lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCN)OC(=O)CCCCCCCCCCC
InChIKey: RPLRNBHQTCTMRV-FQLXRVMXSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 601.94, ALogP 6.42, HBA 8, HBD 3, PSA 133.74, QED 0.06
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2ccccc2Cl)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccccc1
InChIKey: ZAZUDKHSTOUOPN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 603.04, ALogP 5.53, HBA 8, HBD 2, PSA 142.61, QED 0.21
Compound (SMILES): O=C(NS(=O)(=O)C1CC1)c1cc(Cl)c(OCCC2(F)CCN(Cc3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIKey: VOOKXELDQCVPST-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) by whole-cell patch clamp assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 581.9, ALogP 5.78, HBA 5, HBD 1, PSA 75.71, QED 0.41
Compound (SMILES): O=C(Nc1cncc(-c2ccc(F)cc2)c1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: LOASYPPGWUXMEB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 376.39, ALogP 3.88, HBA 4, HBD 2, PSA 83.98, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: GCSNQIGXDPOMLZ-KVYFAMGZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 774.98, ALogP -4.54, HBA 12, HBD 14, PSA 381.5, QED 0.02
Compound (SMILES): O=C(/N=c1/scc(-c2ccccc2)n1-c1ccccc1)c1cccs1
InChIKey: DMNILJVWHYPJJG-QZQOTICOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 362.48, ALogP 5.01, HBA 4, HBD 0, PSA 34.36, QED 0.5
Compound (SMILES): C=CCC(C)(O)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: FDKBPGLFAVXBHI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminal 6His tagged human HSP90alpha (1 to 223 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 323.39, ALogP 3.33, HBA 3, HBD 2, PSA 60.77, QED 0.85
Compound (SMILES): CC(C)(O)C#Cc1cc2c(cn1)CCN2c1ccnc(N)n1
InChIKey: YXJFYWIKMAJCFY-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of GST-tagged TTBK1 (1 to 421) (unknown origin) using DNA Topoisomerase 2-alpha-Thr1342 as substrate incubated for 15 mins followed by ATP addition and further incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 295.35, ALogP 1.27, HBA 6, HBD 2, PSA 88.16, QED 0.77
Compound (SMILES): C/C=C1/C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1CC(=O)OCCc1ccc(O)c(O)c1
InChIKey: RFWGABANNQMHMZ-MMMSKXSNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 540.52, ALogP -0.63, HBA 13, HBD 6, PSA 201.67, QED 0.13
Compound (SMILES): O=C1C(NCc2ccccc2)CCN1c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1
InChIKey: LXGLTCMUDJFNQJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 410.48, ALogP 3.49, HBA 4, HBD 2, PSA 78.09, QED 0.53
Compound (SMILES): C=C(C)C(=O)N1CCC(n2nc3c(=O)[nH]nc(N)c3c2-c2oc3ccc(C)cc3c2C)CC1
InChIKey: RWJAYVFZJWVMOL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 446.51, ALogP 3.47, HBA 7, HBD 2, PSA 123.04, QED 0.46
Compound (SMILES): Nc1ccccc1NC(=O)c1cccc(S(=O)(=O)NCC2CCN(Cc3ccccc3)CC2)c1
InChIKey: WARVWNTYSUHYHK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 478.62, ALogP 3.71, HBA 5, HBD 3, PSA 104.53, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Br)c(Nc3ccc4ccn(C)c4c3)n2)c(OC)cc1N1CCN(C)CC1
InChIKey: DKVVINNGENCATC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 280.4 nM (pChEMBL 6.550000190734863)
Descriptors: MW 591.51, ALogP 5.1, HBA 9, HBD 3, PSA 99.58, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)C[C@@H]1CCCN1C
