lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCc1ccc2c(c1)C1(CCN(C(=O)c3cccc(-c4cccc(B(O)O)c4)c3)CC1)CO2
InChIKey: JSAYYPQWKPHCGN-UHFFFAOYSA-N
Target: Tryptase beta-2 (SINGLE PROTEIN), Mus musculus
UniProt: P21845
Assay: Inhibition of mouse MCP6 pre-incubated for 3 hrs before N-tert-butoxycarbonyl-Gln-Ala-Arg-AMC substrate addition and measured every 30 secs for 15 mins by spectrometry
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 442.32
Compound (SMILES): O=C1NC(=O)c2ccccc2/C1=C/c1cnn(Cc2ccccc2)c1
InChIKey: MCBZRFHQVRXPJX-ZDLGFXPLSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 329.36, ALogP 2.74, HBA 4, HBD 1, PSA 63.99, QED 0.59
Compound (SMILES): COc1ccc(-c2cc3cc(OC)ccc3nc2Nc2ccc(NC(=O)CN3CCCCC3)cc2)cc1
InChIKey: GNKJGMOLXYIYKF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged VEGFR2 cytoplasmic domain (789 to 1356 residues) expressed in baculovirus expression system measured after 1 hr by HTRF assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 496.61, ALogP 6.09, HBA 6, HBD 2, PSA 75.72, QED 0.31
Compound (SMILES): CNC(=O)Nc1cc(Oc2cncc(C)c2)c([C@H]2C[C@@H]2C(C)(C)O)cn1
InChIKey: OTYIASMQWWGGNE-HIFRSBDPSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose as substrate in presence of NAD+ by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 356.43, ALogP 3.2, HBA 5, HBD 3, PSA 96.37, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: RAOIJOXJKWBKKP-DWFMAVAZSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 3772.31
Compound (SMILES): Cc1[nH]c2ccc(-c3nnc(SCC(=O)N4CCCC4)o3)cc2c1C
InChIKey: FPWREJUPNDRLDZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin)
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 356.45, ALogP 3.55, HBA 5, HBD 1, PSA 75.02, QED 0.72
Compound (SMILES): CN1CCc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2C1=O
InChIKey: VGEVSSOFAJPIPC-UHFFFAOYSA-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 expression system using H-KKARFSRFAGSSPSQSSMVAR peptide as substrate after 90 mins by fluorescence polarisation assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 406.45, ALogP 1.45, HBA 7, HBD 1, PSA 92.07, QED 0.71
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)SCC12CC(F)(F)C2
InChIKey: NHIZASHNRARLRK-GOSISDBHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (1 to 454 residues) (unknown origin) using Mca-APP Swedish Lys-Met/Asn-Leu mutant-Dnp quencher as substrate by fluorescence assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 469.46, ALogP 3.87, HBA 7, HBD 2, PSA 102.49, QED 0.64
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: JNHNGHLXGCMBAF-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 536.4, ALogP 1.97, HBA 8, HBD 1, PSA 125.67, QED 0.43
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)C(CC)CC
InChIKey: CBCOCXRADCIVRP-DMTNHVFBSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 760.79, ALogP 3.2, HBA 11, HBD 6, PSA 268.18, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CN)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: TUDUWFJYECBDHD-HNTURROLSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF (unknown origin) by intrinsic tryptophan fluorescence assay
Measurement: Kd = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 2163.58
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2ccccc2F)c1
InChIKey: HYSIPLFQMVCLCZ-LJQANCHMSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 429.49, ALogP 3.34, HBA 4, HBD 3, PSA 98.74, QED 0.16
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCCOc1ccc3c(C)c(C)c(=O)oc3c1)CC2
InChIKey: KKHBQYDECRQPOM-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by spectrofluorimetric method
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 451.56, ALogP 5.03, HBA 6, HBD 0, PSA 61.14, QED 0.34
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(C4=CCC5(CC4)OCCO5)cc3n2)cc1Cl
InChIKey: BYNCYJSUGQWSCS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 63.3 nM (pChEMBL 7.199999809265137)
