound (SMILES): Cc1cc(-c2nc(C(=O)Nc3cc4oc(N5CCOCC5)nc4nc3N3CC[C@H](O)C3)co2)ccn1
InChIKey: SJHNWSAWWOAWJH-INIZCTEOSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length N-terminal His6-tagged human IRAK4 expressed in baculovirus infected sf9 cells using biotinylated histone H3 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 491.51, ALogP 2.24, HBA 11, HBD 2, PSA 142.88, QED 0.42
Compound (SMILES): N[C@H]1C[C@@H]2CC[C@H]([C@H]1F)N2c1nc2[nH]nc(-c3ccc4ncsc4c3Cl)c2nc1CO
InChIKey: WZKPKLAFWZONRV-XJFVKYJOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of SHP2 (unknown origin) using DiFMUP as substrate preincubated for 30 mins in presence of activating peptide [IRSl_pY1172(dPEG8)pY1222] followed by substrate addition and measured over 30 mins by fluorescence method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 459.94, ALogP 3.18, HBA 8, HBD 3, PSA 116.84, QED 0.43
Compound (SMILES): O=S(=O)(/C=C\c1ncccc1F)c1ccccc1F
InChIKey: OYOITEAFSJLOLM-CLFYSBASSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 281.28, ALogP 2.8, HBA 3, HBD 0, PSA 47.03, QED 0.87
Compound (SMILES): CCN1CC2(CCN(CCc3ccccc3)CC2)O[C@H](C)C1=O
InChIKey: NASMRBRQNLMHLZ-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 316.45, ALogP 2.33, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): CCCCN(c1nc2c(C(=O)N(C)CC)cccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: IAYJJCMJRDALQD-HXUWFJFHSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as inhibition of chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by human chemerin addition by FDSS6000 analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 523.64, ALogP 6.13, HBA 7, HBD 1, PSA 104.04, QED 0.23
Compound (SMILES): CN(C)CC[C@H]1CCC[C@@H](c2ccccc2)C1
InChIKey: ZYBYYRNPRPPBBV-GDBMZVCRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membrane incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 231.38, ALogP 3.91, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CCS(=O)(=O)N1CCCC(CNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)C1
InChIKey: WEEVOPHKDCHZGJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 517.2 nM (pChEMBL 6.289999961853027)
Descriptors: MW 505.37, ALogP 2.69, HBA 8, HBD 3, PSA 132.95, QED 0.23
Compound (SMILES): CC(=O)NC(C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)CN(CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)CN(CC(=O)N[C@@H](C)C(N)=O)S(C)(=O)=O)S(=O)(=O)CC(C)C)S(=O)(=O)c1cccc2ccccc12)S(C)(=O)=O)[C@H](C)O
InChIKey: QMEUYEJVARYYBJ-JGBBQBHTSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human recombinant MDM2 (1 to 150 residue) expressed in Escherichia coli using presence of FITC-labelled compound by fluorescence polarization assay
Measurement: Kd = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1709.07
Compound (SMILES): N[C@@H]1CN(c2nc3ccc(F)cc3n2Cc2ncc(F)cn2)CC[C@H]1F
InChIKey: DONHKZQWJGOSSY-CHWSQXEVSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human TRPC6 channel transfected in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 362.36, ALogP 2.03, HBA 6, HBD 1, PSA 72.86, QED 0.77
Compound (SMILES): COc1nc(-c2csc(Nc3cc(C(F)(F)F)nn3CC(F)(F)F)n2)ccc1-n1cnc(C)c1
InChIKey: LKFXKVYNZLEZMQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 503.43, ALogP 5.23, HBA 9, HBD 1, PSA 82.68, QED 0.36
Compound (SMILES): CNC(=O)c1nc(C)n2ccc(Nc3nccc(-n4cc(OCCN)cn4)n3)cc12
InChIKey: OMTLMENESAAZLR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 407.44, ALogP 1.06, HBA 10, HBD 3, PSA 137.28, QED 0.41
Compound (SMILES): COc1cc(COc2cnc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)c(OC)c3)nc2)cc(OC)c1
InChIKey: ZXUAGHSLAXIUKF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human N-terminal GST-tagged FGFR3 (436 to end residues) expressed in baculovirus expression system using CSKtide as substrate incubated for 30 mins in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 548.69, ALogP 4.04, HBA 10, HBD 1, PSA 84.45, QED 0.4
