lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3ccccc3C)cc2)cc1
InChIKey: JGGUTUIYDPVIQU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Transrepression of recombinant mouse GAL4-DBD fused RORgammat LBD expressed in HEK293 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 478.61, ALogP 4.89, HBA 4, HBD 2, PSA 92.34, QED 0.48
Compound (SMILES): CC1CCN(CC(C)(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S1(=O)=O
InChIKey: XGOOPYMUPZAFBU-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 1199 nM (pChEMBL 5.920000076293945)
Descriptors: MW 408.47, ALogP 3.25, HBA 4, HBD 1, PSA 62.54, QED 0.72
Compound (SMILES): O=S1(=O)C=C(Sc2nnc(C3CCCCC3)o2)c2ccccc21
InChIKey: JEMFBNXWGQFGEB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans serotype D (strain JEC21 /ATCC MYA-565) (Filobasidiella neoformans)
UniProt: Q5KP44
Assay: Inhibition of recombinant Cryptococcus neoformans His-tagged IMPDH expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 348.45, ALogP 4, HBA 6, HBD 0, PSA 73.06, QED 0.83
Compound (SMILES): CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3sccc3C)N2C1=O
InChIKey: ZJCXRZRYBPCBNM-RDJZCZTQSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PDE1A expressed in baculovirus infected sf9 cells using FAM-cyclic-3',5-AMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 365.46, ALogP 3.84, HBA 3, HBD 1, PSA 56.41, QED 0.7
Compound (SMILES): C[C@@H]1COC[C@@H](C)N1c1nc(-c2cnc(N)cc2C(F)F)nc(N2[C@H](C)COC[C@H]2C)n1
InChIKey: SYNQDGJEQJWLTR-AAVRWANBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to recombinant N-terminal His6-tagged P110alpha catalytic domain (unknown origin) after 1 hr by TR-FRET displacement assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 449.51, ALogP 2.68, HBA 9, HBD 1, PSA 102.52, QED 0.75
Compound (SMILES): Brc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: OLTKXUNAOXANEY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant full length PI3K p110alpha/p85alpha (unknown origin) expressed in baculovirus infected sf9 cells using PIP2 as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by HTRF assay
Measurement: EC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 341.16, ALogP 4.91, HBA 4, HBD 0, PSA 52.06, QED 0.52
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cc(Br)ccc1O
InChIKey: GDZPZYUVBKOIOI-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding after 45 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.58, ALogP 4.06, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccc(F)n3)ccc1Oc1cnc(-c3ccnc(F)c3)cc12
InChIKey: DZCDXEUMHLFNQV-DEOSSOPVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of recombinant human CatD using fluorophore/quencher-tagged peptide as substrate pretreated for 60 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 443.41, ALogP 4.18, HBA 7, HBD 1, PSA 95.51, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(=O)n(CCC)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: VNTCTQSZRPNAAH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase domain L858R/T790M mutant (unknown origin) expressed using baculovirus expression system incubated for 1 hr using Poly(Glu,Tyr) 4:1 by ELISA method
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 570.65, ALogP 2.98, HBA 11, HBD 2, PSA 126.62, QED 0.23
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCCCNC3CCCCC3)cc2)n(CCC)c1=O
InChIKey: NKNOFMSKYVRLEL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membranes
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 607.8, ALogP 3.44, HBA 10, HBD 2, PSA 115.42, QED 0.25
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H](C=O)O[C@@H](C=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIKey: ZOSTZYMLOPBGQI-NKWVEPMBSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924C3
Assay: Competitive-inhibition of Wistar rat NPP1 using p-Nph-5'-TMP as substrate measured after 5 mins by UPLC method
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 505.17, ALogP -0.97, HBA 14, HBD 5, PSA 272.81, QED 0.17