Descriptors: MW 426.9, ALogP 4.98, HBA 6, HBD 0, PSA 54.22, QED 0.59
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccc(C(F)(F)F)cc12
InChIKey: OXYHUBVDQBPAQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting method
Measurement: Ki = 4365 nM (pChEMBL 5.360000133514404)
Descriptors: MW 279.26, ALogP 4.07, HBA 2, HBD 1, PSA 33.61, QED 0.75
Compound (SMILES): CC[C@@]12CCCN3CCc4c([nH]c5ccccc45)[C@]31N(Cc1cn(Cc3ccccc3)nn1)C(=O)C2
InChIKey: RASNSQALOJWHCP-URLMMPGGSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human Gq-coupled HCRTR2 expressed in CHOK1 cells assessed as inhibition in Orexin A-induced beta-arrestin 2 recruitment incubated for 30 mins followed by Orexin A addition and measured after 90 or 180 mins by pathhunter beta-arrestin assay
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 480.62, ALogP 4.44, HBA 5, HBD 1, PSA 70.05, QED 0.46
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1OCc1ccc(C(=O)NO)cc1
InChIKey: PSQAHWZVVLFQTH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4 bromodomain (unknown origin) using biotinylated histone H4KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 490.59, ALogP 3.95, HBA 7, HBD 3, PSA 107.55, QED 0.29
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SCC(=O)Nc3c(C)cccc3C)n2)cc1
InChIKey: PBUWJCLHMWFTDA-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDHA assessed as conversion of pyruvate to lactate measuring disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 = 22470 nM (pChEMBL 4.650000095367432)
Descriptors: MW 509.63, ALogP 6.65, HBA 6, HBD 1, PSA 84.24, QED 0.27
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3Cl)c([N+](=O)[O-])cnc2cc1OCCCN(C)Cc1ccccc1
InChIKey: XZSLQILWDCENBN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 58740 nM (pChEMBL 4.230000019073486)
Descriptors: MW 541.44, ALogP 7.1, HBA 7, HBD 1, PSA 89.76, QED 0.12
Compound (SMILES): Cn1c2c(cc(C(=O)Nc3cc(C#N)ccc3N3CCC(Oc4ccc(F)cc4F)CC3)c1=O)CCCC2
InChIKey: TVWISBHDAROWDB-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 518.56, ALogP 4.71, HBA 6, HBD 1, PSA 87.36, QED 0.53
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cn1cc(C)cn1
InChIKey: QFFDFNDUCBUKSK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 417.47, ALogP 2.64, HBA 8, HBD 2, PSA 112.88, QED 0.52
Compound (SMILES): Brc1ccc2nc(-c3ccc4nccn4c3)c(NC3CCCCC3)n2c1
InChIKey: UDECLISAMFVFAC-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant TRIM24 (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 410.32, ALogP 5.16, HBA 5, HBD 1, PSA 46.63, QED 0.51
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(Cc2ccc(Cl)cc2)c2cc(OC)ccc12
InChIKey: VWVDPZYMTKEGDZ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) (catalytic domain 157 to 852 residues) expressed in Escherichia coli BL21 using H3K4me1 as substrate incubated for 1 hr by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.86, ALogP 4.11, HBA 5, HBD 1, PSA 60.69, QED 0.52
Compound (SMILES): Cc1c(C(=O)N2CC3CC2C[C@@H]3C#N)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: NSAMVJPNOIJLLJ-PNESKVBLSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 363.38, ALogP 0.89, HBA 7, HBD 1, PSA 112.08, QED 0.73
Compound (SMILES): CCCOc1nnc(NCc2ccc3c(-c4cccc(C(N)=S)c4)cn(C4CCN(S(C)(=O)=O)CC4)c3c2)s1
InChIKey: FIDJDWLPPDOVHE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 584.79, ALogP 4.79, HBA 9, HBD 2, PSA 115.37, QED 0.26
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1ccccc1CC
InChIKey: KDPMIEIICMYCEQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human His-tagged FGFR1 (308 to 731 residues) expressed in baculovirus expression system using tyrosine-4 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.71, ALogP 5.65, HBA 8, HBD 4, PSA 114.52, QED 0.18
Compound (SMILES): CCCCS(=O)(=O)Nc1ccccc1C(=O)NC(CC)c1ccc(OC)nc1
InChIKey: BFQMQSIBOHOPCY-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of human TASK1 expressed in Xenopus oocytes by whole cell voltage clamp assay
