lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)CN(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)cc1
InChIKey: YFDONGOZGGRPOE-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 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 480.55, ALogP 2.08, HBA 7, HBD 2, PSA 131.69, QED 0.52
Compound (SMILES): N=C(N)NCCCCCC(=O)O[C@H]1C[C@H](n2cc([125I])c(=O)[nH]c2=O)O[C@@H]1CO
InChIKey: XXPWTHNTHNMLDQ-DCVTVVLPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Substrate activity at NET in human SK-N-SH cells assessed as inhibition of drug uptake by measuring MIBG IC50 incubated for 1 hr in presence of nonradioactive MIBG by gamma counting method
Measurement: IC50 = 76200 nM (pChEMBL 4.119999885559082)
Descriptors: MW 509.3, ALogP -0.62, HBA 8, HBD 5, PSA 172.52, QED 0.1
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3cnc(C(F)F)cn3)ccc2F)CCSC(N)=N1
InChIKey: CVKJPGNYHYLYIO-KRWDZBQOSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin) using Mca-APP Swedish Lys-Met/Asn-Leu mutant-Dnp quencher as substrate by fluorescence assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 395.41, ALogP 3.47, HBA 6, HBD 2, PSA 93.26, QED 0.83
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@H](C)O)cc21
InChIKey: KTPYOTKTDCLZHR-SFHVURJKSA-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 429.52, ALogP 3.45, HBA 5, HBD 3, PSA 87.38, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2ccccc2)c2ccc(F)cc2)CC1
InChIKey: MTISNBALOIDBIX-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 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 491.61, ALogP 4.27, HBA 5, HBD 2, PSA 60.08, QED 0.33
Compound (SMILES): O=C(O)c1ccc(COc2ccc(I)cc2)cc1
InChIKey: WTRXQLMREUPNNT-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human Gal4-DBD fused RXRbeta LBD expressed in HEK293T cells after 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 354.14, ALogP 3.57, HBA 2, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): CC(C)CN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(NC(=O)c3cc(C4CC4)on3)CC2)CC1
InChIKey: QOAQQBRCZKPZOI-UAPYVXQJSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant SMYD3 (unknown origin) transfected in human HEK293 cells assessed as reduction in MEKK2 methylation incubated for 24 hrs by cellular mechanistic assay
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 466.65, ALogP 2.88, HBA 6, HBD 2, PSA 104.54, QED 0.58
Compound (SMILES): COc1cc(NCc2cc3cc(Cl)c(OCCN4CCCC4=O)cc3[nH]c2=O)ccc1C#N
InChIKey: OUSJMTATPGEBST-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132C mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 466.93, ALogP 3.68, HBA 6, HBD 2, PSA 107.45, QED 0.52
Compound (SMILES): CCCSCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)c1C
InChIKey: AGLACBUGGFDYJZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in LPS-induced mouse J774 cells assessed as inhibition of PEG2 production after 24 hrs by radioimmuno assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 431.6, ALogP 5.68, HBA 4, HBD 0, PSA 39.07, QED 0.43
Compound (SMILES): Fc1ccc2nc(-c3cccnn3)n(C3CC3)c2c1
InChIKey: YSEZQXBJGZVKFR-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human recombinant CYP11B1 using deoxycortisol as substrate incubated for 60 mins by cell-based HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 254.27, ALogP 2.97, HBA 4, HBD 0, PSA 43.6, QED 0.71
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(NC(=O)c3cccc(OC)c3)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: UDSNYKWEDWNLBC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human N-terminal GST-tagged EGFR (695 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 153.5 nM (pChEMBL 6.809999942779541)
Descriptors: MW 519.61, ALogP 3.61, HBA 9, HBD 3, PSA 120.95, QED 0.31
Compound (SMILES): Cn1c(=O)n(CCCCN2CCN(C3CCCCC3)CC2)c2ccccc21
InChIKey: WSCMDSDVNPOTBT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain homogenates. Twelve concentrations of each test ligand (0.001-1,000 nM) were incubated for 120 min at 25° C. in 50 mM Tris-HCl, pH 8.0 with 500 μg membrane protein, and 5 nM [3H](+)-pentazocine (for σ1 assays) or 3 nM [3H]DTG plus 300 nM (+)-pentazocine (for σ2 assays); non-specific binding was determined in the presence of 10 μM haloperidol. The assays were terminated with ice-cold 10 mM Tris-HCl, pH 8.0, followed by two washes through glass fiber filters that were pre-soaked for at least 30 min in 0.5% polyethyleneimine.