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCCCC4)cc3)n2)cc1)NO
InChIKey: FBOSGXMDCDWJBK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate preincubated with enzyme followed by substrate addition for 2 hrs and measured for 1.5 hrs at 15 mins time interval by fluorescence assay
Measurement: IC50 = 934 nM (pChEMBL 6.03000020980835)
Descriptors: MW 516.65, ALogP 5.66, HBA 7, HBD 4, PSA 119.48, QED 0.14
Compound (SMILES): NC(=O)c1cc(F)cc2[nH]c(C3=NC4CCNCC4S3)nc12
InChIKey: KQRUVCRIBJGRNK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in presence of NAD+ by ELISA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 319.37, ALogP 1.02, HBA 5, HBD 3, PSA 96.16, QED 0.77
Compound (SMILES): COc1cc2ncnc(N3CCC(CN4Cc5ccccc5NC4=O)CC3)c2cc1OC
InChIKey: GWXCGEJJQFHPPA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal GST-tagged human TNKS2 expressed in Sf9 cells incubated for 1 hr by histone ribosylation assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 433.51, ALogP 3.91, HBA 6, HBD 1, PSA 79.82, QED 0.66
Compound (SMILES): CNc1ncc(C(=O)OCc2ccc(Cl)cc2)c2nc(-c3ccco3)nn12
InChIKey: PRAKMCYPZSLRMB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 383.8, ALogP 3.44, HBA 8, HBD 1, PSA 94.55, QED 0.53
Compound (SMILES): O=c1cc(Sc2cccc(-c3cccc(F)c3)c2)[nH]c(=O)n1O
InChIKey: AAYAGLDVWRKOPN-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of HIV1 reverse transcriptase polymerase activity using 18 nucleotide DNA primer and 100 nucleotide DNA template after 30 mins
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 330.34, ALogP 2.73, HBA 5, HBD 2, PSA 75.09, QED 0.57
Compound (SMILES): C=C(CN1CCOCC1)c1ccc(NC(=O)c2nc(C#N)c[nH]2)c(C2=CCCCC2)c1.O=C(O)C(F)(F)F
InChIKey: JCJHSTHVWWQSIR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of c-fms in mouse bone marrow macrophages assessed as reduction in recombinant mouse CSF-1-driven cell proliferation by measuring bromodeoxyuridine incorporation incubated for 30 hrs by ELISA
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 417.51, ALogP 3.84, HBA 5, HBD 2, PSA 94.04, QED 0.74
Compound (SMILES): CN(c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCn4ncnc4C3)n2c1)S(C)(=O)=O
InChIKey: WKIQWOKCBHAQDN-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 471.97, ALogP 2.66, HBA 8, HBD 0, PSA 88.63, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC
InChIKey: RZDZEQCYALBHCH-GUDMGOKTSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP accumulation by AlphaScreen assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 3784.23
Compound (SMILES): COc1ccc(-c2nc(C)ccc2OCc2cccc(C)n2)cc1
InChIKey: LFSKFGDMULRCHG-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of recombinant human FLAG/His6-tagged Aurora-B (2 to 344 residues)/GST-tagged INCENP preincubated for 30 mins followed by 5FAM-PKA-tide substrate addition after 120 mins by fluorescence polarization assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.39, ALogP 4.35, HBA 4, HBD 0, PSA 44.24, QED 0.7
Compound (SMILES): CN1CCN(c2ccc(-c3c(-c4ccc(F)cc4)cnc4[nH]ccc34)cc2)CC1
InChIKey: PXOJAKNEDGMEJP-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 386.47, ALogP 4.79, HBA 3, HBD 1, PSA 35.16, QED 0.55
Compound (SMILES): COc1ccccc1Cn1c(=O)n(C)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: KJRUGVSZXDBACD-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 429.5, ALogP 1.59, HBA 7, HBD 1, PSA 99.4, QED 0.64
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3cnc(C4CC4)cn23)CC1
InChIKey: VKFLLNZFXUXORW-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 444.37, ALogP 4.24, HBA 5, HBD 0, PSA 53.74, QED 0.6
Compound (SMILES): C[C@H]1[C@H](N(C)CCN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIKey: KOYFEOCJPSTKAW-ZFIQNTLZSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FAM-labelled Bax binding to Bcl2 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 959.14, ALogP 6.48, HBA 16, HBD 3, PSA 212.19, QED 0.07
Compound (SMILES): CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCCCCC[N+](C)(C)CC#CCOC1=NOCC1.[Br-].[Br-]
