lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#C[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1C[C@@H](O)CN1
InChIKey: MGFTXCGHJLDIQL-OTWHNJEPSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of recombinant human DPPI using H-Gly-Arg-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 335.41, ALogP 1.63, HBA 4, HBD 3, PSA 85.15, QED 0.78
Compound (SMILES): CN(Cc1ccc2ncccc2c1)C(=O)C=C1CCN(C#N)C1
InChIKey: HCAAYOJIJKAMNI-UHFFFAOYSA-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 306.37, ALogP 2.31, HBA 4, HBD 0, PSA 60.23, QED 0.64
Compound (SMILES): COc1cc(/C(Br)=C2\SC(=O)N(C)C2=O)c(Br)cc1O
InChIKey: QAQZITHNFLHSMT-MDZDMXLPSA-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 423.08, ALogP 3.55, HBA 5, HBD 1, PSA 66.84, QED 0.74
Compound (SMILES): Oc1ccc(-c2ccc3c(-c4ccccc4)n[nH]c3n2)cc1
InChIKey: KQDOGAYYOHHBGL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using peptide substrate measured after 1 hr by LanthaScreen assay
Measurement: IC50 = 250.94 nM (pChEMBL 6.599999904632568)
Descriptors: MW 287.32, ALogP 4, HBA 3, HBD 2, PSA 61.8, QED 0.59
Compound (SMILES): Cc1cccc(NC(=O)CCc2c(C)nn(-c3nc(C)cc(=O)[nH]3)c2C)n1
InChIKey: IOFCXBOMDJCOFC-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 TR-FRET assay
Measurement: Kd = 101 nM (pChEMBL 7)
Descriptors: MW 366.43, ALogP 2.16, HBA 6, HBD 2, PSA 105.56, QED 0.72
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc1Cl
InChIKey: JHKXCJFXGSVPNK-JXOAFFINSA-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 = 86.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 436.63, ALogP -1.85, HBA 9, HBD 6, PSA 208.61, QED 0.27
Compound (SMILES): O=C(O)c1ccc(-c2ccccc2Cl)cc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: VHYJZJBSSRHIGR-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 442.32, ALogP 6.83, HBA 3, HBD 2, PSA 66.4, QED 0.36
Compound (SMILES): Cc1c(C(=O)N2CC3CN(C(=O)OC(C)(C)C)CC3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: OXJPQWUXCKRFOY-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 453.5, ALogP 1.46, HBA 8, HBD 1, PSA 117.83, QED 0.63
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(C(=O)O)c(NC(=O)c2ccc(-c3ccccn3)s2)c1
InChIKey: LGGOMTQBKCHEEL-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 477.93, ALogP 5.67, HBA 5, HBD 3, PSA 108.39, QED 0.33
Compound (SMILES): CCn1ccc(-c2cc3c(cc2F)nc(C(O)(c2ccccc2)c2ccccc2)n3CC)n1
InChIKey: IATTUHDDPFJCRG-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 440.52, ALogP 5.36, HBA 5, HBD 1, PSA 55.87, QED 0.39
Compound (SMILES): CC(c1cc2cccnc2cc1F)n1cnc2ncc(-c3cn[nH]c3)nc21
InChIKey: BGXSSKLFXBBSHD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 359.37, ALogP 3.51, HBA 6, HBD 1, PSA 85.17, QED 0.53
Compound (SMILES): C[C@@H](O)CNC(=O)c1ccc2nc(C(O)(c3ccc(F)cc3F)c3ccc(F)cc3F)n(C)c2c1
InChIKey: FJVGKCXJWSUWAM-CYBMUJFWSA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 487.45, ALogP 3.52, HBA 5, HBD 3, PSA 87.38, QED 0.36
Compound (SMILES): Cc1c(N2CCN(C)CC2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(F)c1)CC3
InChIKey: YIENLOQGUANJTL-UHFFFAOYSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of recombinant MTHFD2 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 528.61, ALogP 2.56, HBA 7, HBD 1, PSA 103.17, QED 0.52
Compound (SMILES): Cc1c(-c2ccc(Nc3nccc4occc34)nc2)n(C)c(=O)[nH]c1=O
InChIKey: LOUGEFVASUWEKZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at wild type human D1R expressed in HEK293 cells assessed as effect on cAMP accumulation incubated for 10 mins by Gs-cAMP Glosensor assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 349.35, ALogP 2.33, HBA 7, HBD 2, PSA 105.81, QED 0.59