Measurement: Ki = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 370.54, ALogP 3.07, HBA 5, HBD 0, PSA 33.41, QED 0.73
Compound (SMILES): COC(=O)c1ccc2ccccc2c1OCCCCCCCC(=O)NO
InChIKey: MHNICVIDZOWYFE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using fluorogenic HDAC substrate measured after 15 mins by fluorimetry assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 359.42, ALogP 3.85, HBA 5, HBD 2, PSA 84.86, QED 0.29
Compound (SMILES): COCc1ccc(-c2cc3c(N[C@@H](C)c4ccn(C)n4)c(C(N)=O)cnc3cc2F)c(F)n1
InChIKey: PGGHAVFPFPAMEW-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as reduction in Chk1 phosphorylation at Ser-345 residue after 60 mins in presence of 4-nitroquinoline-1-oxide by Hoechst 33258 staining based plate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.47, ALogP 3.73, HBA 7, HBD 2, PSA 107.95, QED 0.41
Compound (SMILES): Cc1cccc(CN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)c1
InChIKey: FFKNBINJJFIFBH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX2 from recombinant human adenosine A2a receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 339.4, ALogP 1.15, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1Cc1c[nH]c2ccccc12.O=C(O)C(F)(F)F
InChIKey: QKRVQOMBJHUTRE-NZVWQYCTSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum N-terminal His6-tagged falcipain-2 (35 residues) expressed in Escherichia coli M15 pREP4 using Z-Lue-Arg-AMC as substrate measured after 30 mins by spectrofluorometric method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 726.92, ALogP 3.88, HBA 7, HBD 4, PSA 152.94, QED 0.15
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CSCC[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](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: LZQFSMQRYQELJM-SYCRBBGNSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1666.93
Compound (SMILES): COc1cc(C(=O)NS(C)(=O)=O)c(F)cc1-c1cnc(OC2CCC2)c(Cl)c1
InChIKey: DGHAHFNJROJTII-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells incubated for 3 to 5 mins at -50 mV holding potential by electrophysiology assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 428.87, ALogP 3.17, HBA 6, HBD 1, PSA 94.59, QED 0.76
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)ccc3oc4ccc(-c5ccc(F)nc5)cc4c32)c1
InChIKey: UEECPQPAHKVRRO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by ADP-gloassay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 425.42, ALogP 5.06, HBA 5, HBD 1, PSA 77.13, QED 0.32
Compound (SMILES): Clc1ccc2sc(SCCCN3CCCCCC3)nc2c1
InChIKey: LBDCFVMJSABIKC-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from sigma2 receptor (unknown origin) incubated for 120 mins by scintillation counting method
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 340.95, ALogP 5.31, HBA 4, HBD 0, PSA 16.13, QED 0.54
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(Cc2nocc2-c2ccccc2)C3)n(C)c1=O
InChIKey: FNYUIIOBZLKBHI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX from A2A receptor in rat brain striatum membranes measured after 30 mins by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 392.42, ALogP 1.1, HBA 9, HBD 0, PSA 91.09, QED 0.52
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nnc(SCc2nc3ccccc3[nH]c2=O)s1
InChIKey: GMRCTFYPGZEFRJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 1287.4 nM (pChEMBL 5.889999866485596)
Descriptors: MW 444.93, ALogP 4.36, HBA 7, HBD 3, PSA 112.66, QED 0.31
Compound (SMILES): O=C(c1c2c(nn1-c1ccccc1)CCC(NCCc1ccc(C(F)(F)F)cc1)C2)N1CCCCC1
InChIKey: LHLHLIHYHPJXJT-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from sigma2 receptor (unknown origin) after 120 mins in presence of sigma1 antagonist (+)-SKF10047 by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 496.58, ALogP 5.21, HBA 4, HBD 1, PSA 50.16, QED 0.51