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 405.52, ALogP 3.51, HBA 5, HBD 2, PSA 97.39, QED 0.63
Compound (SMILES): O=C(O)c1ccc(-c2cn(Cc3c(F)cccc3F)nn2)cc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: ASFGROCGHSRGPC-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 524.94, ALogP 6.09, HBA 6, HBD 2, PSA 97.11, QED 0.28
Compound (SMILES): O=S(=O)(CCCl)N/N=C(\c1ccccc1)c1ccc(O)cc1
InChIKey: RXEGCWQUNPTZJE-BMRADRMJSA-N
Target: Bacterial urease (PROTEIN COMPLEX), Bacteria
UniProt: Q03284
Assay: Inhibition of bacterial urease using urea as substrate preincubated for 15 mins followed by substrate addition by ELISA
Measurement: IC50 = 55040 nM (pChEMBL 4.260000228881836)
Descriptors: MW 338.82, ALogP 2.3, HBA 4, HBD 2, PSA 78.76, QED 0.48
Compound (SMILES): O=C(Nc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)s1)C1CCN(Cc2ccccc2C(F)(F)F)CC1
InChIKey: NHJYZIKZNHPFGM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 590.5, ALogP 8.65, HBA 4, HBD 1, PSA 45.23, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(=CC#Cc3cccc(C)n3)CC2)cc1
InChIKey: ZMSMHRWTKJCWBW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 using 7-benzyloxy-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 382.49, ALogP 3.16, HBA 4, HBD 0, PSA 59.5, QED 0.77
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(C(Cc3c[nH]c4ccccc34)C(=O)O)C2=O)ccc1OCc1ccccc1
InChIKey: KYQBPAYXNKPITQ-WGARJPEWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant GST-tagged PTP1B expressed in Escherichia coli BL21 (DE3) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 5770 nM (pChEMBL 5.239999771118164)
Descriptors: MW 544.65, ALogP 5.65, HBA 6, HBD 2, PSA 91.86, QED 0.21
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ccc(C(=O)N3CCc4ccccc43)n2)n1
InChIKey: DLJNLXYTKXSZSO-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 321.34, ALogP 1.47, HBA 5, HBD 1, PSA 83.88, QED 0.77
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cccnc4F)cc3s1)CCNC2
InChIKey: CIQWCMCHLIHIIM-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.65, ALogP 4.44, HBA 8, HBD 3, PSA 88.17, QED 0.23
Compound (SMILES): CC(=O)N[C@H]1[C@H](Oc2cccc(C#N)c2-c2cccc(NS(C)(=O)=O)c2)O[C@H](CO)[C@H](O)[C@@H]1O
InChIKey: ZXIMITHQJMBBMH-MIUGBVLSSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Inhibition of Escherichia coli C-terminal 6x-His-tagged biotinylated FmlH lectin domain expressed in Escherichia coli periplasm assessed as reduction in binding to desialylated bovine submaxillary mucin after 1 hr by ELISA
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 491.52, ALogP -0.08, HBA 9, HBD 5, PSA 178.21, QED 0.35
Compound (SMILES): COc1ccc(-c2c(Nc3ncc(C#N)cn3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: AZSOHMDLDOEJPL-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 511.55, ALogP 5.44, HBA 8, HBD 2, PSA 120.99, QED 0.31
Compound (SMILES): Cc1c(C(=O)N2CCCC(F)(F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: MOVNKHWZJCXDLA-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 376.37, ALogP 1.78, HBA 6, HBD 1, PSA 88.29, QED 0.74
Compound (SMILES): COCCOc1ccccc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: XWVXIHGMEYLOBZ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in rat C6BU-1 cells measured up to 3 mins by Fluo-3/AM dye-based fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 491.61, ALogP 5.96, HBA 6, HBD 1, PSA 76.07, QED 0.39
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)C(Cl)=C(Cl)Cl)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIKey: AHELACCQKKUJJR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using substrate-biotin by ELISA-based mobility shift assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 602.95, ALogP 6.21, HBA 8, HBD 2, PSA 87.55, QED 0.21
Compound (SMILES): Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc(O)c(F)c1
InChIKey: JAXGIXGHVMPCQX-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 411.44, ALogP 5.18, HBA 4, HBD 2, PSA 70.39, QED 0.43
