lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1Nc1nc(NC2CCCCC2)ncc1Cl
InChIKey: PUULEZVGOCFGSJ-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK9/cyclinK expressed in baculovirus infected Sf9 insect cells using PDKtide as substrate measured after 120 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.84, ALogP 4.93, HBA 4, HBD 2, PSA 49.84, QED 0.84
Compound (SMILES): Cc1ccccc1Nc1nc(NCc2ccco2)ncc1Cl
InChIKey: VRYINYCKUKGOPP-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK9/cyclinK expressed in baculovirus infected Sf9 insect cells using PDKtide as substrate measured after 120 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.78, ALogP 4.39, HBA 5, HBD 2, PSA 62.98, QED 0.73
Compound (SMILES): COCCN1CCN(c2ccc(Nc3nc(-c4ccc5cn[nH]c5c4)cn4ccnc34)cc2)CC1
InChIKey: WHGFBFBVIGJCHA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells assessed as reduction in antihuman IgM F(ab)2-induced phosphorylation of BLNK at Y96 residue preincubated for 1 hr followed by antihuman IgM F(ab)2 stimulation for 5 mins by MSD high bind plate assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 468.57, ALogP 3.78, HBA 8, HBD 2, PSA 86.61, QED 0.38
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: ZPPJQUHJUSSFKP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human N-terminal His-tagged Abl (2 to 1130 residues) expressed in baculovirus expression system using FAM-labelled P2 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.45, ALogP 6.55, HBA 4, HBD 1, PSA 56.15, QED 0.37
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(OCCCC2CCCCC2)c2ccccc2n(C)c1=O
InChIKey: YSAIJQLOUKTQAJ-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D4B1
Assay: Inhibition of mouse recombinant C-terminal FLAG-tagged SMS2 expressed in mammalian expression system using C14-phosphatidylcholineD72 and C17-ceramide pre-incubated for 60 mins followed by incubation with substrate for 30 mins measured by RapidFire/MS assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 582.58, ALogP 7.59, HBA 4, HBD 0, PSA 51.54, QED 0.2
Compound (SMILES): CC(=O)N[C@@H]1CCCc2c1cncc2N1C(=O)c2ccc(Cl)cc2[C@H]1C1CC1
InChIKey: FVQHFNCQANINKL-TZIWHRDSSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycortisol as substrate by HTRF assay
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 395.89, ALogP 4.36, HBA 3, HBD 1, PSA 62.3, QED 0.84
Compound (SMILES): C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccncc4)nc(-c4ccc(CO)cc4)c3CC[C@H]12
InChIKey: SVPMWWDMVSNFNX-KRLBWHOLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human CD4-positive T cells assessed as suppression of T cell differentiation to Th17 cells by reduction in measuring IL-17A secretion
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 436.52, ALogP 4.19, HBA 6, HBD 1, PSA 99.76, QED 0.66
Compound (SMILES): CC(=O)N1CCC(c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc3ccccc3)n2)CC1
InChIKey: MGSFDMFRYXZHBE-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin) in presence of 4% human serum albumin
Measurement: EC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 504.64, ALogP 5.74, HBA 9, HBD 1, PSA 93.13, QED 0.34
Compound (SMILES): O=C(/C=C/c1nc2cc(F)ccc2[nH]1)c1c(-c2ccc(F)cc2)c2cc(F)ccc2[nH]c1=O
InChIKey: RUIDYVRUBNTCRS-MDZDMXLPSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta (unknown origin)
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 445.4, ALogP 5.38, HBA 3, HBD 2, PSA 78.61, QED 0.29
Compound (SMILES): CCn1c(-c2ccc(Cl)cc2)cs/c1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: QLFKEHXJSGJAPO-LVZFUZTISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 724.8 nM (pChEMBL 6.139999866485596)
Descriptors: MW 393.92, ALogP 3.77, HBA 5, HBD 1, PSA 77.45, QED 0.73
Compound (SMILES): Cc1ccc(NCCN2CC[C@@]3(C)c4cc(O)ccc4C[C@@H]2[C@@H]3C)c(C)c1
InChIKey: OYARCGQEKBMPNF-NTUVXCKYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from DOR in rat brain membranes incubated for 45 mins by liquid scintillation counting