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)ccc1N
InChIKey: HOLYWGUNGJZIDQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using Fluor-de-Lys as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 8210 nM (pChEMBL 5.090000152587891)
Descriptors: MW 411.46, ALogP 4.83, HBA 4, HBD 3, PSA 93.45, QED 0.41
Compound (SMILES): Cc1ccnc(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)c1
InChIKey: ONZXVFDELDKKKR-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 406.52, ALogP 2.99, HBA 6, HBD 3, PSA 95.59, QED 0.39
Compound (SMILES): Oc1cccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2Cl)c1
InChIKey: QPQBXEMLYCHWJW-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Displacement of (6-FAM)KI(pY)VV from full length PKMYT1 (unknown origin) by fluorescence polarization immuno assay
Measurement: IC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 397.87, ALogP 4.16, HBA 7, HBD 3, PSA 82.54, QED 0.6
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC3=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N2
InChIKey: WONGRAWCJSVHOJ-GYRZNHFHSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using Ac-RM(O2)YR-pNA as substrate preincubated for 30 mins followed by substrate addition and measured for 7 mins by spectrophotometric method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 3560.06
Compound (SMILES): CCc1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1
InChIKey: MRABWNRNUTUZGB-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P58215
Assay: Inhibition of recombinant C-terminal His-tagged human LOXL3 (1 to 753 residues) expressed in CHO cells using cadaverine hydrochloride as substrate preincubated for 1 hr followed by substrate addition by ROS-Glo assay
Measurement: IC50 = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 358.49, ALogP 3.66, HBA 5, HBD 1, PSA 73.05, QED 0.76
Compound (SMILES): C[C@H](NC(=O)c1c(-c2ccsc2)nnn1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1
InChIKey: IGXPOAUKEREIJL-AWEZNQCLSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Antagonist activity at mouse EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 500.5, ALogP 5.26, HBA 6, HBD 2, PSA 97.11, QED 0.36
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CCCCCCN1CCN(c2ccccn2)CC1
InChIKey: NZAYAJKIYZAQIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OHDPAT from recombinant human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 442.56, ALogP 4.21, HBA 5, HBD 0, PSA 56.75, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: KBMCPEFQZUJODL-GAGWOGNQSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 782.95, ALogP -1.39, HBA 10, HBD 11, PSA 316.63, QED 0.04
Compound (SMILES): Cc1c(C(=O)N2CC(N3CCC(F)(F)C3)C2)cnn1-c1nc2[nH]ccc2c(=O)[nH]1
InChIKey: MQPWSQPMEGNIGZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 403.39, ALogP 0.91, HBA 6, HBD 2, PSA 102.91, QED 0.68
Compound (SMILES): COc1ccc(-c2cc(=O)n3nc(C)c(Cc4ccc(Cl)cc4)c3[nH]2)cc1
InChIKey: MJASFJWUMZDVEP-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Biochemical Assay for CK2 Activity: Purified CK2a2 (NP_001887; human full-length protein, GST tagged) from insect cells (final concentration 1.2 nM) is added to freshly prepared Base Reaction Buffer containing 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO and CK2 sub [RRRDDDSDDD] (20 μM final). Test compounds in DMSO are then added and the mixture, followed by delivery of 33P-ATP (specific activity 0.01 μCi/μl final) to initiate the reaction. The kinase reaction is incubated for 120 min at room temperature. The entire reaction mixture is washed through onto a P81 Phosphocellulose paper and washed three times for 10 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.85, ALogP 4.25, HBA 4, HBD 1, PSA 59.39, QED 0.58