InChIKey: MILBIPKHYWBIPY-QFIPXVFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: ASV & NPG EGFR Exon 20 Insertion Mutations: A compound's ability in selectively inhibiting EGFR exon 20 insertion mutations can be assessed using Ba/F3 cells, a murine pro-B cell line, which have been transduced with EGFR exon 20 insertions. An expression vector, pLVX-IRES puro (Clontech) coding for human EGFR exon 20 insertions NPG (H773_V774insNPG) or ASV (V769_D770insASV), was transfected into HEK293 cells by the Trans-Lentiviral ORF Packaging System (Thermo Scientific), to produce virus encoding EGFR exon 20 insertions. Ba/F3 (DSMZ) cells maintained in RPMI 1640 medium supplemented with 10% fetal bovine serum, 200 μM L-glutamine/200 μg/mL penicillin/200 μg/mL streptomycin (Life Technology) and 10 ng/mL IL-3 (R&D system), were infected by EGFR Exon20 virus and subsequently selected by puromycin (Life Technology) selection and IL-3 depletion. Ba/F3 cells expressing EGFR exon 20 insertions (named Ba/F3-EGFR-Exon20-NPG or Ba/F3-EGFR-Exon20-ASV) can proliferate in the absence of IL-3. The anti-proliferative activity of compounds were determined as follows: BaF3-EGFR-Exon20 cells (NPG or ASV) seeded in 96 well plates (2500 cells/well) were treated with test compound (dissolved in DMSO) at a series of concentrations (4-fold dilution, top concentration: 10,000 nM). The plates were incubated for 72 h in a 37° C. incubator with 5% CO2, and the number of viable cells in each well were measured indirectly by CellTiter 96® Aqueous One Solution Cell Proliferation Assay (Promega) This assay is a colorimetric method for determining the number of viable cells through measurement of their metabolic activity by detection of enzymatic conversion of tetrazolium salts into blue formazan derivatives. Reagent (20 μL) was added into each well, and the plates were returned to the incubator for 2 h. The absorbance in each well was then measured at 490 nm using an Envision plate reader (Perkin Elmer). IC50 values were calculated by determining the concentration of compound required to decrease the MTS signal by 50% comparing to the DMSO control in best-fit curves using Microsoft XLfit software or Accelrys Pipeline Pilot.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 611.75, ALogP 5.61, HBA 10, HBD 2, PSA 113.85, QED 0.17
Compound (SMILES): CN1C(=O)c2ccc(NC(=O)CSc3nc4cc5ccccc5cc4c(=O)n3-c3ccc(S(N)(=O)=O)cc3)cc2C1=O
InChIKey: DNKTWNWFBPHCAE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) incubated for 1 hrs by ELISA assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 599.65, ALogP 3.14, HBA 9, HBD 2, PSA 161.53, QED 0.13
Compound (SMILES): CC(C)Cc1c(OCCOc2cccc(/C=C/C(=O)NO)c2)ccc2c1OC(=O)CC2
InChIKey: WYFOSSAJXBEHDJ-UXBLZVDNSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 425.48, ALogP 3.71, HBA 6, HBD 2, PSA 94.09, QED 0.16
Compound (SMILES): CNC(=O)NC(=N)NCC(=O)Nc1ccccc1F.O=C(O)C(F)(F)F
InChIKey: NIVHEWBHMIYLPE-UHFFFAOYSA-N
Target: Chitinase B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Inhibition of Serratia marcescens chitinase B using MU-(GlcNAc)2 as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 267.26, ALogP 0.22, HBA 3, HBD 5, PSA 106.11, QED 0.4
Compound (SMILES): Nc1ncc(-c2cc(N3CCC(F)(F)C3)nc(N3CC4CC(C3)O4)n2)nc1OC(F)F
InChIKey: IQLAMFMVULXILA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O43283
Assay: Inhibition of recombinant N-terminal GST-tagged human LZK (9 to 114 residues) expressed in Sf21 cells assessed as reduction in substrate phosphorylation using MKK4 and ATP as substrate incubated for 1.5 hrs by HTRF analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 441.39, ALogP 1.94, HBA 9, HBD 1, PSA 102.52, QED 0.7
Compound (SMILES): Cc1ncc(-c2ccc3nc(Nc4cnn(C5CCN(C)CC5)c4)nc(OC4(C)CC4)c3n2)c(C)n1
InChIKey: YOUKZWVJRYVMNM-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) phosphorylation by cell based assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 485.6, ALogP 4.24, HBA 10, HBD 1, PSA 106.77, QED 0.43
Compound (SMILES): CC(C)Oc1nc(N)c2[nH]c(=O)n(CCCCCN3CCCCC3)c2n1
InChIKey: DVPNULTUOZDRIJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as TFN-alpha production after 24 hrs by electrochemiluminescence assay
Measurement: EC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.48, ALogP 2.15, HBA 7, HBD 2, PSA 102.06, QED 0.7
Compound (SMILES): Cc1cn(-c2cccc(C(F)(F)F)c2)c2ccc(C(=O)NS(C)(=O)=O)cc12
InChIKey: WRSMYUAIFIUQIQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q56A07