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOCC2(C)C)n1
InChIKey: BIKQHHNLLORGLD-GFCCVEGCSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system measured after 60 mins by LanthaScreen TR-FRET assay relative to control
Measurement: Ki = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 435.48, ALogP 2.29, HBA 9, HBD 1, PSA 102.52, QED 0.77
Compound (SMILES): O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N4CCCC4)nc(Cl)nc32)[C@@H](F)[C@@H]1O
InChIKey: OLRDSGJKVYZTCT-SZRLZVLASA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 515.76, ALogP 1.01, HBA 10, HBD 4, PSA 180.36, QED 0.3
Compound (SMILES): Cn1cncc1-c1cn(-c2cccc(C(=O)Nc3cccc(OC(F)(F)C(F)F)c3)c2)nn1
InChIKey: MRSDSXYZJMGKTQ-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 receptor expressed in HEK293 cells assessed as increase in IP1 to accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 460.39, ALogP 4.16, HBA 7, HBD 1, PSA 86.86, QED 0.42
Compound (SMILES): Cc1c(Nc2nccc3ccc(CNCCO)nc23)cccc1-c1ccccc1
InChIKey: GIOJRHOHKGCIMC-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 (unknown origin) by ELISA
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 384.48, ALogP 4.43, HBA 5, HBD 3, PSA 70.07, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]nc(OCc3cccc4ccccc34)c2c1
InChIKey: PLOCEKRMGCPYFY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1R transfected in HEK293EBNA cell membranes incubated for 90 mins by Microbeta TriLux based luminescence analysis
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 319.32, ALogP 4.2, HBA 4, HBD 1, PSA 81.05, QED 0.45
Compound (SMILES): Fc1ccc(-c2cncc3[nH]c(-c4n[nH]c5ncc(-c6cncnc6)cc45)cc23)cc1
InChIKey: PXVIPHGMQGQYFB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 407.41, ALogP 4.76, HBA 5, HBD 2, PSA 96.03, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: FSQDQHGUQQPKQA-ZKKPMHHGSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1249.5
Compound (SMILES): CCCCC(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6cccnc6)ccnc5[nH]4)n[nH]c3cn2)c1
InChIKey: OKQDQCIUZWGVLL-UHFFFAOYSA-N
Target: Proto-oncogene Wnt-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04628
Assay: The screening assay for Wnt activity: Reporter cell lines can be generated by stably transducing cancer cell lines (e.g., colon cancer) or primary cells (e.g., IEC-6 intestinal cells) with a lentiviral construct that includes a Wnt-responsive promoter driving expression of the firefly luciferase gene.SW480 colon carcinoma cells were transduced with a lentiviral vector expressing luciferase with a human Sp5 promoter consisting of a sequence of eight TCF/LEF binding sites. SW480 cells stably expressing the Sp5-Luc reporter gene and a hygromycin resistance gene were selected by treatment with 150 μg/mL of hygromycin for 7 days. These stably transduced SW480 cells were expanded in cell culture and used for all further screening activities. Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:3, 10-point dose-response curves starting from 10 μM) and compound transfer was performed using the ECHO 550 (Labcyte, Sunnyvale, Calif.) into 384-well white solid bottom assay plates (Greiner Bio-One) with appropriate DMSO backfill for a final DMSO concentration of 0.1%. For Sp5-Luc reporter gene assays, the cells were plated at 4,000 cells/well in 384-well plates with medium containing 1% fetal bovine serum and incubated overnight at 37° C. and 5% CO2. Following incubation, 20 μl of BrightGlo luminescence reagent (Promega) was added to each well of the 384-well assay plates. The plates were placed on an orbital shaker for 2 min and then luminescence was quantified using the Envision (Perkin Elmer) plate reader. Readings were normalized to DMSO only treated cells, and normalized activities were utilized for EC50 calculations using the dose-response log (inhibitor) vs. response-variable slope (four parameters) nonlinear regression feature available in GraphPad Prism 5.0 (or Dotmatics).