Compound (SMILES): COc1ccc(OCC(C)N2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: BKHZTSXNFSOLCO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2R expressed in CHOK1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment measured after 120 mins by beta-galactosidase based PathHunter assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.48, ALogP 2.93, HBA 5, HBD 0, PSA 51.24, QED 0.73
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](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: VYDLUZLASWWHPD-GYNPXINJSA-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 1861.19
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIKey: OCVZUJDOHLMJJV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 364.43, ALogP 4.6, HBA 4, HBD 1, PSA 72.2, QED 0.57
Compound (SMILES): Cc1cnc(-c2cc(Cl)ccc2F)cc1-n1c(=O)n(CC(N)=O)c2cnccc21
InChIKey: LVEUPFUJRKZPEN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in TGF beta1-stimulated HEK293T cells by SMAD binding element-driven beta lactamase reporter gene assay
Measurement: EC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 411.82, ALogP 2.84, HBA 6, HBD 1, PSA 95.8, QED 0.56
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: WDMRMTAXJBLPSA-QPLNMOKZSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor low affinity site expressed in HEK293 cells coexpressing Rluc8-tagged Galphaq, N-terminal GFP-tagged Ggamma2 and Gbeta1 protein incubated for 2 mins by Gq protein activation based BRET assay
Measurement: EC50 = 74.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 1007.21
Compound (SMILES): O=C1COc2ccc(-c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)cc2N1c1ccccc1
InChIKey: WVNZWDRLIFLVOG-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.51, ALogP 5.35, HBA 4, HBD 1, PSA 75.71, QED 0.42
Compound (SMILES): O=C(c1ccccc1)N1N=CCC1c1ccccc1
InChIKey: VATSZXIZOIMIAN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human GST/His-tagged RIP1 (1 to 375 residues) expressed in baculovirus expression system assessed as reduction in autophosphorylation measured after 4 hrs in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 250.3, ALogP 3.26, HBA 2, HBD 0, PSA 32.67, QED 0.8
Compound (SMILES): N#Cc1ccccc1CN(c1ccc([N+](=O)[O-])c(Br)c1)n1cnnc1
InChIKey: CXRKTLMZZSGIMW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-trifluoromethylcoumarin as substrate incubated for 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 399.21, ALogP 3.29, HBA 7, HBD 0, PSA 100.88, QED 0.48
Compound (SMILES): CC(C)NC[C@H](O)COc1ccccc1CCCCNC(=O)NCCCCc1ccccc1OC[C@@H](O)CNC(C)C
InChIKey: PUWIYASNLCNTSN-KYJUHHDHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at beta1 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 586.82, ALogP 3.81, HBA 7, HBD 6, PSA 124.11, QED 0.12
Compound (SMILES): Nc1nc(N/N=C/c2ccc(-c3ccccc3)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: PPUKIHRLXKYNBF-LJLWDHIUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting method
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 461.48, ALogP 1.13, HBA 11, HBD 5, PSA 163.93, QED 0.21
Compound (SMILES): O=C(NCc1ccco1)C1CCN(Cc2ccccc2)CC1
InChIKey: XQOXORDWUICBCW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.39, ALogP 2.81, HBA 3, HBD 1, PSA 45.48, QED 0.92
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(CCCCOc5ccc(-c6cc(=O)c7cc(C)ccc7o6)cc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: UPRYVYNDEGFWFD-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 847.92, ALogP 9, HBA 13, HBD 0, PSA 154.35, QED 0.06
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(C(=O)N[C@@H]3CCN(C#N)C3)nn(CC(C)C)c2c1
InChIKey: GPFMOHHORSUPPX-QGZVFWFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 406.49, ALogP 3.25, HBA 7, HBD 1, PSA 99.98, QED 0.65
Compound (SMILES): CCOc1cc(-c2ccc(C(=O)NCNC(=O)[C@H](CCc3ccccc3)[C@@H](CC)N(O)C=O)o2)cc(P(=O)(O)O)c1