InChIKey: JPOROLKKGAMOLF-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 4.5 mins followed by substrate addition and measured after 2.5 mins by Ellman's method
Measurement: IC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 618.86, ALogP 6.1, HBA 5, HBD 0, PSA 68.2, QED 0.1
Compound (SMILES): Nc1oc2c(-c3ccncc3)nccc2c1Nc1cccc(Cl)c1
InChIKey: FFYPATLVUSCATD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 336.78, ALogP 4.87, HBA 5, HBD 2, PSA 76.97, QED 0.56
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1[C@@H](O)[C@@H]3NCC2
InChIKey: KFMXRGXNQZECTP-IAGOWNOFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]-CGP-12177 from human beta1-adrenergic receptor
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 297.35, ALogP 2.6, HBA 4, HBD 2, PSA 50.72, QED 0.89
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2F)[nH]c2c1cc(O)c1ccccc12
InChIKey: GFQKQJHJXXDXJP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 349.36, ALogP 5.01, HBA 3, HBD 2, PSA 62.32, QED 0.51
Compound (SMILES): O=Cc1ccc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2n1
InChIKey: VQSMKZNBVWSXRN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of non-phosphorylated N-terminal His6-tagged FGFR4 C552A mutant (G442 to E753 residues) (unknown origin) expressed in sf9 cells using 5-Fluo-Ahx-KKKKEEIYFFFG-NH2 as substrate after 60 mins by microfluidic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.29, ALogP 4.32, HBA 3, HBD 1, PSA 59.06, QED 0.72
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(Br)n(C)nc3c2=O)CC1)c1ccccc1
InChIKey: YQQWQDIFFQTIHI-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Fluorescence Polarisation (FP) Homogeneous Assay: USP7 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide ubiquitin-Lys-TAMRA substrate (U-558, Boston Biochem). Full-length USP7 was purchased from Boston Biochem (His6-USP7FL, E-519). Unless otherwise stated, all other reagents were purchased from Sigma-Aldrich. Enzymatic reactions were conducted in black flat-bottom polystyrene 384-well plates (Nunc) and 15 μL total volume. USP7 (2.5 nM, 5 μL) was incubated in assay buffer (50 mM HEPES (pH 7.2), 150 mM NaCl, 0.5 mM EDTA, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (5 μl). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using a Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 to 0.1 μM, 8 dp curve). Following incubation at room temperature for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (250 nM, 5 μL). FP was measured every 15 min over a period of 1.5 h (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm.
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 488.39, ALogP 2.44, HBA 7, HBD 1, PSA 93.25, QED 0.6
Compound (SMILES): CC(=O)Nc1cc(-c2[nH]c3cccnc3c2-c2ccc(C)cn2)ccn1
InChIKey: LIKDYDWODKJNQN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbetaR1 T204D mutant (unknown origin) kinase domain after 1 hr by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 343.39, ALogP 3.95, HBA 4, HBD 2, PSA 83.56, QED 0.59
Compound (SMILES): COc1c(C(=O)CC(=O)c2ccccc2)ccc2occc12
InChIKey: XTLSKKJNOIMMBK-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 expressed in HEK293 cells using 7-ethoxyresorufin substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay relative to control
Measurement: Ki = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 294.31, ALogP 3.9, HBA 4, HBD 0, PSA 56.51, QED 0.53
Compound (SMILES): CN(C)CCNc1nn2c(=O)cc(C(F)(F)F)nc2s1
InChIKey: ZIKLJKPJNTUNCS-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP expressed in COS7 cells preincubated for 5 to 7 mins followed by CDP-star substrate addition measured after 15 to 20 mins by luminescence assay
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 307.3, ALogP 1.14, HBA 7, HBD 1, PSA 62.53, QED 0.92
Compound (SMILES): CC(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4cccnc4)c3)cc2)CC1