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.56, ALogP 5.75, HBA 6, HBD 3, PSA 125.13, QED 0.26
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ccc5ncccc45)nc3n(C(C)C)c2=O)nc1
InChIKey: NOYWAFDKOOKXSS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at GAL4 DBD-fused human RORgamma LBD expressed in pGL4.3 luc2P/GAL4UAS/hygro and pBIND transfected HEK293 cells assessed as inhibition of RORgamma driven transcriptional activity incubated for 20 to 24 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 545.63, ALogP 3.79, HBA 11, HBD 1, PSA 141.85, QED 0.31
Compound (SMILES): Cc1cccc2[nH]c3c(c12)CN(C(=O)c1cc(C(F)(F)F)[nH]n1)CC3
InChIKey: DRVYVVHBKCXFCM-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated for 15 to 30 mins in presence of forskolin by fluorescent method
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 348.33, ALogP 3.42, HBA 2, HBD 2, PSA 64.78, QED 0.71
Compound (SMILES): COc1cccc(Nc2ccc([N+](=O)[O-])c3[nH]c(C(=O)NS(=O)(=O)c4ccccc4F)cc23)c1
InChIKey: SFPPCYYANZJIKW-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 484.47, ALogP 4.09, HBA 7, HBD 3, PSA 143.43, QED 0.26
Compound (SMILES): Nc1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1C(F)(F)F
InChIKey: OVSKTYBCPRYLSH-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in CHO-K1 cells assessed as increase in amplitude of dynamic mass redistribution response by DMR assay
Measurement: EC50 = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 400.3, ALogP 3.99, HBA 4, HBD 2, PSA 81.42, QED 0.6
Compound (SMILES): CCC(=O)c1cccc(-c2ccc(OC)c3nc(C4CC4)nn23)c1
InChIKey: XDDGSZOHEJZBAC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 321.38, ALogP 3.88, HBA 5, HBD 0, PSA 56.49, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: ZQFCKVPPBDGBEF-MQQKSQFKSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 2216.59
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc2c[nH]cn2)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)CSC2CC(=O)N(CCC(=O)NCCCCC(C(=O)NCCCCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)CCN3C(=O)CC(SC[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N4CCC[C@H]4C(=O)N4CCC[C@H]4C(=O)N4CCC[C@H]4C(=O)N[C@@H](CO)C(N)=O)NC1=O)C3=O)C2=O
InChIKey: AMDRYDGXCSRZCU-JAUKVJBHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins in presence of 0% HSA
Measurement: EC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 5517.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSCC(=O)N[C@@H](C(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CCCNC(=O)CSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: BZHBBOHLXYWVCF-WQEKKXSQSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 4585.33
Compound (SMILES): COc1ccc(-n2cc(C(=O)N3CCN(CCN4CCCC4)CC3)c(-c3ccccc3)n2)cc1
InChIKey: MSMKPLXOMGCXNA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5B expressed in Sf9 insect cells using biotin-H3K4me as substrate by ALPHA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.59, ALogP 3.4, HBA 6, HBD 0, PSA 53.84, QED 0.54
Compound (SMILES): COc1ncc(-c2ccc3nccc(/C(C)=C/C(=O)N(C)CCO)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: PBPMRYYZVXMZIH-SFQUDFHCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using PIP2 as substrate incubated for 1 hr by kinase-glo luminescent assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 568.6, ALogP 4.24, HBA 7, HBD 2, PSA 121.72, QED 0.29
Compound (SMILES): CCCCNC1=C(C#N)C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc1c23
InChIKey: XZBIVEYODRPUMU-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FAM-Bim peptide binding to human full-length N-terminal His6-tagged Bcl2 (2 to 206 residues) expressed in Escherichia coli S12 extract measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 463.4, ALogP 6.57, HBA 4, HBD 1, PSA 52.89, QED 0.42
Compound (SMILES): c1csc(-c2nccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)c1
InChIKey: MXMZAOORXOPJEZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 491.62, ALogP 6.28, HBA 6, HBD 2, PSA 86.38, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)NCC#N