Compound (SMILES): CC1C=CC(C#N)=C(Oc2nnc(SCC(=O)NC3CCCC3)n2CCCc2ccccc2)N1
InChIKey: HWEDGRGKWOACCG-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Displacement of N-terminal biotinylated-BRC4 from recombinant human Rad51 expressed in Escherichia coli by ELISA
Measurement: EC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 478.62, ALogP 3.72, HBA 8, HBD 2, PSA 104.86, QED 0.5
Compound (SMILES): CN1c2ccc(OC(=O)NCCCCCCN3CCc4ccccc4C3)cc2CN2CCc3ccccc3C21
InChIKey: SDPLMMYTUWIQAU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 2.5 mins by DTNB reagent based spectrometric method
Measurement: IC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 524.71, ALogP 5.9, HBA 5, HBD 1, PSA 48.05, QED 0.37
Compound (SMILES): C#CCN(C)Cc1ccc(Br)cc1Cl
InChIKey: UPAVRBHHWOGDQI-UHFFFAOYSA-N
Target: Pyrroline-5-carboxylate reductase 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P32322
Assay: Inhibition of 6x-His-tagged and SUMO tagged human PYCR1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in NADH oxidation incubated for 1 hr
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 272.57, ALogP 3.17, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): COc1ccc(OC2CCN(c3nc4c(nc3NC(C)C)CCN(C(C)=O)C4)CC2)c(F)c1.O=C(O)C(F)(F)F
InChIKey: DSQNIDJOADQANC-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins in presence of 300 uM IBMX by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 62500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 457.55, ALogP 3.4, HBA 7, HBD 1, PSA 79.82, QED 0.71
Compound (SMILES): CC(Oc1ccc(Oc2ccc(Cl)cc2)cc1)C(=O)Cn1nnc(-c2ccccc2)n1
InChIKey: VOSXYIPUOZDUFX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 434.88, ALogP 4.82, HBA 7, HBD 0, PSA 79.13, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)Cc1ccc(O)cc1)[C@@H](C)O
InChIKey: IRMOIKPYFXJOKF-COZVESLQSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1805.08
Compound (SMILES): CCOC(=O)C1=CCCCC1S(=O)(=O)N(Cc1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1Cl
InChIKey: YKYYDVOMNMXOFY-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 expressed in HEK-Blue cells assessed as decrease in LPS-induced TLR4 response incubated for 1 hr followed by LPS stimulation and further incubated for 22 hrs by cell based reporter assay
Measurement: IC50 = 1785 nM (pChEMBL 5.75)
Descriptors: MW 496.94, ALogP 4.77, HBA 6, HBD 0, PSA 106.82, QED 0.3
Compound (SMILES): COc1ccc(C(/C=C\CN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: RNLUGOUUDNQOGZ-IPKBDRFQSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by microbeta liquid scintillation counting method
Measurement: IC50 = 72443.6 nM (pChEMBL 4.139999866485596)
Descriptors: MW 501.62, ALogP 5.4, HBA 5, HBD 1, PSA 68.23, QED 0.3
Compound (SMILES): CCC(O)(CC)COc1ccc(C(CC)(CC)c2ccc(OC[C@@H](O)CO)c(C)c2)cc1C
InChIKey: YPCNBQSTXNQESO-DEOSSOPVSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at human VDR expressed in HOS cells co-expressing human RXR by Dual-Glo luciferase reporter gene assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 458.64, ALogP 5.07, HBA 5, HBD 3, PSA 79.15, QED 0.39
Compound (SMILES): O=C(c1ccc(-c2ccc(F)cc2)o1)N1CCN(Cc2ccc(OC3CCNCC3)c(Cl)c2)CC1
InChIKey: YVANBICEYNFYAQ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of Eu-labelled UT2 from recombinant human UT2 receptor expressed in HEK293 cell membranes preincubated for 10 mins followed by Eu-labelled UT2 addition and measured after 90 mins by TRF assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 498, ALogP 4.83, HBA 5, HBD 1, PSA 57.95, QED 0.53