Compound (SMILES): CC(=O)O.NCc1cc(N2CCN(C(=O)Nc3ccccc3)CC2)ncn1
InChIKey: IDBNOZKGWUFDSQ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 312.38, ALogP 1.29, HBA 5, HBD 2, PSA 87.38, QED 0.89
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)c1ccc(C(=O)O)c(NC(=O)c2sc3ccccc3c2Cl)c1
InChIKey: CUPOFEFESBEKPH-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 509.03, ALogP 6.06, HBA 4, HBD 3, PSA 95.5, QED 0.39
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)cc1)Nc1ncc([N+](=O)[O-])s1
InChIKey: ICRIKLQVVURTQX-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) incubated up to 1 hr in presence of fluorescent protein substrate by FRET-based-LC3 cleavage assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 346.29, ALogP 3.39, HBA 5, HBD 2, PSA 97.16, QED 0.65
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N/N=C\c2cccc(C(=O)O)c2)ccc1C(=O)O
InChIKey: ZPHAURPRJQDKOS-FMCGGJTJSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 405.41, ALogP 3.25, HBA 5, HBD 3, PSA 120.99, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O)[C@@H](C)O)C(C)C
InChIKey: XSEARXQOUBKJTK-NTWMGSNSSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1520.76
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCC[C@H](NCC5CCN(C(=O)OC(C)(C)C)CC5)C4)cc3n2)cc1Cl
InChIKey: XROMLJHKAUQVKB-QFIPXVFZSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 584.16, ALogP 5.88, HBA 8, HBD 1, PSA 80.57, QED 0.37
Compound (SMILES): CCCN(C)CCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2
InChIKey: SZEMBAXHEQUCOC-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.68, ALogP 5.46, HBA 6, HBD 1, PSA 48.47, QED 0.49
Compound (SMILES): Cc1csc2ccc(-c3cc(Nc4cnccc4C(=O)N[C@@H]4CCN(C)C4)cc4nccnc34)cc12
InChIKey: GOUSCGHKFHAZCQ-LJQANCHMSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 494.62, ALogP 5.39, HBA 7, HBD 2, PSA 83.04, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)[C@H](CCc1c[nH]c3cc(F)ccc13)N(C=O)CC2
InChIKey: RBONXQJLLSKVHK-FQEVSTJZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D catalytic domain using [3H]cAMP as substrate measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 382.44, ALogP 4.01, HBA 3, HBD 1, PSA 54.56, QED 0.66
Compound (SMILES): CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCCCCCCC(=O)NO)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
InChIKey: XRVHYBBFEIGUQI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 cells preincubated for 5 mins followed by biotinylated H3K9-Ac substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 927.52, ALogP 9.08, HBA 12, HBD 5, PSA 212.13, QED 0.02
Compound (SMILES): COc1cc(/C=N/NC(=O)CCC(C)O)ccc1O
InChIKey: HYXAJALOTXIRBF-RIYZIHGNSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: Inhibition of RAD52 (unknown origin) assessed as reduction in RAD52-ssDNA interaction using Cy3-dT30-Cy5 ssDNA by FRET assay
Measurement: IC50 = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 266.3, ALogP 1.01, HBA 5, HBD 3, PSA 91.15, QED 0.53
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc2c(O)cccc12
InChIKey: VRLWXSPFJAKDKE-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Non-competitive inhibition of N-terminal His6-tagged human CDC25B (377 to 550 residues) expressed in Escherichia coli BL21(DE3) cells using OMFP as substrate by double reciprocal Lineweaver-Burk plot analysis
Measurement: Ki = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 279.3, ALogP 3.99, HBA 3, HBD 3, PSA 69.56, QED 0.68
Compound (SMILES): C[S+]([O-])c1ncccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NC[C@H]2CC[C@H](O)CC2)C(C4)C3)n1
InChIKey: HROBXMWSFAAZGJ-XLHOENKNSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant human full length PKCtheta using biotin-labelled STK substrate-1 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 563.77, ALogP 3.84, HBA 9, HBD 4, PSA 141.84, QED 0.32
Compound (SMILES): CC(C)C/C=N/c1c(C#N)c2n(c1C(=O)Nc1ccc(Br)cc1)CCC2