Assay: Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 396.39, ALogP 3.65, HBA 4, HBD 1, PSA 68.17, QED 0.73
Compound (SMILES): N#Cc1c[nH]c2nccc(Oc3c(F)cc(Nc4ccnc(N)n4)cc3F)c12
InChIKey: IGSCJRALLFHGQF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of His-tagged human ROCK2 expressed in Sf9 cells pre-incubated for 10 mins before S6 peptide substrate addition in presence of [33P]ATP and measured after 20 mins by scintillation counting
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 379.33, ALogP 3.62, HBA 7, HBD 3, PSA 125.53, QED 0.49
Compound (SMILES): CNC(=O)NC(=N)NCCCCN1CCCCCCOc2ccccc2CNC(=N)NC1=O
InChIKey: AALRGEOVDQNARX-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human CHIT1 using 4-methylumbelliferyl-beta-D-N,N',N''-triacetylchitotriose as substrate assessed as substrate hydrolysis by measuring inhibition constant preincubated with compound for 20 mins and measured immediately after substrate addition by fluorescence based assay relative to control
Measurement: Ki = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 460.58, ALogP 1.91, HBA 5, HBD 7, PSA 154.46, QED 0.2
Compound (SMILES): CCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(C(F)(F)F)ccc2OC)c1C
InChIKey: JRRVFRXXGUNNAM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition in rifampicin-induced receptor activation incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 504.55, ALogP 6.33, HBA 6, HBD 1, PSA 78.27, QED 0.36
Compound (SMILES): COc1cc(Nc2nc(-c3nc(-c4cccc(C#N)c4)cs3)cs2)cc(OC)c1
InChIKey: PTWISZOIGQGSSY-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 552.5 nM (pChEMBL 6.260000228881836)
Descriptors: MW 420.52, ALogP 5.57, HBA 8, HBD 1, PSA 80.06, QED 0.44
Compound (SMILES): CNC(=O)NC(=N)NCCCCCCN1CCCCCCOc2ccccc2CNC(=N)NC1=O
InChIKey: BKRKIMDTJIQNPO-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human CHIT1 using 4-methylumbelliferyl-beta-D-N,N',N''-triacetylchitotriose as substrate assessed as substrate hydrolysis by measuring inhibition constant preincubated with compound for 20 mins and measured immediately after substrate addition by fluorescence based assay relative to control
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 488.64, ALogP 2.69, HBA 5, HBD 7, PSA 154.46, QED 0.18
Compound (SMILES): O=C(OCc1cc(=O)c(O)c[nH]1)[C@H](Cc1ccccc1)NCc1ccccc1
InChIKey: TYPAFEATGBAQTG-IBGZPJMESA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate assessed as monophenolase activity
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 378.43, ALogP 2.52, HBA 5, HBD 3, PSA 91.42, QED 0.52
Compound (SMILES): CCCCNc1nc(N)nnc1OCCOC
InChIKey: VIHBVDINDVCXES-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 (unknown origin)
Measurement: EC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 241.29, ALogP 0.69, HBA 7, HBD 2, PSA 95.18, QED 0.65
Compound (SMILES): COc1ccc(-c2ocnc2-c2cc(Br)c(OC)c(OC)c2)cc1OCCCC(=O)NO
InChIKey: BPXGEDGFPFAGRC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 507.34, ALogP 4.46, HBA 8, HBD 2, PSA 112.28, QED 0.24
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3ccc(Cl)c(Cl)c3)nc2-c2ccc3[nH]ncc3c2)n1
InChIKey: SJAUZFKPCNJCLQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.35, ALogP 6.24, HBA 4, HBD 3, PSA 82.28, QED 0.3
Compound (SMILES): COCCOc1nc2c(nc1C#N)C(=O)c1ccccc1-2
InChIKey: YMUQPZVRIVWORD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.27, ALogP 1.58, HBA 6, HBD 0, PSA 85.1, QED 0.67
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3cnccc3c(N[C@@H]3CCOC3=O)c2C#N)cc1
InChIKey: UDLNTFXZFUPQKN-JOCHJYFZSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 assessed as reduction in PI4,5P2 production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by HTRF assay
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 450.5, ALogP 4.96, HBA 7, HBD 1, PSA 97.13, QED 0.41
Compound (SMILES): Cc1sc(-c2csc(Nc3cc(Cl)cc(Cl)c3)n2)nc1-c1ccccc1
InChIKey: SFRWXBFHDZIDRK-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 315.7 nM (pChEMBL 6.5)