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 364.53, ALogP 4.65, HBA 3, HBD 2, PSA 35.5, QED 0.83
Compound (SMILES): C=CCOc1cc(CCCCC)cc(OCCCCCCCCCCC(=O)NC2CC2)c1
InChIKey: UVEKCFUVMFNVED-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in HEK cell membrane
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 443.67, ALogP 7.15, HBA 3, HBD 1, PSA 47.56, QED 0.17
Compound (SMILES): O=C(Cc1ccc(F)cc1)Nc1ccc(-c2ccc3nc(Nc4ccc(C(=O)N5CCOCC5)cc4)nn3c2)cc1
InChIKey: GAJDJIAMFUCOOH-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Mps-1 Kinase Assay: For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 2 μl of a solution of Mps-1 in assay buffer [0.1 mM sodium-ortho-vanadate, 10 mM MgCl2, 2 mM DTT, 25 mM Hepes pH 7.7, 0.05% BSA, 0.001% Pluronic F-127] were added and the mixture was incubated for 15 min at 22° C. to allow pre-binding of the test compounds to Mps-1 before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 μl of a solution of 16.7 adenosine-tri-phosphate (ATP, 16.7 μM=>final conc. in the 5 μl assay volume is 10 μM) and peptide substrate (1.67 μM=>final conc. in the 5 μl assay volume is 1 μM) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22° C. The concentration of Mps-1 in the assay was adjusted to the activity of the enzyme lot and was chosen appropriate to have the assay in the linear range, typical enzyme concentrations were in the range of about 1 nM (final conc. in the 5 μl assay volume). The reaction was stopped by the addition of 3 μl of a solution of HTRF detection reagents (100 mM Hepes pH 7.4, 0.1% BSA, 40 mM EDTA, 140 nM Streptavidin-XLent [#61GSTXLB, Fa. Cis Biointernational, Marcoule, France], 1.5 nM anti-phospho(Ser/Thr)-Europium-antibody [#AD0180, PerkinElmer LAS, Rodgau-Jügesheim, Germany].The resulting mixture was incubated 1 h at 22° C. to allow the binding of the phosphorylated peptide to the anti-phospho(Ser/Thr)-Europium-antibody. Subsequently the amount of phosphorylated substrate was evaluated by measurement of the resonance energy transfer from the Europium-labelled anti-phospho(Ser/Thr) antibody to the Streptavidin-XLent. Therefore, the fluorescence emissions at 620 nm and 665 nm after excitation at 350 nm was measured in a Viewlux TR-FRET reader (PerkinElmer LAS, Rodgau-Jügesheim, Germany). The “blank-corrected normalized ratio” (a Viewlux specific readout, similar to the traditional ratio of the emissions at 665 nm and at 622 nm, in which blank and Eu-donor crosstalk are subtracted from the 665 nm signal before the ratio is calculated) was taken as the measure for the amount of phosphorylated substrate. The data were normalised (enzyme reaction without inhibitor=0% inhibition, all other assay components but no enzyme=100% inhibition).
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 550.59, ALogP 4.93, HBA 7, HBD 2, PSA 100.86, QED 0.3
Compound (SMILES): CC[C@H]1c2cc3nc(N4CC[C@H](N)C4)cc(n3n2)NCCCCOc2ccc(C)cc2C(=O)N1C
InChIKey: OYUHABVDNKYCRX-RXVVDRJESA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of Human respiratory syncytial virus Fusion protein D486N mutant expressed in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 4 days by XTT assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 477.61, ALogP 3.38, HBA 8, HBD 2, PSA 101.02, QED 0.58
Compound (SMILES): CCc1cc(C(=O)N[C@@H](CC2CCCCC2)C(=O)NCc2ccccc2CC(N)=O)on1
InChIKey: ATRFWIJGQBRSKZ-FQEVSTJZSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PK1-tagged PAR2 (unknown origin) expressed in HEK293 cells assessed as induction of beta-arrestin recruitment incubated for 90 mins by Pathhunter chemiluminescent assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 440.54, ALogP 2.65, HBA 5, HBD 3, PSA 127.32, QED 0.52
Compound (SMILES): Cc1cc(Sc2ccccc2)c(CNC(=O)c2c(C)n([C@H](C)C3CCN(CC(F)(F)F)CC3)c3ccccc23)c(=O)[nH]1
InChIKey: LSKAFZLUXFUKFY-OAQYLSRUSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human HeLa cells assessed as inhibition of trimethylation of H3K27 after 72 hrs by AlphaLISA assay