InChIKey: PHKLPPLFTQEZFS-AUEPDCJTSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 using arachidonic acid as substrate incubated for 2 mins by ELISA method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.32, ALogP 5.07, HBA 4, HBD 1, PSA 70.18, QED 0.7
Compound (SMILES): CCCCCCCCCCn1cc(C[C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)nn1
InChIKey: ATWVCNSBEXAUNR-UJXKYUOASA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Aquifex aeolicus (strain VF5)
UniProt: O66465
Assay: Inhibition of MraY in Aquifex aeolicus
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 596.68, ALogP -1.08, HBA 14, HBD 6, PSA 220.2, QED 0.13
Compound (SMILES): N#CN1CC[C@@H](N2CCN(c3cc(-c4ccccc4)n[nH]3)S2(=O)=O)C1
InChIKey: PWHNFTSVTUEOAF-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 358.43, ALogP 1, HBA 5, HBD 1, PSA 96.33, QED 0.83
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5cc(C(F)(F)F)ccc5F)c(F)c4)c12)CCC3
InChIKey: QYFPUSKVVNKIFL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 487.43, ALogP 4.97, HBA 5, HBD 2, PSA 85.83, QED 0.4
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(C(=O)O)cc1
InChIKey: SFBLOCOVAHJNDL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR (unknown origin) expressed in HepG2 cells co-expressing pSG5RXR/pGL4.70 after 24 hrs post transfection by luciferase reporter gene assay
Measurement: EC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 406.27, ALogP 6.05, HBA 4, HBD 1, PSA 72.56, QED 0.54
Compound (SMILES): Cc1c(C(=O)N2CCC3(CC2)CC3)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: YNLXSTRUMFCODL-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 353.43, ALogP 1.77, HBA 5, HBD 1, PSA 83.88, QED 0.89
Compound (SMILES): NNc1nc2ccccc2c2nc(N)nn12
InChIKey: KBTBKQBREMLRON-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of rat cortex adenosine A1 receptor using [3H]CCPA measured after 90 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 215.22, ALogP 0.15, HBA 7, HBD 3, PSA 107.15, QED 0.39
Compound (SMILES): NC(=S)c1cccc(-c2cn(Cc3ccc[nH]3)c3cc(CO)ccc23)c1
InChIKey: LQVJOWDUJHGPCG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 361.47, ALogP 3.81, HBA 3, HBD 3, PSA 66.97, QED 0.47
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1Cc1ccccc1
InChIKey: QETXFSRFIKPTQR-DTZQCDIJSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 492.31, ALogP -0.99, HBA 10, HBD 5, PSA 197.75, QED 0.28
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O
InChIKey: OQVCGCAONJVZHC-NNHOYYKVSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2581.99
Compound (SMILES): O=[N+]([O-])c1ccc(N(Cc2ccccc2)n2cnnc2)cc1-c1ccccc1
InChIKey: SVOHWISBUPWPGM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-trifluoromethylcoumarin as substrate incubated for 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 30.19 nM (pChEMBL 7.519999980926514)
Descriptors: MW 371.4, ALogP 4.32, HBA 6, HBD 0, PSA 77.09, QED 0.37
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1cccc(OC(F)(F)F)c1
InChIKey: WVTSCZLQOATXFT-QRWMCTBCSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of Cal1 (unknown origin)
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 477.44, ALogP 1.86, HBA 5, HBD 2, PSA 118.8, QED 0.53
Compound (SMILES): CCCOc1cc(F)cc(C(=O)NNS(=O)(=O)c2ccccc2)c1
InChIKey: FYQBFHKJLVHEEN-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 352.39, ALogP 2.24, HBA 4, HBD 2, PSA 84.5, QED 0.75
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(Cc2ccc(Cl)nc2)c2ccc(Cl)cc12
InChIKey: SXBSBFUWAYRGTP-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) (catalytic domain 157 to 852 residues) expressed in Escherichia coli BL21 using H3K4me1 as substrate incubated for 1 hr by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: IC50 = 8344 nM (pChEMBL 5.079999923706055)
Descriptors: MW 403.26, ALogP 4.15, HBA 5, HBD 1, PSA 64.35, QED 0.4
Compound (SMILES): C[C@H](CC(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)NC(=O)[C@@H]1CC[C@@H](NC(=O)OC(C)(C)C)C1