Compound (SMILES): NC(=S)c1cccc(-c2cn(CC(CF)CF)c3cc(NCCc4c[nH]cn4)ccc23)c1
InChIKey: ZVQQTLUUZJRPKF-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 453.56, ALogP 4.88, HBA 4, HBD 3, PSA 71.66, QED 0.3
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cnn2c(-c3ccc(N4CCN(C(C)C)CC4)nc3)cccc12
InChIKey: ICSYYXXEHVPUOX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 histone methyltransferase activity of EZH2/EED/SUZ12 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 527.67, ALogP 3.81, HBA 7, HBD 2, PSA 98.63, QED 0.36
Compound (SMILES): NC[C@H]1O[C@@H](O[C@@H](c2cn(CCCOc3ccc(C(=O)c4ccccc4)cc3)nn2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F
InChIKey: AHHPTOVSCVPOQL-PLXRNELDSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: Q03521
Assay: Inhibition of MraY in Bacillus subtilis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 680.67, ALogP -1.39, HBA 16, HBD 6, PSA 246.5, QED 0.07
Compound (SMILES): COc1ccc2nc3c(c(NCCNC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c2c1)CCCC3.Cl.Cl
InChIKey: PSDAQEGKEKYTFL-IKXQUJFKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured over 2 mins by UV-Vis spectrophotometric analysis based Ellman's method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 457.58, ALogP 3.7, HBA 5, HBD 4, PSA 105.06, QED 0.3
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cccnc4C)ccc3s1)CCNC2
InChIKey: XZXIBOPFPHPQBG-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 <= 1000 nM (pChEMBL 6)
Descriptors: MW 507.69, ALogP 4.61, HBA 8, HBD 3, PSA 88.17, QED 0.29
Compound (SMILES): COc1ccc([C@@H](O)[C@@H](C)Oc2ccc([C@@H]3CC[C@H](c4ccc(O[C@H](C)[C@H](O)c5ccc(OC)c(OC)c5)c(OC)c4)C3)cc2OC)cc1OC
InChIKey: SMYXQTBTAVOYNV-OMLUMSACSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of HIF1 in human T47D cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 702.84, ALogP 7.79, HBA 10, HBD 2, PSA 114.3, QED 0.12
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)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](CCCNC(=N)N)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: FUWCPOROZIOYQR-XLWONSKLSA-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 1844.07
Compound (SMILES): CS(=O)(=O)CCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2cc(Cl)ccc21
InChIKey: CPPVZYYUTPWQKU-UHFFFAOYSA-N
Target: Protein M2-1 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P04545
Assay: Viral Cytopathic Effect (CPE) Assay: To measure anti-RSV activity of compounds, 96-well plates are seeded with 6×103 cells per well in Dulbecco's modified Eagle's medium (DMEM) containing 10% fetal bovine serum (FBS). Cells are infected the next day with sufficient RSV Long strain (ATCC) to produce an approximately 80-90% cytopathic effect after 6 days, in the presence of serial half-log diluted compound in a total volume of 200 μA per well. The viability of cells is assessed after 6 days using Cell Counting kit-8 (Dojindo Molecular Technologies). The absorbance at 450 nm and referenced at 630 nm is measured to determine 50% effective concentration (EC50)The compounds of the present invention were tested for their anti-RSV activity, and the activation as described herein. The Examples were tested in the above assay and found to have EC50 of about 0.0001 μM to about 10 μM. Particular compound of formula (I) were found to have EC50 of about 0.0001 μM to about 1 μM. Further particular compound of formula (I) were found to have EC50 of about 0.0001 μM to about 0.1 μM.