Descriptors: MW 418.37, ALogP 7.29, HBA 5, HBD 1, PSA 37.81, QED 0.38
Compound (SMILES): O=C(Nc1cccc(-n2cc(CNc3ccc(N4CCC(O)CC4)c(C(=O)N4CCCCC4)c3)nn2)c1)c1cc(F)cc(F)c1
InChIKey: AWMIUMADZIDOLF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin)
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 615.69, ALogP 5, HBA 8, HBD 3, PSA 115.62, QED 0.26
Compound (SMILES): CC(C)=CN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: BANMEAHPJHZJKZ-JEBQAFNWSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to human sigma 2 receptor
Measurement: Ki = 1542 nM (pChEMBL 5.809999942779541)
Descriptors: MW 271.4, ALogP 3.84, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): Cc1noc(C)c1-c1ccc2[nH]c(=O)cc(NCc3ccccc3)c2c1
InChIKey: ZZEQMSXTKAJTLH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) by fluorescence based assay
Measurement: IC50 = 6770 nM (pChEMBL 5.170000076293945)
Descriptors: MW 345.4, ALogP 4.41, HBA 4, HBD 2, PSA 70.92, QED 0.57
Compound (SMILES): CN(C)C1=NC2C(Br)=C(Br)C(Br)=C(Br)C2N1CCCCCC(=O)NO
InChIKey: IXQRERSKTSHMAX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 607.97, ALogP 4.04, HBA 5, HBD 2, PSA 68.17, QED 0.27
Compound (SMILES): NC1CCN(c2c(-c3cc(Cl)cc(Cl)c3)cnc3ccccc23)CC1
InChIKey: LQQAGKUKYRVPHN-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 372.3, ALogP 5.14, HBA 3, HBD 1, PSA 42.15, QED 0.68
Compound (SMILES): c1cncc(C[C@@H]2[C@H](Oc3ccc(-c4ccc5[nH]ccc5c4)nn3)C3CCN2CC3)c1
InChIKey: ALGQHHHCUISTSF-ILBGXUMGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity to alpha4beta2 nAChR (unknown origin) assessed as dissociation constant
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 411.51, ALogP 4.1, HBA 5, HBD 1, PSA 66.93, QED 0.54
Compound (SMILES): CCN(Cc1cc(C)n(CC2CC2)c(=O)c1)c1ccc(F)cc1
InChIKey: ZDQUFHKLYMTASK-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]-HBT1 from His-tagged GluA2-AMPA receptor LBD (unknown origin) in presence of glutamate by scintillation proximity assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 314.4, ALogP 3.73, HBA 3, HBD 0, PSA 25.24, QED 0.81
Compound (SMILES): CN(C)CC1CN(C(=O)Cc2ccccc2)CCC1(O)c1ccccc1
InChIKey: PNWIRUFZUVWQGP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 1408 nM (pChEMBL 5.849999904632568)
Descriptors: MW 352.48, ALogP 2.53, HBA 3, HBD 1, PSA 43.78, QED 0.9
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cn1)N[C@@H]1CCCN(c2ccc(N3CC4(COC4)C3)cc2)C1=O
InChIKey: IVRRSRDSAQPZOO-GOSISDBHSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: cAMP Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays. A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 1.7 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 flurorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm.
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 475.47, ALogP 3.25, HBA 5, HBD 2, PSA 86.8, QED 0.71
Compound (SMILES): COc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc2[nH]ccc2c1
InChIKey: AZFJKCKOFYZDEI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 429.53, ALogP 4.21, HBA 7, HBD 3, PSA 81.34, QED 0.42
Compound (SMILES): CCn1nnc(-c2sc(-c3cccc(F)c3)nc2O)n1
InChIKey: HOVUYEIYKRUBIF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 291.31, ALogP 2.33, HBA 7, HBD 1, PSA 76.72, QED 0.8
Compound (SMILES): Cc1cc(-c2c3c(nc(C4CCCCC4)c2-c2nnn[nH]2)CCC(C(F)(F)F)C3)ccn1
InChIKey: ALFQKPZYXQRVDU-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Inhibition of human FABP5
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 442.49, ALogP 5.35, HBA 5, HBD 1, PSA 80.24, QED 0.59
Compound (SMILES): CN1CCCC1c1ccc(CNC(=O)c2cnnc(N3CC[C@]4(C3)OC(=O)Nc3ccc(Cl)c(F)c34)c2)cc1
InChIKey: LUWILBDCLREUSG-AALRHGRASA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human factor 11a using GPR-AFC as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 551.02, ALogP 4.63, HBA 7, HBD 2, PSA 99.69, QED 0.48