InChIKey: QBRDBTFKFVEHCQ-ZDUSSCGKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluorimetric assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 337.81, ALogP 2.42, HBA 4, HBD 2, PSA 91.22, QED 0.81
Compound (SMILES): COc1cccc(COc2ccc3c(CN4CCN(Cc5ccccc5)CC4)cc(=O)oc3c2)c1
InChIKey: YHBBWYZTWCSOGA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 pre-incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 470.57, ALogP 4.7, HBA 6, HBD 0, PSA 55.15, QED 0.35
Compound (SMILES): CNc1cc(C)nc(Nc2ccc(C)c(C3=CCNCCC3)c2)n1
InChIKey: YBKZQRANOVULPZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition G9a (unknown origin)
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 323.44, ALogP 3.65, HBA 5, HBD 3, PSA 61.87, QED 0.8
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: QZPJFSKKVNUCCH-RJUZNBBISA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1344.64
Compound (SMILES): C[C@](O)(Cn1ccc(C(F)(F)F)n1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: UFQDJYUUEVLDSX-AWEZNQCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at recombinant human AR expressed in HEK293 cells assessed as inhibition of R1881-induced transcriptional activity measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 406.29, ALogP 3.18, HBA 5, HBD 2, PSA 90.94, QED 0.76
Compound (SMILES): O=c1[nH]nc(-c2cccc(C3CC3)c2)o1
InChIKey: MYDQWZFSUDJBQW-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 202.21, ALogP 1.91, HBA 3, HBD 1, PSA 58.89, QED 0.81
Compound (SMILES): C=CC(=O)N1CCc2ccc(Nc3ncnc4ccc(-c5cnc6ccccc6c5)cc34)cc21
InChIKey: PDZUKHZERVLKNO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 495.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 443.51, ALogP 5.66, HBA 5, HBD 1, PSA 71.01, QED 0.36
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccc(CNCCO)cc1
InChIKey: QAVJSJMHSYOQPQ-YHYXMXQVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PDL1 (unknown origin) protein-protein interaction measured after 15 mins by HTRF assay
Measurement: IC50 = 90550 nM (pChEMBL 4.039999961853027)
Descriptors: MW 479.57, ALogP 4.55, HBA 7, HBD 2, PSA 78.41, QED 0.28
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3c(Cl)c(-c4c(O)cccc4F)ncc23)[C@@H](C)C1
InChIKey: RSXBKYYBYPSLHD-SFHVURJKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant human N-terminal His-tagged KRAS (2 to 185 residues) expressed in baculovirus infected Sf9 insect cells using GTP as substrate measured after 2 hrs by GTPase-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 606.1, ALogP 5.21, HBA 9, HBD 1, PSA 117.34, QED 0.3
Compound (SMILES): N#Cc1ccc(OCC(O)CCNS(=O)(=O)c2ccc(Cl)cc2Cl)cc1F
InChIKey: DSQWEZTZYLHZEY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK or HEK MSR2 cells assessed as inhibition of TRPV4 agonist GSK634775 (EC80)-induced response incubated for 10 mins
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 433.29, ALogP 3.11, HBA 5, HBD 2, PSA 99.42, QED 0.67
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CCNS(=O)(=O)c2ccc(NC(C)=O)cc2)CC1
InChIKey: KQTMTTCTCQVNRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells in presence of serotonin incubated for 60 mins
Measurement: Ki = 834 nM (pChEMBL 6.079999923706055)
Descriptors: MW 537.08, ALogP 3.54, HBA 7, HBD 3, PSA 130.83, QED 0.3
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccco2)ccc1O
InChIKey: STLBSFWSUKEUPF-GQCTYLIASA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain using Pep2 as substrate incubated for 30 mins under shaking condition in presence of CaCl2 by fluorescence assay
Measurement: IC50 = 15390 nM (pChEMBL 4.809999942779541)
Descriptors: MW 244.25, ALogP 2.89, HBA 4, HBD 1, PSA 59.67, QED 0.66
Compound (SMILES): COc1ccc2c(c1)CC(C)(C)c1c(N)ncnc1-2
InChIKey: JWHJIHHTDSIYQK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1a (unknown origin)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 255.32, ALogP 2.57, HBA 4, HBD 1, PSA 61.03, QED 0.85
Compound (SMILES): CCc1c(C(=O)NCc2c(O)ccc3cccc(O)c23)[nH]c(C)c1C(C)=O
InChIKey: KCGVENSOXCWCNF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 (N44 to E168 aa residues) by bromoKdELECT Discover assay