Measurement: EC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 596.72, ALogP 6.86, HBA 5, HBD 2, PSA 70.13, QED 0.23
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: ORKAKWRVOOOMDD-GUQASDBOSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human CDK6/cyclin-D3 using RB protein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1016.33
Compound (SMILES): COc1ccc(OCC2c3sccc3CCN2C(=O)/C=C/C(F)(F)F)cc1
InChIKey: NLSQSCUGQPRTKT-RMKNXTFCSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.42, ALogP 4.38, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): COc1c(S(C)(=O)=O)ccc(O[C@@H](C)C(F)(F)F)c1C(=O)N1Cc2cn(-c3ccc(F)cn3)nc2C1
InChIKey: AGKOQYNRJKKDHE-LBPRGKRZSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in human HEK cells assessed as reduction in radiolabeled glycine uptake by scintillation proximity assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 528.48, ALogP 3.3, HBA 8, HBD 0, PSA 103.62, QED 0.45
Compound (SMILES): NC(=O)C1CN(C(=O)[C@H](CC2CCCCC2)NC(=O)c2ccno2)Cc2ccccc21
InChIKey: VDTPBVLNWSIFJC-GGYWPGCISA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in HEK293T cells assessed as induction of Galphaq-stimulated IP1 formation incubated for 2 hrs by FRET assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 424.5, ALogP 2.35, HBA 5, HBD 2, PSA 118.53, QED 0.74
Compound (SMILES): COc1cc(C(=O)N[C@H]2C[C@H]3CCC[C@@H](C2)N3CC(=O)Nc2ccccc2)cc(OC)c1OC
InChIKey: GBPZEGDRVCGMTG-WKCHPHFGSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of forskolin-induced cAMP accumulation by DiscoveRx cell based assay
Measurement: IC50 = 40900 nM (pChEMBL 4.389999866485596)
Descriptors: MW 467.57, ALogP 3.47, HBA 6, HBD 2, PSA 89.13, QED 0.62
Compound (SMILES): CCCCCC(=O)N[C@H](C(=O)NCc1cccc(CN)c1)c1ccc(OCc2ccccc2)cc1
InChIKey: ODNMDXGBWTYGGY-NDEPHWFRSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 473.62, ALogP 4.78, HBA 4, HBD 3, PSA 93.45, QED 0.31
Compound (SMILES): CCC(=O)N1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: XJVUBJFJDVPVEZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 404.53, ALogP 4.34, HBA 3, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): CCNC(=O)c1ccc(Nc2nccc(N3CC4CCC(C3)N4C(=O)C3CC3)n2)cc1
InChIKey: GCWDIQDHALXALA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1 assessed as level of phosphorylation in presence of peptide substrate 5FAM-KKSRGDYMTMQUID and ATP by mobility shift assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 420.52, ALogP 2.56, HBA 6, HBD 2, PSA 90.46, QED 0.75
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@H]1C[C@@H]2C[C@@](N)(C(=O)O)[C@@H](CCCB(O)O)[C@@H]2C1
InChIKey: KHNQPIRRLYYQNZ-GGNGKRJCSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of arginase1 in human cancer patient serum
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 369.27
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2nc3ccc(C(=O)O)cc3n2CC2CCCCC2)cc1
InChIKey: CPLLKGZGVGEJKT-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HuH7 cells by luciferase reporter gene assay
Measurement: EC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 618.56, ALogP 9.65, HBA 6, HBD 1, PSA 90.38, QED 0.18
Compound (SMILES): Cc1ccccc1-n1ncc2c1CCC[C@H]2NC(=O)c1noc2c1CCCC2
InChIKey: HUVJSRAMULDASL-QGZVFWFLSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH using dihydroorotic acid as substrate in presence of 2 nM of DHODH by DCIP assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 376.46, ALogP 3.85, HBA 5, HBD 1, PSA 72.95, QED 0.75
Compound (SMILES): O=C(Nc1ccc(C2(C(=O)Nc3ccc(F)cc3)CCC2)cc1)c1cccc(Cl)c1
InChIKey: MPEDMZJUZYVLNG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of heme binding to IDO1 in interferon-gamma-induced human HeLa cells assessed as reduction in N-formylkynurenine production using L-tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 422.89, ALogP 5.79, HBA 2, HBD 2, PSA 58.2, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc2c(c1)CN(C(=O)[C@H](N)Cc1ccc(Cl)cc1Cl)C2.Cl