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 429.93, ALogP 3.31, HBA 5, HBD 0, PSA 72.27, QED 0.62
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)N1Cc2ccccc2Oc2ncccc21
InChIKey: IGXIQVSPYLOXPU-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 375.38, ALogP 4.2, HBA 5, HBD 1, PSA 72.92, QED 0.69
Compound (SMILES): COc1cc(Br)cc(C)c1Nc1nc2cccc(N(c3cccc(C#N)c3)C(C)C)c2n1C
InChIKey: BKNQLSMKSYTGJW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125I-Tyr0]-CRF from human CRF1 receptor expressed in CHO cell membrane measured after 1.5 hrs by TopCount method
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 504.43, ALogP 6.81, HBA 6, HBD 1, PSA 66.11, QED 0.31
Compound (SMILES): CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2.Cl.Cl
InChIKey: RPDMGPOQBBJGTO-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 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 401.56, ALogP 3.39, HBA 7, HBD 3, PSA 78.94, QED 0.59
Compound (SMILES): C=CC(=O)N1CC2(CN(Cc3ccc([C@@H](C)Nc4ncc5c(n4)N(C(C)C)C(=O)OC5)cc3)C2)C1
InChIKey: LYWOBNAJYBPGQS-GOSISDBHSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of N-terminal His-tagged IDH1 R132H mutant (unknown origin) expressed in Escherichia coli using alpha-KG as substrate assessed as decrease in D-2-HG production after 90 mins by quadrupole mass spectrometry
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 476.58, ALogP 3.34, HBA 7, HBD 1, PSA 90.9, QED 0.61
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)NCCc2cccc(C(=O)O)c2)ccc1C(=O)O
InChIKey: GSOGCEMHHOUMPD-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 = 7270 nM (pChEMBL 5.139999866485596)
Descriptors: MW 406.44, ALogP 3.46, HBA 4, HBD 3, PSA 108.63, QED 0.56
Compound (SMILES): S=C(Nc1cccnc1)NC1CCN(c2ncccc2Cl)CC1
InChIKey: WWLWFHFGBQVXGL-UHFFFAOYSA-N
Target: Lysophosphatidylserine lipase ABHD12 (SINGLE PROTEIN), Mus musculus
UniProt: Q99LR1
Assay: Inhibition of JJH350 binding to ABHD12 in mouse brain membrane proteome incubated for 20 mins by CuAAC fluorescence dependent gel-based competitive ABPP assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 347.88, ALogP 3.09, HBA 4, HBD 2, PSA 53.08, QED 0.83
Compound (SMILES): CC1(C)[N+]([O-])=c2ccc(F)cc2=[N+]1[O-]
InChIKey: JJBYHQBGGAABCR-UHFFFAOYSA-N
Target: Separin (SINGLE PROTEIN), Homo sapiens
UniProt: Q14674
Assay: Inhibition of epitope-tagged separase (unknown origin) using Rad21-MCA as substrate preincubated for 1 hr followed by substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 196.18, ALogP -0.45, HBA 2, HBD 0, PSA 52.14, QED 0.42
Compound (SMILES): N#CCC(=O)Nc1cccc(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: FWBFSRMVDRCHSZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Activation of full length human 6His-tagged c-Abl expressed in baculovirus expression system using abltide as substrate after 2 hrs by IMAP assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.15, ALogP 3.91, HBA 3, HBD 1, PSA 65.78, QED 0.93
Compound (SMILES): O=c1cc(NCCCN2CCN(c3nc(Cl)cc4ccccc34)CC2)c2ccccc2o1
InChIKey: WDZOHXJSHKRGTL-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AFI2
Assay: Inhibition of Escherichia coli ATCC 25922 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 448.95, ALogP 4.62, HBA 6, HBD 1, PSA 61.61, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc(-c3ccccn3)no2)cc1
InChIKey: XELWWDUSYMHWPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 302.31, ALogP 1.45, HBA 6, HBD 1, PSA 111.97, QED 0.78
Compound (SMILES): CCN1C[C@H](NC(=O)c2ccc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(CC)c3c2)CCC1=O
InChIKey: YHFWTSSIJVEGJY-HXUWFJFHSA-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 7.300000190734863)
Descriptors: MW 532.59, ALogP 4.36, HBA 5, HBD 2, PSA 87.46, QED 0.37
Compound (SMILES): CC(C)Cc1nnc(SCc2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc2)n1Cc1ccccc1