InChIKey: YFSDSNCCBLHWSK-SNAWJCMRSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of recombinant CYP11B1 (unknown origin) expressed in human AD293 cells using 11-deoxycortisol as substrate pretreated for 60 mins followed by substrate addition and measured after 12 hrs by LC/MS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 401.49, ALogP 4.73, HBA 3, HBD 0, PSA 36.44, QED 0.59
Compound (SMILES): COc1cc(C)nn1-c1cc(C(=O)O)ccn1
InChIKey: PXPKNVPANSVBHA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 233.23, ALogP 1.28, HBA 5, HBD 1, PSA 77.24, QED 0.86
Compound (SMILES): COc1ccc(COC(=O)[C@H]2[C@@H](c3ccccc3)[C@H](C(=O)O)[C@@H]2c2ccccc2)cc1
InChIKey: AZEQYNNFUZBSPP-ZJZGAYNASA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP5 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 416.47, ALogP 4.64, HBA 4, HBD 1, PSA 72.83, QED 0.57
Compound (SMILES): CC(=O)c1c(C)cc2oc(=O)cc(C)c2c1OCCCCN1CCN(c2ccncc2)CC1
InChIKey: VVNYOEFRKVBXET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki = 1595 nM (pChEMBL 5.800000190734863)
Descriptors: MW 449.55, ALogP 3.99, HBA 7, HBD 0, PSA 75.88, QED 0.29
Compound (SMILES): CC(c1ccccc1)n1cnc(-c2cc(C(=O)O)ccn2)c1
InChIKey: BBJLCHZEGBSIFB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 293.33, ALogP 3.25, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): CCN(CC)CCOc1ccccc1/C=C1\COc2ccccc2C1=O
InChIKey: MPWARVYCEIXBNF-OBGWFSINSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 to 3 mins time interval by Ellman's method
Measurement: IC50 = 65300 nM (pChEMBL 4.179999828338623)
Descriptors: MW 351.45, ALogP 4.07, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CC3CCCO3)cn2)c1
InChIKey: KTVYOZMZDOAGAD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 273.29, ALogP 1.82, HBA 5, HBD 1, PSA 77.24, QED 0.92
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cn1
InChIKey: XVVSLWXSZDRWJO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 357.88, ALogP 3.77, HBA 3, HBD 1, PSA 45.23, QED 0.86
Compound (SMILES): COc1cc2c(=O)n(CC(=O)OC(C)(C)C)c3c4cc[nH]c4ncc3c2cc1OC
InChIKey: VVRSLTJSLHFPRE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method
Measurement: IC50 = 9.94 nM (pChEMBL 8)
Descriptors: MW 409.44, ALogP 3.39, HBA 7, HBD 1, PSA 95.44, QED 0.41
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccccc1
InChIKey: FBQLHSPREUMECT-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 catalytic domain (Phe99 to Gln269 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 313.36, ALogP 4.48, HBA 2, HBD 2, PSA 57.78, QED 0.59
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnn3ccc([C@H]4CC[C@H](C(N)=O)CC4)c23)CC1
InChIKey: BGBIYRFKZBBZMB-GARHLSDISA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimulated IRAK4 phosphorylation at Thr345/Ser346 residues preincubated for 1 hr followed by IL-1 stimulation for 10 mins by flow cytometry analysis
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 384.53, ALogP 2.77, HBA 6, HBD 2, PSA 88.55, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(-c2conc2-c2ccc(F)cc2)cc1
InChIKey: ZTNJGPMPPIESGP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 by measuring oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resorufin after 5 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.33, ALogP 2.8, HBA 4, HBD 1, PSA 86.19, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(N3CCN(C(=O)OCc4ccccc4)CC3)cc2)cc1
InChIKey: RCRAGPJNDUTFKN-MTDXEUNCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye-based stopped-flow assay
Measurement: Ki = 1447.5 nM (pChEMBL 5.840000152587891)
Descriptors: MW 521.6, ALogP 2.56, HBA 7, HBD 2, PSA 134.4, QED 0.36
Compound (SMILES): N#Cc1ccc(-c2cccc3c(Nc4ccc(F)c(Cl)c4)c(N)sc23)cc1
InChIKey: JDURLLZLYQHWDI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 393.87, ALogP 6.56, HBA 4, HBD 2, PSA 61.84, QED 0.41
Compound (SMILES): Cc1ccc2c(c1)C(=NNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: UKCLIZMEHSMRLV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 530.3 nM (pChEMBL 6.28000020980835)
Descriptors: MW 358.38, ALogP 0.73, HBA 5, HBD 3, PSA 130.72, QED 0.7