Compound (SMILES): CCC(=O)NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.O=C(O)C(F)(F)F
InChIKey: VNTNAMBVXPTMQO-VEIFNGETSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against recombinant human H1 receptor expressed in CHO cells incubated for 30 mins by FLIPR analysis
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 452.99, ALogP 3.63, HBA 5, HBD 1, PSA 67.23, QED 0.57
Compound (SMILES): CCN(CCN1CCCC1)S(=O)(=O)c1ccc(Nc2nnc3cc(-c4cc(Cl)ccc4O)cc(C)c3n2)cc1
InChIKey: OQGBWBIZJFJQOS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to Abl-T315I mutant (unknown origin) assessed as inhibition constant
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 567.12, ALogP 5.21, HBA 8, HBD 2, PSA 111.55, QED 0.28
Compound (SMILES): CCS(=O)(=O)N(c1ccc2c(c1)CCCN2C(=O)c1ccco1)S(=O)(=O)CC
InChIKey: QTKHHCNDODSNQM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of PMA-induced AP-1 signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 426.52, ALogP 2.38, HBA 6, HBD 0, PSA 104.97, QED 0.7
Compound (SMILES): N#Cc1ccc(-c2cnc3sc(-c4ccc(C(=O)NCCCN5CCOCC5)cc4)nn23)cc1
InChIKey: IOBRLFTZHXZWPT-UHFFFAOYSA-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 using CREB as substrate in presence of ATP by LANCE Ultra kinase assay
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 472.57, ALogP 3.45, HBA 8, HBD 1, PSA 95.55, QED 0.41
Compound (SMILES): Nc1nn(Cc2ccc(Cn3cc(F)ccc3=O)cc2)cc1C(=O)NCCOc1cccc(Cl)c1
InChIKey: KZWKGQOVLZMLEU-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibitory Activity Assay: KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluorogenic substrate H-DVal-Leu-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 495.94, ALogP 3.32, HBA 7, HBD 2, PSA 104.17, QED 0.35
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3ccccc3COC)cc2)nc2cnccc12)C(N)=O
InChIKey: PSRRTGDKBPSMIB-HSZRJFAPSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of human PIP4K2A in human THP-1 cells assessed as increase in Akt phosphorylation at Ser473 residue incubated for 2 hrs by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 451.53, ALogP 4.66, HBA 6, HBD 2, PSA 113.92, QED 0.4
Compound (SMILES): COc1ccc(-n2nc(C(=O)N3CCCN(C)CC3)c3c2CCOC3)cc1
InChIKey: NEFAWNHJRLNQCL-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human fibroblast
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 370.45, ALogP 1.73, HBA 6, HBD 0, PSA 59.83, QED 0.82
Compound (SMILES): Cc1cccc(Nc2cc(Nc3ccccc3Cl)c(C(N)=O)cn2)n1
InChIKey: OYWNKAAPXTYEBN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-fused JAK1 (866 to 1154 residues)(unknown origin) using FITC-Ahr-KKSRGDYMTMQIG-NH2 peptide as substrate incubated for 30 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 353.81, ALogP 4.02, HBA 5, HBD 3, PSA 92.93, QED 0.64
Compound (SMILES): O=C(Nc1cnccc1N1CCC(F)(F)CC1)c1ccnn2cc(-c3ccccc3)nc12
InChIKey: FHAJBKJRGWQUEK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau 4R1N phosphorylation (unknown origin) at S396 residue transfected in human U2OS cells coexpressing GFP-tagged beta catenin incubated overnight by high content imaging assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 434.45, ALogP 4.28, HBA 6, HBD 1, PSA 75.42, QED 0.52
Compound (SMILES): COc1cccc2ccc(C(=O)NCc3ccc(C(=O)NO)cc3)nc12
InChIKey: PKWQVPMUGMNEBZ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys(Ac)-AMC or Boc-Lys(Tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 351.36, ALogP 2.29, HBA 5, HBD 3, PSA 100.55, QED 0.48
Compound (SMILES): CN1CCC(n2cc(Nc3nc(OC4(C)CC4)c4nc(-c5cn(C)cn5)ccc4n3)cn2)CC1
InChIKey: VJLVHOVSPOSAPV-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) phosphorylation by cell based assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 459.56, ALogP 3.56, HBA 10, HBD 1, PSA 98.81, QED 0.47
Compound (SMILES): O=C(Nc1cnccc1-c1ccccc1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: LJUDIYPNWBIDNH-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta type (unknown origin) by Ambit kinase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.4, ALogP 3.74, HBA 4, HBD 2, PSA 83.98, QED 0.73