InChIKey: QAYPPZDQEACJFF-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of N-terminal His6-tagged PDEdelta (unknown origin) expressed in Escherichia coli BL21(DE3)-condon plus-RIL cells after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 524.61, ALogP 7.09, HBA 5, HBD 1, PSA 59.81, QED 0.24
Compound (SMILES): N#Cc1ccc(Nc2ncc(-c3ccccc3)cn2)cn1
InChIKey: XEROGGJQAKGSKJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled STK substrate-1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 273.3, ALogP 3.15, HBA 5, HBD 1, PSA 74.49, QED 0.79
Compound (SMILES): CC(C)[C@H](NC(=O)c1nc(-c2nccs2)sc1C1CC1)c1ccc(C(=O)NO)cc1
InChIKey: DLXQOPMDDGRKNQ-HNNXBMFYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant His6/GST-tagged human HDAC1 expressed in baculovirus infected High5 insect cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence based assay
Measurement: IC50 = 38.25 nM (pChEMBL 7.420000076293945)
Descriptors: MW 442.57, ALogP 4.39, HBA 7, HBD 3, PSA 104.21, QED 0.37
Compound (SMILES): CC(C)(CS(=O)(=O)c1ccc(-c2cncc(F)c2)cc1)C(=O)N[C@H](C#N)CC(N)=O
InChIKey: ISURLBXHWWQVTE-INIZCTEOSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC as substrate measured for every 2 mins for 60 mins by fluorescence-based microplate reader analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 432.48, ALogP 1.57, HBA 6, HBD 2, PSA 143.01, QED 0.65
Compound (SMILES): COC(=O)Nc1nc2cc(OS(=O)(=O)c3c(Cl)cccc3Cl)ccc2[nH]1
InChIKey: RHTMVMVHTOFWNI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild type phosphorylated MET (unknown origin) pre-incubated for 30 mins before biotinylated poly(glutamate-alanine-tyrosine) peptide addition and measured after 5 mins by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 416.24, ALogP 3.82, HBA 6, HBD 2, PSA 110.38, QED 0.63
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCC)c(C(=O)O)c1O
InChIKey: CZXWOKHVLNYAHI-LSDHHAIUSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of recombinant human DAGLalpha expressed in COS7 cells using [14C]-oleoyl-2-arachidonoyl-glycerol as substrate measured after 20 mins by beta-counting method
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 330.42, ALogP 4.76, HBA 3, HBD 3, PSA 77.76, QED 0.68
Compound (SMILES): COc1ccc2nc(-c3ccccc3)cc(N/N=C/Cc3ccccc3)c2c1
InChIKey: DIUZIOROTORYAL-MFKUBSTISA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 expressed in Escherichia coli using DCPIP as substrate by spectrophotometry
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 367.45, ALogP 5.55, HBA 4, HBD 1, PSA 46.51, QED 0.36
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(O)c(Cl)c5)CC4)cc3)[nH]c2c1=O
InChIKey: OSURRZXGJWBWBW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human A2B adenosine receptor expressed in CHO cell membranes measured after 75 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 3.55 nM (pChEMBL 8.449999809265137)
Descriptors: MW 545.02, ALogP 2.36, HBA 8, HBD 3, PSA 144.39, QED 0.34
Compound (SMILES): COC(=O)[C@@H]1CC(=O)N(c2ccc(OC)cc2)[C@H]1c1ccc(S(N)(=O)=O)cc1
InChIKey: JIXJQYLYFCMQJV-AEFFLSMTSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 441.4 nM (pChEMBL 6.360000133514404)
Descriptors: MW 404.44, ALogP 1.61, HBA 6, HBD 1, PSA 116, QED 0.76
Compound (SMILES): O=P(O)(O)Oc1cc(OP(=O)(O)O)c(OP(=O)(O)O)cc1OP(=O)(O)O
InChIKey: OFSQKFMVBPORNX-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Displacement of 2FAMInsP5 from recombinant human N-terminal His-tagged SHIP2 (419 to 832 residues) expressed in Escherichia coli Rosetta2 (DE3) cells by fluorescence polarization assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 462.03, ALogP -0.43, HBA 8, HBD 8, PSA 267.04, QED 0.23
Compound (SMILES): N#Cc1ccccc1-c1ccc(C(=O)NCCc2ccccc2F)nc1
InChIKey: LGOAGBWXXSGFBX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha transcriptional activity in hypoxia-induced human HCCLM3 cells co-transfected with luciferase reporter plasmid containing five copies of HREs and pRL-SV40 plasmid encoding Renilla luciferase incubated with compound under normoxia for 1 hr followed by hypoxia induction and measured after 24 hrs by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 8530 nM (pChEMBL 5.070000171661377)