Compound (SMILES): C[C@H](C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1)N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: SVTVXPNIJIQXQB-QGZVFWFLSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 DNA binding activity in mouse NIH/3T3 nuclear extract preincubated for 30 mins followed by [32P]hSIE addition measured after 30 mins by electrophoretic mobility shift assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 639.64, ALogP 5.79, HBA 5, HBD 2, PSA 107.02, QED 0.1
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)c2ccncc2)CC12CC2
InChIKey: OCMXVQWXVVAJMF-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 348.41, ALogP 2.09, HBA 5, HBD 1, PSA 78.01, QED 0.78
Compound (SMILES): COc1ccc(-c2cc(CSc3nc4ccccc4c(=O)n3-c3ccc(Cl)cc3)on2)cc1OC
InChIKey: BCOJMFULALPVPN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 assessed as reduction in PGF2alpha production using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 505.98, ALogP 6, HBA 8, HBD 0, PSA 79.38, QED 0.2
Compound (SMILES): CCOC(=O)c1cnc(NNc2ccccc2)n2nc(-c3ccco3)nc12
InChIKey: HNBPNETVLFXBCZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 364.37, ALogP 3, HBA 9, HBD 2, PSA 106.58, QED 0.4
Compound (SMILES): FC1(F)CCC(Nc2nc(Nc3ccnc(-c4ccccc4)c3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: WBCWQBKLLSFRCG-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 513.47, ALogP 6.36, HBA 7, HBD 2, PSA 88.51, QED 0.29
Compound (SMILES): O=C(N[C@H](Cc1ccc2ccccc2n1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIKey: IDOMHXAHHXHYMO-RUZDIDTESA-N
Target: Chaperone SurA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ABZ6
Assay: Inhibition of rhodamine-WEYIPNV binding to Escherichia coli SurA in presence of 0.01% Triton-X-100 by fluorescence anisotropy
Measurement: IC50 = 37430 nM (pChEMBL 4.429999828338623)
Descriptors: MW 438.48, ALogP 4.77, HBA 4, HBD 2, PSA 88.52, QED 0.45
Compound (SMILES): CCC(CC)Oc1ccc(CN[C@H]2CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]2NC(C)=O)cc1
InChIKey: GMTYOTQEXHJHOF-ISJGIBHGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Duck/Ukraine/1/1963 H3N8)
UniProt: Q07599
Assay: Inhibition of Influenza A virus A/goose/Jiangsu/1306/2014(H5N8) neuraminidase N8 using fluorogenic MUNANA as substrate preincubated for 10 mins followed by substrate addition measured after 40 to 60 mins by fluorescence-based assay
Measurement: IC50 = 1143 nM (pChEMBL 5.940000057220459)
Descriptors: MW 460.62, ALogP 4.21, HBA 5, HBD 3, PSA 96.89, QED 0.41
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc(O)cc2)[C@H](C)C(C)(C)C3)n1
InChIKey: ZZIVQVAUEFGMNM-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK2/cyclin E expressed in Sf9 insect cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.44, ALogP 4.77, HBA 4, HBD 1, PSA 50.94, QED 0.73
Compound (SMILES): Cn1cc(C(=O)N2CCN(Cc3c(-c4ccc(Cl)cc4Cl)nc4ccc(NS(C)(=O)=O)cn34)CC2)cn1
InChIKey: QXZZCTDGRVFRQY-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 562.48, ALogP 3.37, HBA 8, HBD 1, PSA 104.84, QED 0.39
Compound (SMILES): CCCCCN(CC1CCN(Cc2ccccc2)CC1)C(C)=O
InChIKey: VHZDLNTUGWOWEU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 316.49, ALogP 3.94, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): O=C(N/N=C/c1ccc(Br)cc1)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1
InChIKey: FSZQXKAYXFPAOU-RPPGKUMJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 468.29, ALogP 5.41, HBA 4, HBD 3, PSA 91.4, QED 0.27
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2([S@](C)(=N)=O)CC2)nc(-c2cc[nH]c3nccc2-3)n1
InChIKey: OHUHVTCQTUDPIJ-JYCIKRDWSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Cellular Assay: ATM and ATR have distinct and overlapping responses to DNA damage. They must participate together and responses must be co-ordinated. Both pathways may be activated by ionising radiation, however only ATR is activated by UV. Since UV treatment is not practical for use in a high throught-put cell assay, the UV mimetic 4NQ0 (Sigma) was chosen to activate the ATR DNA damage response pathway.