Measurement: Kd > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 366.42, ALogP 3.58, HBA 4, HBD 4, PSA 102.42, QED 0.52
Compound (SMILES): COCCn1cc(Nc2cc(-c3cccc(NC(=O)CC#N)c3)ncn2)cn1
InChIKey: VVTLSOHVNNDMFQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 cytoplasmic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 377.41, ALogP 2.58, HBA 8, HBD 2, PSA 117.75, QED 0.62
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(-c3ccc(Cl)cc3Br)nc2c1
InChIKey: QPFKJNQXJMHDCM-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 assessed as inhibition of agonist-induced cAMP accumulation by cAMP assay
Measurement: IC50 = 1755 nM (pChEMBL 5.760000228881836)
Descriptors: MW 352.58, ALogP 4.55, HBA 3, HBD 1, PSA 71.82, QED 0.54
Compound (SMILES): c1cnc2[nH]c(-c3n[nH]c4ccc(-c5cncc(OCCN6CCCC6)c5)cc34)cc2c1
InChIKey: YSKMZAUMSFOYGI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 424.51, ALogP 4.64, HBA 5, HBD 2, PSA 82.72, QED 0.41
Compound (SMILES): Cc1cc(N2CCC3(CCN(Cc4ccc5c(c4)OCO5)C3)C2)n2ncnc2n1
InChIKey: DDHFADGXTFDCJC-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of OGA in HEK293 cells induced with human Tau P30IL mutant assessed as increase in O-GlcNAcylated protein levels measured after 6 hrs by Hoechst 33342 dye based fluorescence analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 392.46, ALogP 2.26, HBA 8, HBD 0, PSA 68.02, QED 0.68
Compound (SMILES): Cc1ccccc1S(=O)(=O)NCC[C@H](N)COc1ccc(C#N)c(F)c1
InChIKey: PMCONDYFYURBRN-HNNXBMFYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK or HEK MSR2 cells assessed as inhibition of TRPV4 agonist GSK634775 (EC80)-induced response incubated for 10 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 377.44, ALogP 2.08, HBA 5, HBD 2, PSA 105.21, QED 0.73
Compound (SMILES): CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCCCC2)n1
InChIKey: HQWOPWDZXWHXFR-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 393.54, ALogP 3.29, HBA 5, HBD 1, PSA 61.36, QED 0.75
Compound (SMILES): O=C1C(Cl)=C(NCCCCCCNC2=C(Cl)C(=O)c3ccccc3C2=O)C(=O)c2ccccc21
InChIKey: PLWFXPZIFGWMIB-UHFFFAOYSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of human CSE using L-Cys as the substrate by tandem well based HTS assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 497.38, ALogP 4.79, HBA 6, HBD 2, PSA 92.34, QED 0.48
Compound (SMILES): CC(C)N1CCC(c2ccc(/C(=C(/CCCO)c3ccccc3)c3cccc(O)c3)cc2)CC1.Cl
InChIKey: VCYKHCGHJGYAEB-FJISBNMDSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to ERRgamma (unknown origin) by TR-FRET assay
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 455.64, ALogP 6.71, HBA 3, HBD 2, PSA 43.7, QED 0.37
Compound (SMILES): CNCCc1c(C(=O)Nc2ccc(C(=O)O)cc2)c(=O)[nH]c2c(NC)cc(F)cc12.O=C(O)C(F)(F)F
InChIKey: KJRBCQYYGDCLJF-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 109.23 nM (pChEMBL 6.960000038146973)
Descriptors: MW 412.42, ALogP 2.42, HBA 5, HBD 5, PSA 123.32, QED 0.41
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3C)CCC4)n2)ccc1-n1cnc(C)c1
InChIKey: MAWNVWBEHNFLCH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 407.5, ALogP 3.67, HBA 9, HBD 1, PSA 82.68, QED 0.54
Compound (SMILES): CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(-c4cccc(OC(F)(F)F)c4)ccn3)nn2)nn1
InChIKey: COONWMQDDZPOJM-GOSISDBHSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human GLS1 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by glutamate oxidase/horseradish peroxidase-coupled Amplex UltraRED reagent based fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 572.52, ALogP 3.54, HBA 9, HBD 2, PSA 136.81, QED 0.26
Compound (SMILES): NC(=O)Cc1cc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)cc1F
InChIKey: SGVRZSJMQKGITO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor expressed in HEK293 cells assessed as reduction in cAMP production preincubated for 10 mins followed by 3 nM A2A agonist NECA addition and measured after 30 mins by EU-cAMP tracer based TR-FRET assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 555.57, ALogP 1.47, HBA 12, HBD 2, PSA 153.81, QED 0.3