Descriptors: MW 345.38, ALogP 3.73, HBA 3, HBD 1, PSA 65.78, QED 0.77
Compound (SMILES): Cc1c(C(=O)N2C3CCC2CN(c2ccccc2)C3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: IVBDIPIPSVTMAV-UHFFFAOYSA-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 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 429.48, ALogP 2.01, HBA 7, HBD 1, PSA 91.53, QED 0.54
Compound (SMILES): O=C(CCCOc1ccccc1)Nc1ncc(C(=O)O)s1
InChIKey: KPEFYSJGGSTAON-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 306.34, ALogP 2.64, HBA 5, HBD 2, PSA 88.52, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NC(CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
InChIKey: RDHRVWHJDSNKHA-VYRHWTEQSA-N
Target: BTB/POZ domain-containing protein KCTD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CX2
Assay: Binding affinity to recombinant human 6X His-tagged KCTD12 T1 domain (27 to 131 residues) expressed in Escherichia coli BL21 DE3 cells preincubated for 1 hr followed by probing with HRP-conjugated 6X-His tag antibody for 0.5 hrs by SPOT peptide microarray analysis
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 1958.3
Compound (SMILES): Cc1cnc(NC(=O)CCCOc2cncc(C(F)(F)F)c2)s1
InChIKey: KISJZXLRPJGWQL-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 345.35, ALogP 3.66, HBA 5, HBD 1, PSA 64.11, QED 0.81
Compound (SMILES): C[C@@H]1COCCN1c1ncnc2sc(-c3cc[nH]n3)nc12
InChIKey: ODBIQRURBNVYGH-MRVPVSSYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in mouse MEF cells harboring TSC1 deletion mutant assessed as reduction in PS6 phosphorylation incuabted for 2 hrs alexa fluor 594 and Hoechst staining based fluorescence assay
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 302.36, ALogP 1.7, HBA 7, HBD 1, PSA 79.82, QED 0.78
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c([S+]([O-])Cc2ccccc2)cc1Cl
InChIKey: JLKREKAPCORGQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 455, ALogP 3.36, HBA 4, HBD 2, PSA 112.32, QED 0.65
Compound (SMILES): Cc1cccc(C(=O)n2c(-c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)nc3ccccc32)c1
InChIKey: MCYFUVYHIRJHAB-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH in presence of radiolabelled substrates and acetyl-coA by enzyme coupled FabD/FabH assay system
Measurement: IC50 = 34110 nM (pChEMBL 4.46999979019165)
Descriptors: MW 472.52, ALogP 6.69, HBA 5, HBD 0, PSA 52.71, QED 0.29
Compound (SMILES): Nc1nc(C(=O)NNC(=O)Nc2ccc(Cl)cc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: USLTWVODMNCJML-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 537.1 nM (pChEMBL 6.269999980926514)
Descriptors: MW 450.87, ALogP 0.62, HBA 8, HBD 5, PSA 187.12, QED 0.36
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@H](CCCCN)C(N)=O)cc1
InChIKey: WZBDAEGABBXMBE-TZSIYICJSA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1718.96
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1nc2cc(CC(=O)NC)ccc2o1
InChIKey: NZJQCLYGUUIOPI-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as reduction in chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by chemerin addition
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 495.59, ALogP 4.77, HBA 7, HBD 2, PSA 112.83, QED 0.29
Compound (SMILES): N#CCC(=O)NCCSc1nonc1/C(=N/O)Nc1ccc(F)c(C(F)F)c1
InChIKey: MPQHGJYWUCBAFZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal GST-tagged IDO1 expressed in Escherichia coli Rosetta(DE3) pLysS using L-tryptophan as substrate measured after 1 hr by fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 414.37, ALogP 2.52, HBA 8, HBD 3, PSA 136.43, QED 0.15
Compound (SMILES): Cc1[nH]c(=O)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(C)C)CC4)nc3)cc3c2cnn3C(C)C)c2c1CCCC2
InChIKey: QDDGVKYTJWRECS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 histone methyltransferase activity of EZH2/EED/SUZ12 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 581.77, ALogP 5.02, HBA 7, HBD 2, PSA 99.15, QED 0.32