Compound (SMILES): O=C1CC2CCc3ccsc3C2=NN1CN1CCN(Cc2ccccc2)CC1
InChIKey: KBZBQWNBLHHFJW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 394.54, ALogP 3.02, HBA 5, HBD 0, PSA 39.15, QED 0.8
Compound (SMILES): N=C1/C(=N\Nc2ccc(Cl)cc2)C(N)=NN1c1ccc(S(N)(=O)=O)cc1
InChIKey: HKAIASHUPOJOEI-NGOZOIBASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) after 5 mins by colorimetric method
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 391.84, ALogP 1.52, HBA 7, HBD 4, PSA 150.02, QED 0.58
Compound (SMILES): N#Cc1ccccc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC(N)CC3)c2c1
InChIKey: ICTQHAFVCTVMSW-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 440.5, ALogP 5.65, HBA 4, HBD 1, PSA 65.94, QED 0.45
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(N3CN4CCC3CC4)CC2)c(C)c1
InChIKey: GVTSQCWXGPYGBL-UHFFFAOYSA-N
Target: 7-dehydrocholesterol reductase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBM7
Assay: Inhibition of DHCR7 (unknown origin)
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 377.55, ALogP 2.5, HBA 4, HBD 0, PSA 43.86, QED 0.81
Compound (SMILES): O=C(CCCCCCNC(=O)C(O)(O)C(F)(F)F)Nc1ccc(Br)cc1
InChIKey: LGDVXYJRPBFZAJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) incubated for 3 hrs by chemiluminescent assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 441.24, ALogP 2.7, HBA 4, HBD 4, PSA 98.66, QED 0.35
Compound (SMILES): CCn1nc(C(=O)O)cc1C1CC(c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2C)=NO1
InChIKey: QGSRIGHRKKZXNM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR in HEK293T cells by steady-glo luciferase assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 581.46, ALogP 7.19, HBA 8, HBD 1, PSA 111.97, QED 0.22
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3ccccc3NC)cc2)nc2cnccc12)C(N)=O
InChIKey: XIZBITMDKFKYLC-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of human PIP4K2A in human THP-1 cells assessed as increase in Akt phosphorylation at Ser473 residue incubated for 2 hrs by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 436.52, ALogP 4.55, HBA 6, HBD 3, PSA 116.72, QED 0.39
Compound (SMILES): C#CCOc1ccccc1-c1csc(-c2csc(Nc3cc(OC)cc(OC)c3)n2)n1
InChIKey: MFDBOLZWHCCVSL-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 449.56, ALogP 5.71, HBA 8, HBD 1, PSA 65.5, QED 0.35
Compound (SMILES): CCOC(=O)c1ccc(N2NC(c3ccc([N+](=O)[O-])cc3)/C(=N/Nc3ccc(S(=O)(=O)O)cc3)C2=O)cc1
InChIKey: XKRLRKPWCOJNPU-ROMGYVFFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 539.53, ALogP 3.08, HBA 10, HBD 3, PSA 180.54, QED 0.17
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)C[S@@+]1C[C@@H](O)[C@H]1OC(c2ccc(C(F)(F)F)cc2)OC[C@H]1O.[Cl-]
InChIKey: CAJKDVQRLKYDKS-NJJBDQDQSA-M
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of maltase in rat small intestinal brush border membrane vesicles using maltose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 441.44, ALogP -0.44, HBA 7, HBD 5, PSA 119.61, QED 0.39
Compound (SMILES): COc1cc(C[C@H]2CCC[C@H](c3ccccc3O)N2)c(OC)cc1C#N
InChIKey: BMKLECQCTZESQX-SJLPKXTDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2AR (unknown origin) stably expressed in HEK293 cells measured after 1 hr by fluorescence based Ca2+/Fluo-4 assay
Measurement: EC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 352.43, ALogP 3.71, HBA 5, HBD 2, PSA 74.51, QED 0.86
Compound (SMILES): CC[C@H]1Nc2ccc3ncc(n3n2)C(=O)NC2(CC2)COc2ccc(F)cc21
InChIKey: UKARBUWRZANCDT-CQSZACIVSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK G1202R mutant (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 381.41, ALogP 3.09, HBA 6, HBD 2, PSA 80.55, QED 0.68
Compound (SMILES): COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(C(=O)Oc2ccccc2)c(-c2c[nH]c3ccccc23)n1
InChIKey: PTQTXSUYGYJJKM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) using TK-substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 10 mins by HTRF assay