InChIKey: WWFCRINFUNGTHE-PLKUDNNMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-MIP-1alpha from CCR1 in human THP-1 cells after 12 h by scintillation proximity assay
Measurement: IC50 = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 536.11, ALogP 4.37, HBA 5, HBD 3, PSA 107.97, QED 0.5
Compound (SMILES): C#CCN1CCC(/C=C\c2ccc(C(F)(F)F)cc2)CC1
InChIKey: MDTRBZGINQEXRZ-ARJAWSKDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 1506.6 nM (pChEMBL 5.820000171661377)
Descriptors: MW 293.33, ALogP 4.06, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CCCC1C(C(=O)Nc2ccccc2Cl)=C(C)NC2=C1C(=O)CCC2
InChIKey: OCEKMNBLSDNCHQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cells cotransfected with eYFP assessed as inhibition of forskolin-induced cAMP production measured after 1 hr by fluorescence plate reader assay
Measurement: EC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 358.87, ALogP 4.58, HBA 3, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): O=C(NCCCCc1ccccc1)n1c(=O)oc2ccncc21
InChIKey: HYPXTILUYDZQEW-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase expressed in HEK293 cells using Rbm14-12 as substrate preincubated for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 311.34, ALogP 2.57, HBA 5, HBD 1, PSA 77.13, QED 0.73
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccnc(N)c4)ccc3s1)CCNC2
InChIKey: IREQBONYPXDKPZ-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 508.67, ALogP 3.88, HBA 9, HBD 4, PSA 114.19, QED 0.25
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC(=O)N[C@@]2(C)COC(=O)c2ccccc2)[C@@H]1/C=C/C1=CCOC1=O
InChIKey: LCKJDMDNIAQVMC-IYFJMWNJSA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Inhibition of recombinant human HK2 expressed in Escherichia coli BL21(DE3) using glucose as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by G6PDH/NADP coupled assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 449.55, ALogP 4.14, HBA 5, HBD 1, PSA 81.7, QED 0.54
Compound (SMILES): CC(C)(C)NC(=O)C[C@H](NS(=O)(=O)C1CC1)C(=O)NCCNC(=O)c1cc(-c2ccccc2F)ccc1F
InChIKey: GQVVEENHIHWDOM-QFIPXVFZSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome beta 5i (unknown origin) after 1 hr by cell based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 550.63, ALogP 2.23, HBA 5, HBD 4, PSA 133.47, QED 0.32
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)O)cc1)C2=O
InChIKey: DJONVZCTJZGPQX-JYRVWZFOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 309.28, ALogP 2.1, HBA 4, HBD 2, PSA 106.69, QED 0.84
Compound (SMILES): Cc1cccc(Cl)c1C(=O)c1cn(-c2ccc(C(=O)O)cc2F)c2ncccc12
InChIKey: RFGAQANPYWTJSL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transactivation of recombinant GAL4-DBD fused RORgammat LBD (unknown origin) expressed in HEK293T cells incubated for 18 to 24 hrs by dual-Glo luciferase assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 408.82, ALogP 5.06, HBA 4, HBD 1, PSA 72.19, QED 0.48
Compound (SMILES): Cc1c(C(=O)N2CCC(S(=O)(=O)c3ccccc3)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: VMXXBFBVLBBGAZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 467.55, ALogP 1.83, HBA 7, HBD 1, PSA 118.02, QED 0.63
Compound (SMILES): COc1ccc(/N=N/c2ccc(OCCc3ccc(OC(C)(C)C(=O)O)cc3)cc2)cc1
InChIKey: ZDSBAQWGOKEOKX-CYYJNZCTSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-tagged human PPARalpha LBD expressed in human HepG2 cells at 100 nM to 100 uM incubated for 20 to 22 hrs by luciferase reporter gene assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 434.49, ALogP 5.97, HBA 6, HBD 1, PSA 89.71, QED 0.4
Compound (SMILES): OC1CCC(Nc2nn3c(-c4ccc(F)c(Cl)c4)cnc3s2)CC1
InChIKey: YOWKDPKNHWMGNU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 4057 nM (pChEMBL 5.389999866485596)
Descriptors: MW 366.85, ALogP 3.97, HBA 6, HBD 2, PSA 62.45, QED 0.74
Compound (SMILES): N=C1NC(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S1