InChIKey: HXBLZCSTDNJRAK-DNQXCXABSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-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 587.57, ALogP 2.83, HBA 7, HBD 5, PSA 178.64, QED 0.06
Compound (SMILES): CC(=O)Nc1cc(-c2[nH]c(C(N)=O)nc2-c2ccc(F)cc2)ccn1
InChIKey: ZWAPUYGIROZERD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha MAPK (unknown origin) by ADP-Glo assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 339.33, ALogP 2.34, HBA 4, HBD 3, PSA 113.76, QED 0.68
Compound (SMILES): Cc1cc(C)c2c(N)c(C(O)c3ccc(F)c(Cl)c3)sc2n1
InChIKey: GSNUOLPDGSSMCI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation activity at rat M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.82, ALogP 4.37, HBA 4, HBD 2, PSA 59.14, QED 0.73
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ncc(-c4cccc(F)c4)o3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: YXRKOLSGZLCLJX-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 488.48, ALogP 2.27, HBA 9, HBD 1, PSA 117.56, QED 0.41
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CC5(CCCN5)C4)cc3)sc2n1
InChIKey: FEMNCXJHYURFNI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 421.57, ALogP 3.1, HBA 6, HBD 3, PSA 83.28, QED 0.59
Compound (SMILES): CCCc1cc2c(c(O)c1C(=O)O)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
InChIKey: IQSYWEWTWDEVNO-ZIAGYGMSSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 330.42, ALogP 4.65, HBA 3, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): Oc1ccc2c(c1)CCCC(c1ccc(Cl)cc1F)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: SBYBTXOHVSSANB-VWLOTQADSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogen Receptor Coactivator Assay: It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-binding domain, (ii) Tb-labeled His6 antibody, (iii) a fluorescein-labeled PGC1α coactivator peptide (EAEEPSLLKKLLLAPANTQ), and (iv) estradiol, results in a decrease of the TR-FRET signal due to dissociation of the coactivator peptide. His6-ERα298-554 proteins were expressed as WT or D538G or Y537S mutants in E. coli and purified by affinity chromatography. The assay works in a homogeneous mix-and-read format. In a typical experiment, a 4 μL mixture of 0.5 nM His6-ERα298-554, 0.5 nM Tb-labeled His6 antibody, 250 nM PGC1a peptide, and 3 nM estradiol in 100 mM potassium phosphate, pH 7.4, 0.01% Tween-20, 0.02% NaN3, 5 mM DTT, was added to 40 nL test compound in DMSO and incubated overnight at room temperature. The TR-FRET 520:495 nm emission ratio was calculated and used to determine the IC50 value from a dose response curve fit to the 4-parameter logistic equation. The antagonist activity with respect to estrogen receptors in this test is given by the concentration which inhibits 50% of the estrogen receptor activity (or IC50) in nM.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 510.02, ALogP 7.29, HBA 3, HBD 1, PSA 32.7, QED 0.36
Compound (SMILES): Cc1cccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)c1
InChIKey: MPTNSHNLCJDOLU-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.54, ALogP 4.1, HBA 8, HBD 2, PSA 101.28, QED 0.36
Compound (SMILES): CN(C)C(=O)/C(C#N)=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIKey: GJMZWYLOARVASY-NTCAYCPXSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) in presence of ATP by radiometric assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 428.5, ALogP 4.67, HBA 6, HBD 1, PSA 103.74, QED 0.38
Compound (SMILES): N#Cc1ccc(CSc2ccc3nc(N)sc3c2)cc1
InChIKey: QGVLQSFGSQHYEK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 297.41, ALogP 4.04, HBA 5, HBD 1, PSA 62.7, QED 0.74
Compound (SMILES): CCNc1[nH]c(=O)n(O)c(=O)c1C(=O)NCc1cccc(Cl)c1F
InChIKey: URCPMYGBTKVLMJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length HIV1 reverse transcriptase using RNA-DNA duplex HTS-1 substrate
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 356.74, ALogP 0.93, HBA 6, HBD 4, PSA 116.22, QED 0.59
Compound (SMILES): Cc1c(C)c2ccc(OC3CCN(CC(=O)c4ccccc4)CC3)cc2oc1=O
InChIKey: XBOQNZPZRIVLIZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in microsomes of baculovirus-infected insect cell using kynuramine as substrate preincubated for 20 mins followed by protein addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 391.47, ALogP 4.14, HBA 5, HBD 0, PSA 59.75, QED 0.48
Compound (SMILES): CN1CC[C@H]2c3ccc(O)cc3OC[C@]21C
InChIKey: SEPSSYLGBRIKNC-WCQYABFASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-Pentazocine from human recombinant sigma1 receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 219.28, ALogP 1.96, HBA 3, HBD 1, PSA 32.7, QED 0.72
Compound (SMILES): CCOc1ccc(CN2CCCC2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
InChIKey: DYFWFMUVZWQKQN-BQAIUKQQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOR expressed in CHO cell membranes incubated for 1 hr by liquid scintillation counting assay
Measurement: Ki = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 425.57, ALogP 3.19, HBA 5, HBD 3, PSA 87.82, QED 0.57
Compound (SMILES): O=C(NCc1ncc(C(F)(F)F)cc1Cl)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)[C@@H](C1CC1)N2S(=O)(=O)c1ccc(F)cc1
InChIKey: PZGSYNNVPNLHQG-AREMUKBSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000335a DRD1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 672.12, ALogP 5.26, HBA 6, HBD 1, PSA 113.51, QED 0.36
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2ccc(O)c(OC)c2)cc2[nH]ncc12
InChIKey: WIXNJAYCHQCWTQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human His-tagged JAK3 expressed in baculovirus using biotin-synthetic peptide as substrate after 20 mins by HTRF assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 347.4, ALogP 2.71, HBA 5, HBD 3, PSA 104.31, QED 0.66
Compound (SMILES): CC(F)(F)[C@H]1OC[C@]2(c3cc(NC(=O)c4ccc(C#N)cn4)ccc3F)N=C(N)SC[C@H]12
InChIKey: JJADJMODPHLYCB-DAESXHAQSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 expressed in HEK293 cells after 4 hrs by ELISA
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 461.47, ALogP 3.27, HBA 7, HBD 2, PSA 113.39, QED 0.72
Compound (SMILES): Cc1cnc2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)c(Cl)cn12
InChIKey: IXQKPZSMAFSERF-QVSURHGTSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human A549 cells assessed as reduction in sDMA production after 48 hrs by Hoechst Stain/HCS CellMask Deep Red Stain based immunohistochemistry method
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 426.91, ALogP 2.54, HBA 8, HBD 3, PSA 114.49, QED 0.46
Compound (SMILES): Cc1cc(C)cc(C(=O)N(CCCCCC(=O)Nc2cc(-c3ccccc3)ccc2N)CC(=O)NCc2ccccc2)c1
InChIKey: ZZDRCLUTJPDPHV-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 insect cells using Boc-Lys(epsilon-acetyl)-AMC as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 576.74, ALogP 6.51, HBA 4, HBD 3, PSA 104.53, QED 0.12
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)[C@@H]2C[C@@H]2c2ccc(F)cc2)CC1
InChIKey: ITRMZYSEZBCBEC-RTBURBONSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP C4-2 cells transfected with PSA6.1-luc and pRL-TK measured by luciferase gene reporter assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 372.87, ALogP 4.24, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): COc1cc2c(-c3cnc(-c4ccc[nH]4)o3)c[nH]c2cc1Br
InChIKey: XCOSAQGGGZDYJN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD08
Assay: Inhibition of ERK8 (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 358.2, ALogP 4.59, HBA 3, HBD 2, PSA 66.84, QED 0.56
Compound (SMILES): CC(C)N1CCC(Nc2nc(C3CCCCC3)nc3cc(N4CCN(C)CC4)c(F)cc23)CC1