Measurement: IC50 = 58.34 nM (pChEMBL 7.230000019073486)
Descriptors: MW 412.52, ALogP 2.86, HBA 7, HBD 2, PSA 107.85, QED 0.68
Compound (SMILES): O=C(c1ccccc1Cl)c1sccc1-c1cccc(C(F)(F)F)c1
InChIKey: PUFIKQQYRVLVBM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORgamma LBD (265 to 518 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by scintillation proximity assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.79, ALogP 6.32, HBA 2, HBD 0, PSA 17.07, QED 0.5
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccccc4Cl)OC3)cc2)CC1
InChIKey: XCTNHFBMYIPRDU-OJBMAJLDSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of recombinant CYP11 (unknown origin) expressed in human AD293 cells assessed as reduction in cortisol level preincubated for 60 mins followed by 11-deoxy cortisol substrate addition and measured after 12 hrs by LC-MS method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 547.08, ALogP 3.1, HBA 8, HBD 0, PSA 86.13, QED 0.43
Compound (SMILES): O=P(O)(O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@H]1OP(=O)(O)O
InChIKey: JQWHJKJBPYOMKS-XJTPDSDZSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Agonist activity at rat type-1 InsP3 receptor expressed in chicken DT40 cells in cytosol like medium assessed as increase in calcium release by fluorescence assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 500.07, ALogP -3.37, HBA 11, HBD 10, PSA 307.5, QED 0.15
Compound (SMILES): Cn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1-c1ccc(F)c(C(=O)NCc2ccccc2)c1
InChIKey: AXLZMGLGGIGAOX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected sf9 cells using H3K36me2-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 454.47, ALogP 3.4, HBA 7, HBD 2, PSA 114.27, QED 0.41
Compound (SMILES): N=C(NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N1CCC1
InChIKey: YGCUNPUGGWOAFR-ZZTWKDBPSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Antagonist activity at human QRFPR expressed in CHO cells co-expressing Galpha16 assessed as inhibition of 26RFa-induced Ca2+ mobilization preincubated for 15 mins followed by agonist addition measured after 3 mins by Fluo-4 AM-based scanning fluorometery
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 856, ALogP -2.3, HBA 10, HBD 11, PSA 303.06, QED 0.03
Compound (SMILES): CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](OC(=O)NCCCO)[C@@H](C(=O)O)C[C@H]1NC(=N)N
InChIKey: CZJYBMSVHJBQGP-CQJMVSDSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/WSN/1933(H1N1)) neuraminidase H275Y mutant pre-incubated for 10 mins before 4-MUNANA substrate addition by fluorometry
Measurement: IC50 = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 429.52, ALogP -0.02, HBA 6, HBD 7, PSA 186.86, QED 0.14
Compound (SMILES): CCCCNC(=O)c1cc(-c2nccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)ccn1
InChIKey: TYVUBVANPGPHFM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 453.91, ALogP 5.54, HBA 6, HBD 3, PSA 106.07, QED 0.32
Compound (SMILES): CCc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: HYSAXCDPGIPIAF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 357.8, ALogP 3.76, HBA 5, HBD 1, PSA 77.24, QED 0.73
Compound (SMILES): CC(c1ccccc1)c1cc(O)n(-c2cc(-c3nnn[nH]3)ccn2)n1
InChIKey: NDZPISWATWIEPJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in Escherichia coli using H3K36me2-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 333.36, ALogP 2.3, HBA 7, HBD 2, PSA 105.4, QED 0.59
Compound (SMILES): CCOc1ccc(-c2c(-c3cc(C(=O)O)ccn3)ncn2C)cc1