Compound (SMILES): CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)s1
InChIKey: OKCNMNZUGPEPJG-FJITVDBRSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human full length SGLT2 expressed in NIH3T3 cells measured after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by scintillation counter method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 376.47, ALogP 2.09, HBA 6, HBD 3, PSA 79.15, QED 0.76
Compound (SMILES): COC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3cccc4cc[nH]c34)nn2C)cc1
InChIKey: SKDFOQGIQRRSFP-OAHLLOKOSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 480.55, ALogP 3.01, HBA 7, HBD 2, PSA 123.15, QED 0.39
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: MFMVYBPYDSNLTE-LWMCYQQMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 77.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1650.92
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)c1cccc(Cc2ccccc2)c1.O=C(O)C(F)(F)F
InChIKey: QXCKSQSCFNLQCL-UFABNHQSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat mu-type opioid receptor expressed in rat C6 cell membranes incubated for 1 hr in shaker by liquid scintillation counting method
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 402.54, ALogP 4.35, HBA 3, HBD 3, PSA 75.35, QED 0.55
Compound (SMILES): O=C(O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1cccc(F)c1
InChIKey: MSLWUPCPUHWXGO-QMOZSOIISA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 730.15, ALogP 4.4, HBA 6, HBD 7, PSA 206.79, QED 0.08
Compound (SMILES): O=C(NCc1ccccn1)c1nc(CCN2CCc3nc4ccccc4n3C2)sc1Cl
InChIKey: ONVMPHKXAWVFLJ-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 452.97, ALogP 3.53, HBA 7, HBD 1, PSA 75.94, QED 0.48
Compound (SMILES): CCN(CC)CCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccccc4)cc23)CC1
InChIKey: VQIIDCSRXUTGCN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta in human CD14-positive monocytes assessed as reduction in LPS-stimulated TNFalpha secretion preincubated for 30 mins followed by LPS stimulation and measured after 24 hrs by Alpha screen assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 496.68, ALogP 4.17, HBA 4, HBD 2, PSA 99.5, QED 0.44
Compound (SMILES): O=C(Cc1ccc(Oc2ccccc2)cc1)NCCc1ccc(C(F)(F)F)cc1
InChIKey: DUBANURTRNKXCU-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of (His)6 tagged human recombinant LTA4H expressed in Escherichia coli BL21(DE3) using non-fluorescent L-arginine-7-amino-4-methylcoumarine as substrate preincubated for 30 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 399.41, ALogP 5.4, HBA 2, HBD 1, PSA 38.33, QED 0.58
Compound (SMILES): Cc1occ(O)c(=O)c1C(=O)Nc1ccc(F)cc1
InChIKey: LGOZWLLEFUBGPX-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 < 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 263.22, ALogP 2.05, HBA 4, HBD 2, PSA 79.54, QED 0.87
Compound (SMILES): Cc1c(-c2ccc(/C=C3/SC(=N)NC3=O)o2)ccc([N+](=O)[O-])c1C
InChIKey: VMHDKSJEGBWITL-VGOFMYFVSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta H350L mutant (2 to end residues) at 10 uM using phospho GS2 peptide as substrate after 40 mins by [gamma-33ATP] radiometric assay
Measurement: IC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 343.36, ALogP 3.61, HBA 6, HBD 2, PSA 109.23, QED 0.5
Compound (SMILES): COc1cc2c(OC[C@@H]3CCC(=O)N3)ncc(Br)c2cc1C(N)=O
InChIKey: IPUGCJLTEYLCFC-QMMMGPOBSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Binding affinity to human IRK1 using myelin basic protein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.23, ALogP 1.76, HBA 5, HBD 2, PSA 103.54, QED 0.8
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)Nc1cc(NC(=O)c2ccccc2)ccc1N1CCCC1
InChIKey: JOZBIBZIRIKWFL-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) by NADPH depletion assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 448.95, ALogP 6.14, HBA 3, HBD 3, PSA 73.47, QED 0.44
Compound (SMILES): O=C(NCCN1CCN(c2ccc(Br)cc2)CC1)NN(Cc1ccccc1)c1ccccc1