InChIKey: DAGAGBZRNRKMGJ-WUXMJOGZSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human GSK-3alpha S449A mutant (2 to end residues) using phospho GS2 peptide as substrate after 40 mins in presence of [gamma-33ATP] by scintillation counting method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 339.2, ALogP 4.39, HBA 4, HBD 2, PSA 66.09, QED 0.8
Compound (SMILES): Cn1c(C(O)(c2ccccc2)c2ncccc2F)nc2ccc(S(N)(=O)=O)cc21
InChIKey: ABAWIALWIJMLDY-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 412.45, ALogP 2.04, HBA 6, HBD 2, PSA 111.1, QED 0.53
Compound (SMILES): COc1cc2nn(C3CCN(CCOCCOc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIKey: ANAKVIITQSFKMK-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST-tagged human IRAK4 (2 to end residues) expressed in baculovirus infected Sf9 cells using Ser/Thr 7 peptide as substrate in presence of ATP after 1 hr by Z'-LYTE assay
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 749.75, ALogP 4.2, HBA 11, HBD 2, PSA 157.22, QED 0.16
Compound (SMILES): CNc1cc(-c2ccc3cnn(Cc4ccc(F)c([N+](=O)[O-])c4)c3c2)cn(C)c1=O
InChIKey: XRCDGRLBEHOWFD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1/2 (unknown origin) by alphascreen assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 407.41, ALogP 3.54, HBA 7, HBD 1, PSA 94.99, QED 0.4
Compound (SMILES): CN(c1ncnc2c1CCN2c1ccc(S(C)(=O)=O)cc1F)[C@H]1CC[C@]2(CC1)COC(C)(C)C2
InChIKey: LXZMPSQZPSINEM-CKQQTVSASA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as intracellular cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 488.63, ALogP 4.28, HBA 7, HBD 0, PSA 75.63, QED 0.64
Compound (SMILES): Cc1ccccc1-c1ccc(C[C@H](CC(=O)O)NC(=O)CCC(=O)O)cc1
InChIKey: RHMKDXWHIAONSO-QGZVFWFLSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human NEP expressed in insect cells preincubated for 1 hr using Cys(PT14)-Arg-Arg-Leu-Trp-OH as substrate and measured after 1 hr by fluorescence based assay
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 369.42, ALogP 3.03, HBA 3, HBD 3, PSA 103.7, QED 0.63
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1S(=O)(=O)CCN(C)C
InChIKey: UZTKORAJTJRUTJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR T790M/L858R mutant expressed in baculovirus expression system using Tyr 04 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 534.64, ALogP 3.85, HBA 9, HBD 2, PSA 118.45, QED 0.29
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(-c4cccnc4)nc3)c(O)cc2Br)C1=O
InChIKey: ULSAVSSFXBSMSI-FXBPXSCXSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 499.35, ALogP 4.25, HBA 8, HBD 1, PSA 105.51, QED 0.52
Compound (SMILES): Cc1coc(-c2ccc3c(N4CC[C@H](C(=O)N5CCn6c(nnc6C(F)(F)F)C5)[C@H](C)C4)ccnc3c2)n1
InChIKey: USZYHSKPVWQHSL-QAPCUYQASA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 525.54, ALogP 4.31, HBA 8, HBD 0, PSA 93.18, QED 0.39
Compound (SMILES): COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSCCNC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
InChIKey: VAKUELYRENAYGS-SSYGVNQVSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]somatostatin from human SSTR2 expressed in CHO-K1 cell membranes after 240 mins
Measurement: Ki = 0.061 nM (pChEMBL 10.210000038146973)
Descriptors: MW 1743.56
Compound (SMILES): CC(C)[C@H]1COC(=O)N1Cc1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1
InChIKey: LJWHEONQMSANLN-XMMPIXPASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 501.59, ALogP 4.17, HBA 9, HBD 1, PSA 112.8, QED 0.42
Compound (SMILES): CC(C)(O)Cn1cc(-c2n[nH]c3ccnc(OC4CCOCC4)c23)cn1
InChIKey: PCCQZRXZEOVGFU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) by cell based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 357.41, ALogP 2.15, HBA 7, HBD 2, PSA 98.08, QED 0.73
Compound (SMILES): Cc1ccc2nc([C@H](CC3CCN(C(=O)C(C)C)CC3)N3C(=O)CN(c4ccc(OC5CCCCC5)cc4)C3=O)n(C)c2c1
InChIKey: ODFZGKIQJPIVQK-HKBQPEDESA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of GW4064-induced fluorecein-labeled SRC2-2 coactivator recruitment by Lanthascreen TR-FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 599.78, ALogP 6.39, HBA 6, HBD 0, PSA 87.98, QED 0.28