InChIKey: MYWICJXUGCWVAW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 323.35, ALogP 3.25, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): Cn1c(=O)n(CC2CC2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: BMUPTCFOPHEYST-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: PARG Assay: PARG In vitro assays were conducted in a total volume of 15 ul in a standard 384 well format. 5 ul of Human Full Length PARG (Produced internally by Astra Zeneca), used at a final reaction concentration of 80 pM, was added to 5 ul of Ribosylated PARP substrate (also produced internally by Astra Zeneca) at final reaction concentration of 4.5 nM in assay buffer (50 mM Tris pH7.4, 0.1 mg/ml BSA, 3 mM EDTA, 0.4 mM EGTA, 1 mM DTT, 0.01% Tween 20, 50 mM KCl). The reaction was incubated at room temperature for 10 minutes and then 5 ul detection reagent was added. Detection Reagent consists of 42 nM MAb Anti-6HIS XL665 (CisBio: 61HISXLB) and 2.25 nM Streptavidin Europium Cryptate (CisBio: 610SAKLB), both at 3× working stock concentrations (final concentrations of 14 nM and 0.75 nM respectively), in a detection buffer of 50 mM Tris pH7.4, BSA at 0.1 mg/ml and KF at 100 mM. Following incubation at room temperature for 60 minutes in the dark, TR-FRET signal was measured at Ex 340 and Em 665 and Em 620. A ratio was calculated as Em665/EM620×104 for each well and used to calculate percent inhibition for test compounds.
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 363.44, ALogP 0.94, HBA 6, HBD 1, PSA 90.17, QED 0.86
Compound (SMILES): CC(C)c1nc2c(Oc3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3F)ccnc2[nH]1
InChIKey: GZECANYKHKCEFF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant His-tagged human Axl (473 to end residues) cytoplasmic domain expressed in insect system using poly (Glu-Ala-Tyr) peptide as substrate after 5 mins in presence of ADP by fluorescence analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 501.49, ALogP 5.56, HBA 6, HBD 2, PSA 101.9, QED 0.32
Compound (SMILES): FC(F)(F)c1ccccc1CCn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1
InChIKey: HVUATMMGHIDJOR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 385.35, ALogP 3.39, HBA 6, HBD 1, PSA 85.17, QED 0.57
Compound (SMILES): Cc1[nH]nc(Nc2ccnc3ccc(S(=O)(=O)C(C)(C)C)cc23)c1C
InChIKey: CYSCYSCNHFTWFQ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 in human whole blood assessed as reduction in MDP-stimulated TNFalpha levels incubated for 30 mins followed by MDP addition measured after 5 hrs
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 358.47, ALogP 3.89, HBA 5, HBD 2, PSA 87.74, QED 0.74
Compound (SMILES): O=C(OCc1ccccc1)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)OCc2ccccc2)[C@H]1c1ccccc1
InChIKey: JKSJWUYSQDLXFB-DANJKSSVSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP5 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 476.57, ALogP 6.29, HBA 4, HBD 0, PSA 52.6, QED 0.28
Compound (SMILES): CCN(CC)CCCCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1
InChIKey: VUNANXQCSFPKSZ-LVZFUZTISA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 to 3 mins time interval by Ellman's method
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 379.5, ALogP 4.85, HBA 4, HBD 0, PSA 38.77, QED 0.46
Compound (SMILES): CCCS(=O)(=O)N1C[C@H](N(C)c2ncnc3[nH]ccc23)C2(CC2)C1
InChIKey: VWKWBBBQXXHROI-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 349.46, ALogP 1.6, HBA 5, HBD 1, PSA 82.19, QED 0.89
Compound (SMILES): COc1ccc(Br)cc1C(=O)Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1
InChIKey: PUNRMJIPMZYYPR-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding after 45 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 505.85, ALogP 7.12, HBA 5, HBD 1, PSA 51.22, QED 0.31
Compound (SMILES): O=C1[C@@H]2[C@H](C(=O)N1CCN1CCN(c3cccc4sccc34)CC1)[C@H]1C=C[C@@H]2C1
InChIKey: CYJSCTCAPUEIHE-IFCLKOLQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 407.54, ALogP 2.83, HBA 5, HBD 0, PSA 43.86, QED 0.58
Compound (SMILES): CCOC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: XSHPNZOYFVHBMS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 557.68, ALogP 5.65, HBA 9, HBD 2, PSA 115.33, QED 0.19