InChIKey: WMWAGRUAAWFCDT-GMUIIQOCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 392.29, ALogP 3.36, HBA 3, HBD 2, PSA 75.43, QED 0.84
Compound (SMILES): CCNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)ncc1NC(=O)c1cc(C)cc(C)c1
InChIKey: CKEAMWNRRKZVGR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged human VEGFR2 cytoplasmic domain (790-1356 end amino acid residue) expressed in baculovirus expression system preincubated for 30 to 120 mins followed by incubation with substrate and ATP for 30 mins by off-chip mobility shift assay
Measurement: IC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 727.94, ALogP 5.36, HBA 11, HBD 4, PSA 144.06, QED 0.15
Compound (SMILES): Nc1nc2[nH]c(CCCN(C(=O)C(F)(F)F)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: WNMJNDYPFZLFMO-HNNXBMFYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of GARFTase in human KB cells expressing RFC/FRalpha/PCFT assessed as reduction in cell growth after 96 hrs in presence of folic acid by Cell-Titer Blue assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 552.47, ALogP 1.41, HBA 7, HBD 6, PSA 211.57, QED 0.2
Compound (SMILES): O=C(COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)COC3)c1)NC1CCC1
InChIKey: FEPKAPZLLAGREI-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of GLUT3 in SLC2A1-deficient human DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 482.54, ALogP 4.36, HBA 7, HBD 3, PSA 114.05, QED 0.34
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CCOCC4)cc(C)nn23)cc1OC
InChIKey: IALSDVRRICBKKO-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Fluorescence Based Assay: The fluorescence based assay to monitor the activity of human nSMase2 in the presence or absence of potential inhibitors has been described recently. Figuera-Losada, et al. Lysate of cells expressing recombinant nSMase2 is used to catalyze the hydrolysis of sphingomyelin (SM) to ceramide and phosphorylcholine. Phosphorylcholine undergoes dephosphorylation in a reaction catalyzed by alkaline phosphatase (4 U/mL) to produce choline which in turn is oxidized by choline oxidase (0.1 U/mL) to betaine and hydrogen peroxide (H2O2). Hydrogen peroxide is made to react with Amplex red (50 μM) in the presence of horseradish peroxidase (HRP, 1 U/mL) to generate the fluorescent molecule resorufin. Generation of fluorescence is monitored by measuring relative florescence units (RFU) with excitation at 530 nm and emission at 590 nm. Extent of fluorescence is directly proportional to the extent of SM hydrolysis. Substrate stock solution is prepared in 2% Triton X-100 and sonicated for 1 min. Reactions are carried out for 1 h at 37° C. in 100 mM Tris-HCl pH 7.4, 10 mM MgCl2, 0.2% Triton X-100. This assay has been optimized in 384-well format (50 μL total volume per well) under conditions where nSMase2-catalyzed hydrolysis of SM is linear with respect to nSMase2 concentration, time of incubation and SM concentration (FIGS. 3A-3C). The assay has high reliability (Z′=0.8-0.9). It is used for compound screening, IC50 determinations and mode of inhibition studies
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 368.44, ALogP 2.87, HBA 7, HBD 0, PSA 61.12, QED 0.71
Compound (SMILES): O=C1CCC2(CCCN(C(=O)Nc3ccc(F)c(Cl)c3)C2)CN1CC1CC1
InChIKey: GGJOBXUCBJXUBY-UHFFFAOYSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Reversible inhibition of recombinant human KAT2 assessed as reduction in kynurenic acid formation using L-kynurenine as substrate by fluorescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 393.89, ALogP 4.13, HBA 2, HBD 1, PSA 52.65, QED 0.84
Compound (SMILES): CC(=O)N1CCC(n2c(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)cc3)nc3ccc(C(=O)O)cc32)CC1
InChIKey: HCERHESKDIZBQR-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at human VDR transfected in HEK293T cells measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 647.56, ALogP 8.25, HBA 7, HBD 1, PSA 110.69, QED 0.18