InChIKey: LKNCEFIPICJUQM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT1 (794 to 1294 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 468.67, ALogP 4.85, HBA 6, HBD 1, PSA 47.53, QED 0.68
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2ccc(Cl)cc2n(Cc2ccc(C(F)(F)F)cc2)c1=O
InChIKey: SZZIZAQWONFYCI-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of recombinant human HIF-PHD2 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 454.79, ALogP 3.24, HBA 5, HBD 3, PSA 108.63, QED 0.55
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)c1cn(C[C@H]3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@H]3NC(=O)[C@@H](N)CC)nn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.Cl.Cl
InChIKey: VVBQERCSMRPJEM-JFSJZNAWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP BIR3 domain (241 to 356 residues) expressed in Escherichia coli BL21 using AbuRPF-K(5-Fam)-NH2) (FITC-SMAC) incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 1061.3
Compound (SMILES): Cc1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)s1
InChIKey: USKNIXHMCBFGHJ-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 335.43, ALogP 3.65, HBA 4, HBD 2, PSA 68.01, QED 0.75
Compound (SMILES): O=C(c1cnn(-c2nc3c(c(=O)[nH]2)CCC3)c1)N1CCC(c2nc3cc(F)ccc3s2)CC1
InChIKey: BOEURQXXAPMOKJ-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 464.53, ALogP 3.21, HBA 7, HBD 1, PSA 96.77, QED 0.5
Compound (SMILES): CN1c2ccccc2CN([C@@H]2CCN(C#N)C2)S1(=O)=O
InChIKey: RCOIXFCUIKRIFI-GFCCVEGCSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 292.36, ALogP 0.74, HBA 4, HBD 0, PSA 67.65, QED 0.72
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCN(C)C)CC2)n1
InChIKey: MKRQBWZUYRPLDM-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110beta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 581.65, ALogP 1.01, HBA 12, HBD 0, PSA 122.05, QED 0.36
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1SCCNCCN1C(=O)c2cccc3c(N(C)C)ccc(c23)C1=O
InChIKey: JHFQKHKWBJQSEO-ILRYNQFESA-N
Target: Beta-hexosaminidase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P07686
Assay: Inhibition of recombinant human His6-tagged HexB expressed in Pichia pastoris using 4-Mu-GlcNAc as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 546.65, ALogP -0.23, HBA 10, HBD 5, PSA 151.67, QED 0.2
Compound (SMILES): O=C(NN=C1CCCCC1)c1ccc(Br)cc1
InChIKey: MYANQCMUOIPHBP-UHFFFAOYSA-N
Target: N-glycosylase/DNA lyase (SINGLE PROTEIN), Homo sapiens
UniProt: O15527
Assay: Inhibition of human OGG1 incubated for 30 mins using 8-oxo-Gua-containing substrate by TAMRA fluorescence-based assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 295.18, ALogP 3.5, HBA 2, HBD 1, PSA 41.46, QED 0.83
Compound (SMILES): O=c1c2cc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)ccc2nc2n1CCc1c-2[nH]c2ccccc12
InChIKey: ICHXBMLANDAMGM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 511.39, ALogP 5.21, HBA 5, HBD 2, PSA 96.85, QED 0.35
Compound (SMILES): Cc1cc(O)ccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CC(CF)C2)cc1
InChIKey: QDABNZLSCGLKNY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7:WS8 cells incubated for 18 hrs by dual luciferase reporter gene assay relative to control
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 507.58, ALogP 5.92, HBA 7, HBD 2, PSA 79.23, QED 0.27
Compound (SMILES): CC1=C(C(=O)Nc2cc(Cl)ccc2Cl)C(c2ccco2)C2=C(CCCC2=O)N1
InChIKey: GGTYQECCGLBHGS-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cells cotransfected with eYFP assessed as inhibition of forskolin-induced cAMP production measured after 1 hr by fluorescence plate reader assay
Measurement: EC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 417.29, ALogP 5.19, HBA 4, HBD 2, PSA 71.34, QED 0.72