Compound (SMILES): CCOC(=O)C(C)(C)c1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1
InChIKey: FHABWAHHBSKNOS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Transrepression of recombinant mouse GAL4-DBD fused RORgammat LBD expressed in HEK293 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 417.53, ALogP 3.5, HBA 5, HBD 1, PSA 89.54, QED 0.66
Compound (SMILES): CC[C@H](C)Oc1cc(NC(C)=O)nc(SCc2ccccc2)n1
InChIKey: PDXTUJVCYNFJCO-LBPRGKRZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at recombinant human adenosine A3 receptor expressed in CHO cells assessed as reduction in Cl-IB-MECA-induced inhibition of forskolin-stimulated [3H]cAMP accumulation preincubated for 10 mins followed by Cl-IB-MECA addition measured after 30 mins by liquid scintillation counting method
Measurement: IC50 = 152.9 nM (pChEMBL 6.820000171661377)
Descriptors: MW 331.44, ALogP 3.9, HBA 5, HBD 1, PSA 64.11, QED 0.62
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2nccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: DDVPWDBXRXZEBC-NXEZZACHSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132C mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 393.42, ALogP 3.77, HBA 7, HBD 2, PSA 88.51, QED 0.74
Compound (SMILES): CCCS(=O)(=O)Nc1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCN(C(C)=O)CC3)n2c1
InChIKey: DJCPXVXJJPWTDL-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 490.03, ALogP 3.47, HBA 6, HBD 1, PSA 87.02, QED 0.55
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N1C(=O)CC1c1cccc(OCc2ccccc2)c1
InChIKey: ZGDPSYHEPQVGTN-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of 5'-FAM-LTFEHYWAQLTS binding to N-terminal domain of recombinant human MDM2 expressed in Escherichia coli BL21(DE3) after 15 mins by fluorescence polarization assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 560.05, ALogP 6.03, HBA 4, HBD 3, PSA 111.73, QED 0.23
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12
InChIKey: MTFIYKIXAAAAFM-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RES056 reverse transcriptase K103N/Y181C double mutant infected in human MT4 cells assessed as protection against virus-induced cytotoxicity by MTT assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 573.75, ALogP 5.31, HBA 9, HBD 3, PSA 137.03, QED 0.24
Compound (SMILES): CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC#CCNC(=N)N)C(C)C
InChIKey: KNFAUNNQRYFRBL-LOBLSJISSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 using pGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate by spectrofluorometry
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 1004.34
Compound (SMILES): O=c1c2ccccc2nc(SCc2cn(-c3ccccc3)nn2)n1-c1ccc(Cl)cc1
InChIKey: UQCZODVJLFFNCY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 assessed as reduction in PGF2alpha production using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 445.94, ALogP 4.91, HBA 7, HBD 0, PSA 65.6, QED 0.28
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc2ccc(O)cc2s1
InChIKey: FHGHSZMOPRZRNU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of full length recombinant human GST-tagged Dyrk1B expressed in baculovirus expression system using KKISGRLSPIMTEQ-NH2 peptide as substrate in presence of [gamma-32P]-ATP
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 285.33, ALogP 3.65, HBA 4, HBD 3, PSA 74.25, QED 0.67
Compound (SMILES): COc1ccc(-c2ccc(Cc3cc(=O)n(O)c(=O)[nH]3)cc2)cc1F
InChIKey: AXVRGEYLBXOCGS-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of recombinant HIV1 reverse transcriptase polymerase expressed in Escherichia coli JM109 assessed as decrease in extension of 18 nucleotide DNA primer annealed to 100 nucleotide DNA template measured after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.33, ALogP 2.18, HBA 5, HBD 2, PSA 84.32, QED 0.71