Compound (SMILES): O=C(Nc1cccnn1)N1C[C@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2C1
InChIKey: JKZPVERDGDPARF-KDURUIRLSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 incubated for 60 mins
Measurement: IC50 = 2533 nM (pChEMBL 5.599999904632568)
Descriptors: MW 449.94, ALogP 4.52, HBA 5, HBD 1, PSA 70.59, QED 0.62
Compound (SMILES): COC(=O)C1(c2nc3c(OC)ccc(-c4ccc5c(c4)COC5=O)n3n2)CC1
InChIKey: QQAGRTZRSFTYGZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 379.37, ALogP 2.28, HBA 8, HBD 0, PSA 92.02, QED 0.64
Compound (SMILES): NC1CN(c2cc(C(=O)Nc3cc4cc(-c5cnco5)ccc4cn3)ccn2)C1
InChIKey: YUPJLBUUQOSGNF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: The DYRK1A kinase assa: Briefly, recombinant DYRK1A kinase, ATP and Ser/Thr peptide 18 were prepared in 1× Kinase buffer to final concentrations of 0.19 μg/mL, 30 μM, and 4 μM respectively. The mixture was allowed to incubate with the representative compounds for one hour at room temperature. All reactions were performed in duplicate. Unphosphorylated (0% Control) and phosphorylated (100% control) forms of Ser/Thr 18 served as control reactions. Additionally, an 11-point dose-response curve of Staurosporine (1 uM top) was run to serve as a positive compound control.After incubation, Development Reagent A was diluted in Development Buffer then added to the reaction and allowed to further incubate for one hour at room temperature. The plate was read at Ex 400 Em 455 to detect the coumarin signal and Ex 400 Em 520 to measure the signal (EnVision Multilabel Plate Reader, PerkinElmer).
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 386.42, ALogP 2.68, HBA 7, HBD 2, PSA 110.17, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NCCN)cc1OCc1ccccc1
InChIKey: JZXRHSLBZKYDGV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 327.38, ALogP 1.91, HBA 4, HBD 3, PSA 93.45, QED 0.72
Compound (SMILES): CC(C)c1cccc(NC(=O)c2sc(N3CC4(COC4)C3)nc2NCC(=O)O)c1
InChIKey: IWXVUCVMGRTPRM-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of N-terminal His tagged human Pin1 expressed in Escherichia coli BL21 (DE3) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition by UV-Vis spectrophotometer analysis
Measurement: IC50 = 16830 nM (pChEMBL 4.769999980926514)
Descriptors: MW 416.5, ALogP 2.85, HBA 7, HBD 3, PSA 103.79, QED 0.64
Compound (SMILES): CN(C)c1ccc2cc(C(=O)N3CCc4[nH]c5ccccc5c4C3)[nH]c2c1
InChIKey: DFZXEKAWSCWTFZ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated for 15 to 30 mins in presence of forskolin by fluorescent method
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 358.45, ALogP 3.91, HBA 2, HBD 2, PSA 55.13, QED 0.57
Compound (SMILES): COc1cc(OC)cc(-c2ccc3c(NC(=O)c4ccccc4NC(=O)C(C)Cl)n[nH]c3c2)c1
InChIKey: LQGRIYJGZRNPHU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 478.94, ALogP 5.07, HBA 5, HBD 3, PSA 105.34, QED 0.32
Compound (SMILES): CCN(Cc1cc(N2CCN(C)CC2)nc(C)n1)C1CCCc2cccnc21
InChIKey: HQZMUPSYOFJVOG-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 380.54, ALogP 2.83, HBA 6, HBD 0, PSA 48.39, QED 0.79
Compound (SMILES): C[C@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@@]2(CC1)COc1cc(C(F)(F)F)ccc12
InChIKey: WPNANUSCDOZUBH-AYSMAOOMSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human whole blood
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 437.89, ALogP 6.45, HBA 2, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): CC(Nc1c(Cl)cnc2ncc(-c3cnc(C(C)(C)O)nc3)cc12)c1ccccc1F
InChIKey: MOPNWNJCNKYZFO-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated for 1 hr followed by fluorogenic probe addition and measured after 3 hrs by HTRF assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 437.91, ALogP 5.28, HBA 6, HBD 2, PSA 83.82, QED 0.44
Compound (SMILES): N#Cc1cnc(Nc2cc(NC[C@H]3CNCCO3)c(F)cn2)cn1
InChIKey: GGZJWOVJBMCRTH-LLVKDONJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper microfluidic assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 329.34, ALogP 1.03, HBA 8, HBD 3, PSA 107.78, QED 0.75