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 562.67, ALogP 6.13, HBA 8, HBD 2, PSA 95.61, QED 0.17
Compound (SMILES): O=CN(O)C(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)[C@@H](O)CO
InChIKey: UWWZSLPTPKEDCJ-DJNXLDHESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) by fluorimetric assay
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 465.4, ALogP 1.72, HBA 8, HBD 3, PSA 133.6, QED 0.27
Compound (SMILES): Cc1ccc(-n2c(-c3cc4c([nH]c5ccccc54)c(-c4cccc(O)c4)n3)n[nH]c2=S)cc1
InChIKey: GZYOWXDJOGQSKU-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of Topoisomerase 1 (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 449.54, ALogP 6.31, HBA 5, HBD 3, PSA 82.52, QED 0.28
Compound (SMILES): Cc1csc(OC[C@@H]2CN(Cc3cn4ccccc4n3)CCO2)n1
InChIKey: DIPYPRUXIOSZCG-HNNXBMFYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from D4 receptor in HEK293 cell membrane
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 344.44, ALogP 2.38, HBA 7, HBD 0, PSA 51.89, QED 0.71
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(-c4ccnc(N5CCOCC5)c4)c3c2)C(C)(C)n2nnnc2N1C
InChIKey: VTISWVCQZDZSAV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 500.57, ALogP 2.55, HBA 10, HBD 2, PSA 129.98, QED 0.43
Compound (SMILES): O=C(c1ccc2ccccc2c1)c1cn2c3c(cccc13)OCC2CN1CCOCC1
InChIKey: IQGJCOJEGLLVSE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 412.49, ALogP 4.29, HBA 5, HBD 0, PSA 43.7, QED 0.47
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2C3C=CCc4[nH]cc(c43)C[C@H]2N(C(=O)Nc2ccccc2)C1
InChIKey: ZJYPSNOBFDTBFM-ZBOFDPRTSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from CXCR3 in human PBMC cells
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 430.55, ALogP 4.09, HBA 2, HBD 2, PSA 68.44, QED 0.72
Compound (SMILES): Cc1cn(-c2ccc(F)cc2)c2ccc(C(=O)NS(C)(=O)=O)cc12
InChIKey: ZHYFENVYUKWFHL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q56A07
Assay: Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 346.38, ALogP 2.77, HBA 4, HBD 1, PSA 68.17, QED 0.79
Compound (SMILES): CN1C(=S)N(C2CCCCC2)C(=O)/C1=C\c1ccc(N(C)C)cc1O
InChIKey: RHINPLABJJMGEG-LFIBNONCSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 359.5, ALogP 3.19, HBA 4, HBD 1, PSA 47.02, QED 0.66
Compound (SMILES): CC(=O)NCc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: AQVLOPBRNWYJSU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin)
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 377.49, ALogP 3, HBA 5, HBD 1, PSA 72.47, QED 0.75
Compound (SMILES): CN(CCCCCCCCCCCCn1cc(C=O)c2cc(O)ccc21)Cc1cccc(O)c1
InChIKey: FSMMMQWAIKAMQM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using ATCI and BTCI as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 464.65, ALogP 6.9, HBA 5, HBD 2, PSA 65.7, QED 0.18
Compound (SMILES): CC(O)(c1ccccc1)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: JQFGMYHNSMPVPV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin)
Measurement: IC50 = 39920 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.43, ALogP 3.8, HBA 3, HBD 2, PSA 60.77, QED 0.75
Compound (SMILES): CS(=O)(=O)NCC1(c2ccc(N3CCC[C@@H](NC(=O)Nc4ccc(C(F)(F)F)cc4)C3=O)cc2)CC1
InChIKey: JDDRAJKHGUOCAL-HXUWFJFHSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays: A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 1.7 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 flurorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm. A calibration curve was constructed with an external cAMP standard at concentrations ranging from 1 μM to 0.1 pM by plotting the fluorescent intensity ratio from 665 nm emission to the intensity from the 590 nm emission against cAMP concentrations. The potency and activity of a compound to inhibit cAMP production was then determined by fitting to a 4-parametric logistic equation from a plot of cAMP level versus compound concentrations.