InChIKey: JAKWNDCWFUEYHH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2S receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 508.46, ALogP 4.49, HBA 4, HBD 2, PSA 50.85, QED 0.44
Compound (SMILES): CC1CCCc2c(-c3cccnc3)nc(N)nc21
InChIKey: RFSYUGSMHROAIA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at recombinant human Gi-coupled H3 receptor expressed in HEK293T cells assessed as reduction in histamine-induced inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 to 15 followed by histamine addition for 10 mins and subsequent forskolin-stimulation by Glo-sensor assay
Measurement: IC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 240.31, ALogP 2.56, HBA 4, HBD 1, PSA 64.69, QED 0.83
Compound (SMILES): COc1cccc(CN(C)C(=O)Cn2c3ccccc3c3cc(-c4ccc(Cl)cc4)ccc32)c1
InChIKey: ASDBAVZYYIJBNG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 1696 nM (pChEMBL 5.769999980926514)
Descriptors: MW 468.98, ALogP 6.78, HBA 3, HBD 0, PSA 34.47, QED 0.27
Compound (SMILES): O=C(Nc1c(Cl)cccc1Cl)c1ccccc1
InChIKey: KGDQECZKWWPUTK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylcholine chloride as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins under dark condition by Ellman's method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 266.13, ALogP 4.25, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Cc1cc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)ccc1S(=O)(=O)N(C)C1CC1
InChIKey: RVXQLGUVBWJBDK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 462.58, ALogP 3.38, HBA 5, HBD 2, PSA 105.39, QED 0.6
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OC)c(OC)c1
InChIKey: XLNILNKCBURGMC-FPNNDXFKSA-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-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 796.83, ALogP 4.03, HBA 12, HBD 5, PSA 249.34, QED 0.04
Compound (SMILES): Nc1c(C(=O)NCc2ccc(C(=O)NC3CC3)cc2)cnn1-c1ccccc1
InChIKey: FOPATQVKLFOSJE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 375.43, ALogP 2.28, HBA 5, HBD 3, PSA 102.04, QED 0.61
Compound (SMILES): O=C(NCc1ccccn1)c1nc(CCNCCc2nc3ccccc3[nH]2)sc1Cl
InChIKey: CLSBUDSVXZVEID-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 440.96, ALogP 3.37, HBA 6, HBD 3, PSA 95.59, QED 0.35
Compound (SMILES): OCC(O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12
InChIKey: PRJPNUKRHKIXDU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of recombinant mouse 11beta-HSD1 expressed in HEK293 cell microsomes using [3H]cortisone as substrate after 4 hrs by homogeneous immuno-radiometric scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.79, ALogP 2.49, HBA 5, HBD 2, PSA 70.65, QED 0.77
Compound (SMILES): O=C(O)c1ncsc1NS(=O)(=O)c1cccnc1
InChIKey: OLGRJQGVXXCIMN-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Binding affinity to NDM1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant using MEM as substrate by Dixon plot analysis
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 285.31, ALogP 1.04, HBA 6, HBD 2, PSA 109.25, QED 0.87
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)NCC3CCCCC3)cc(N3CCCCC3)c2)c1
InChIKey: CPENPHULHCEEFK-PQQNNWGCSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every min for 8 to 15 mins by FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 654.9, ALogP 6.22, HBA 6, HBD 4, PSA 102.93, QED 0.16
Compound (SMILES): CCC(=O)NCc1ccc(Nc2nc(Nc3ccccc3C(=O)NC)c3cc[nH]c3n2)c(OC)c1
InChIKey: SLGWUPRYZVOQMV-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 using tubulin as substrate measured after 4 hrs by [gamma-32P]-ATP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.54, ALogP 3.84, HBA 7, HBD 5, PSA 133.06, QED 0.25
Compound (SMILES): O=C(NO)c1ccc(CN2CCCc3cc(Cl)ccc32)cc1
InChIKey: MNAYBFFSFQRSIT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal His/FLAG tagged human HDAC1 (1 to 482 residues) expressed in baculovirus infected sf9 insect cells using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 316.79, ALogP 3.41, HBA 3, HBD 2, PSA 52.57, QED 0.67