Compound (SMILES): CN(O)C(=O)CS(=O)(=O)C(c1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: HLANOBCZDCGZQO-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli
UniProt: W8T2T2
Assay: Inhibition of recombinant Escherichia coli IspC expressed in Escherichia coli M15 using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 392.15, ALogP 1.43, HBA 5, HBD 3, PSA 132.21, QED 0.39
Compound (SMILES): COCc1nnc(N2C[C@@H]3C[C@]3(c3cccc(F)c3Cl)C2)n1-c1ccc(OC)nc1
InChIKey: IVBNDCRHXGVWPI-ZSEKCTLFSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human vasopressin V1B receptor expressed in HEK293 cells assessed as decrease in vasopressin-stimulated calcium flux measured after 10 mins by Fluo-4 dye based microplate reader based assay
Measurement: IC50 = 59416 nM (pChEMBL 4.230000019073486)
Descriptors: MW 429.88, ALogP 3.39, HBA 7, HBD 0, PSA 65.3, QED 0.6
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1cc(-c2cccs2)no1
InChIKey: REDWINSSNWWBGL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.39, ALogP 2.75, HBA 6, HBD 0, PSA 80.48, QED 0.73
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cc(C(=O)O)cc4c2ccn4C)C3=O)cc(C)c1Cl
InChIKey: FRTKAQXJOWYVMP-JOCHJYFZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak peptide binding to MBP-fused Mcl-1 (unknown origin) measured after 3 hrs in presence of 1% fetal bovine serum by TR-FRET assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 712.68, ALogP 9.01, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): CC(=O)N1CCC(n2cc(O)c(=O)cc2C)CC1
InChIKey: DVJBFIZBRIRHIU-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 250.3, ALogP 1.05, HBA 4, HBD 1, PSA 62.54, QED 0.81
Compound (SMILES): Cc1c(C(=O)N2CC3CC3(O)C2)cnn1-c1nc2sccc2c(=O)[nH]1
InChIKey: MLKKPBATVGXXDX-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 357.4, ALogP 0.69, HBA 7, HBD 2, PSA 104.11, QED 0.7
Compound (SMILES): Cc1cc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(Cl)c3)sc2nc1C
InChIKey: PNAOSQYOEDKVOU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 444, ALogP 3.53, HBA 6, HBD 3, PSA 83.28, QED 0.56
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)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: QQYHYTRWPFWGFA-IPAKRPMYSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12391
Assay: Antagonist activity at rat alpha6alpha3beta2beta3 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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1653.87
Compound (SMILES): CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2cnc(N)nc21
InChIKey: AWOSFEUBLOFLFP-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human A431 cells assessed as AKT phosphorylation at S473 residue incubated for 3 hrs by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 309.33, ALogP 2.38, HBA 8, HBD 2, PSA 121.67, QED 0.58
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1C(Nc1cccc3ccccc13)CC2
InChIKey: XOPXNGCOLGVRQP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4 BD2 (333 to 460 residues) by fluorescence polarization assay
Measurement: Ki = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 432.53, ALogP 5.47, HBA 6, HBD 2, PSA 81.65, QED 0.39
Compound (SMILES): CCC1(C#N)CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1
InChIKey: XTIVVPGZHVEUPI-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 379.42, ALogP 1.67, HBA 7, HBD 1, PSA 112.08, QED 0.74
Compound (SMILES): COc1cc(C(C)C)c(Cc2ccc(/C=C/C(C)(C)C(=O)NC(C)(C)C(=O)NCCN3CCNCC3)cc2C)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: RTSHWXBZADMJEC-JPPVAGQJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as reduction in sodium-dependent glucose uptake after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by microbeta counting method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 724.94, ALogP 2.19, HBA 10, HBD 7, PSA 172.85, QED 0.15