Measurement: EC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 524.57, ALogP 3.6, HBA 4, HBD 3, PSA 107.61, QED 0.51
Compound (SMILES): CC1CN1c1cc(O)c2nc(N)sc2c1
InChIKey: PHBIAWCGMOCBGF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-36 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L73
Assay: Inhibition of NSD1 SET domain (1852 to 2105 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 1 hrs followed by HMT-35-179 and 3H-SAM addition and measured after 1 hrs by radiometric HMT assay
Measurement: IC50 = 1400000 nM (pChEMBL 2.8499999046325684)
Descriptors: MW 221.28, ALogP 1.79, HBA 5, HBD 2, PSA 62.15, QED 0.72
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)COc1ccc(Cl)cc1Cl
InChIKey: HKJKOHDJUKCNRG-ZEAPZOAHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV-2 main protease transfected in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 496.39, ALogP 2.21, HBA 5, HBD 2, PSA 104.81, QED 0.54
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NCCCCCNC(=O)[C@H](C)S
InChIKey: IMIDYBQMXWFUIG-AWEZNQCLSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full length recombinant HDAC2 expressed in baculovirus infected Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.49, ALogP 2.98, HBA 5, HBD 3, PSA 84.23, QED 0.46
Compound (SMILES): O=C(N[C@H]1CCNC1=O)c1cnc2cc(C3CC3)ncc2c1
InChIKey: PBTVTOUOBIGPBV-LBPRGKRZSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 296.33, ALogP 1.13, HBA 4, HBD 2, PSA 83.98, QED 0.89
Compound (SMILES): O=C(c1ccco1)N1CCN(c2nc(CCl)nc3sc4c(c23)CCCC4)CC1
InChIKey: WYBKXOCDEQHHRB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 90 mins by liquid scintillation spectrometry analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 416.93, ALogP 3.86, HBA 6, HBD 0, PSA 62.47, QED 0.61
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3cncc(Cl)c3c(N[C@H](CC)C(N)=O)c2C#N)cc1
InChIKey: QFMIEIPPPNOUGA-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 assessed as reduction in PI4,5P2 production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 485.98, ALogP 5.56, HBA 6, HBD 2, PSA 113.92, QED 0.34
Compound (SMILES): CC(=O)N1c2cnc(NC(=O)OCc3cccc(Cl)c3)nc2C2(CCC(F)(F)CC2)C1(C)C
InChIKey: IANQKTUEKNCKCB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Antagonist activity at human TSHR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 2 hrs by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 478.93, ALogP 5.47, HBA 5, HBD 1, PSA 84.42, QED 0.63
Compound (SMILES): CC1CN(c2ccncc2NC(=O)c2ccnn3cc(-c4ccccc4)nc23)CCO1
InChIKey: MENVSADYTLLXLP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau 4R1N phosphorylation (unknown origin) at S396 residue transfected in human U2OS cells coexpressing GFP-tagged beta catenin incubated overnight by high content imaging assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 414.47, ALogP 3.27, HBA 7, HBD 1, PSA 84.65, QED 0.55
Compound (SMILES): COc1ccc(-[n+]2ccc3c4ccccc4n(C)c3c2)cc1
InChIKey: NMBBYUYGEOQGLX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 289.36, ALogP 3.62, HBA 2, HBD 0, PSA 18.04, QED 0.52
Compound (SMILES): CCCCCCCCCCCC1=CC(=O)C=CC1=O
InChIKey: CJKAOSXSHTYWOT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AchE
Measurement: IC50 = 7910 nM (pChEMBL 5.099999904632568)
Descriptors: MW 262.39, ALogP 4.54, HBA 2, HBD 0, PSA 34.14, QED 0.43
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc(C)c1Cc1ccc(CNC)cc1OC
InChIKey: UJUHZNWYTLXOOW-INIZCTEOSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight
Measurement: EC50 = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 373.5, ALogP 2.26, HBA 7, HBD 4, PSA 105.32, QED 0.51
Compound (SMILES): Fc1ccc(OC[C@@H]2CN(Cc3cn4ccccc4n3)CCO2)cc1F
InChIKey: IYPLGFSKAOXCFI-INIZCTEOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 359.38, ALogP 2.89, HBA 5, HBD 0, PSA 39, QED 0.7
Compound (SMILES): C=C(O)C1(CN2C[C@H](CN3CCC(c4c(C)c(C5CCC5)nn4CC)CC3)[C@@H](c3cccc(F)c3)C2)CCCC1
InChIKey: JVQVOPGMYSEUJU-IGYGKHONSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of Arginase I (unknown origin) by ThioOrnithine Generating enzymatic assay
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 548.79, ALogP 7.15, HBA 5, HBD 1, PSA 44.53, QED 0.34