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3c(F)ccc(Cl)c3F)=CC1=O)c1cc-2ccn1
InChIKey: AXXYATYQRMPQSN-QUGAMOGWSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor-7a using H-(D)-Ile-Pro-Arg-pNA substrate by spectrophotometry
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 595.05, ALogP 6.97, HBA 5, HBD 2, PSA 100.63, QED 0.32
Compound (SMILES): B.Oc1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIKey: QPCNXXSCKCQQOR-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human Gal4-fused ERbeta expressed in HEK293 cells assessed as inhibition of E2-induced transcriptional activation after 24 hrs by luciferase/beta-galactosidase reporter gene assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 292.13
Compound (SMILES): CCOc1cc(Cl)c(-c2ccc(-c3nc4c(s3)CN(C(=O)COC)CC4)c(=O)[nH]2)cc1N1CCOCC1
InChIKey: WQFBUOISXTVBKZ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from human GHS-R1a stably expressed in HEK cell membrane measured after 60 mins by gamma counter method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 545.06, ALogP 3.59, HBA 8, HBD 1, PSA 96.99, QED 0.49
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CCC12CCN(CC)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: PGTVKKLHFBLXOX-IAPPQJPRSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 559.76, ALogP 6.23, HBA 6, HBD 2, PSA 100.21, QED 0.24
Compound (SMILES): CCC1CN(CC(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)S(=O)(=O)N(c2c(Cl)cc(C(F)(F)F)cc2Cl)C1
InChIKey: SDMZPMSZAXAJCE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHOK1 cells using XL665-labeled cortisol as substrate measured after 24 hrs by HTRF assay
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 611.51, ALogP 4.2, HBA 4, HBD 2, PSA 112.81, QED 0.5
Compound (SMILES): CC1CN(CC(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)S(=O)(=O)N(c2c(Cl)cc(-c3ccccc3)cc2Cl)C1
InChIKey: RMHQPWCJPNHIDN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHOK1 cells using XL665-labeled cortisol as substrate measured after 24 hrs by HTRF assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 605.59, ALogP 4.46, HBA 4, HBD 2, PSA 112.81, QED 0.51
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C#N)cc(OC)c1OC
InChIKey: YPTIRJISDXITNF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 430.51, ALogP 3.72, HBA 7, HBD 1, PSA 79.64, QED 0.64
Compound (SMILES): COC(=O)Cn1nnc(-c2cc(C(C)C)c(O)cc2O)c1-c1cccc(NS(C)(=O)=O)c1
InChIKey: LABCTWVKVWHRKC-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of TRAP1 (unknown origin)
Measurement: IC50 = 24515 nM (pChEMBL 4.610000133514404)
Descriptors: MW 460.51, ALogP 2.69, HBA 9, HBD 3, PSA 143.64, QED 0.46
Compound (SMILES): Cn1cc(-c2cc(F)cc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(NC(=O)[C@H]2C[C@H]2F)c1=O
InChIKey: GHOMNMJVWVKAOZ-PZJWPPBQSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in anti-IgM-stimulated CD69 expression preincubated for 1 hr followed by goat F(ab')2 anti-human IgM stimulation and measured after 18 hrs by FACS analysis
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 552.55, ALogP 4.12, HBA 7, HBD 2, PSA 106.22, QED 0.39
Compound (SMILES): Cc1cccc(-c2nn(CC(=S)Nc3cccc(F)c3)cc2-c2ccnc3ccccc23)n1
InChIKey: GGVVKPVKOVIANA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant GST-tagged human ALK5 expressed in baculovirus infected Sf9 insect cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 453.55, ALogP 6.05, HBA 5, HBD 1, PSA 55.63, QED 0.33
Compound (SMILES): CC(C)c1onc(-c2ccccc2)c1COc1ccc(COc2ccc(C(=O)O)cc2)cc1
InChIKey: ISUNAONVJCMHSB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activation of human PPAR-delta LBD expressed in HEK293T cells assessed as induction of receptor activation incubated for 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.5, ALogP 6.32, HBA 5, HBD 1, PSA 81.79, QED 0.33
Compound (SMILES): Cc1c2c(N)c(C(=O)NC3CN(c4ncc(Cl)cc4F)C3)ccc2nn1C
InChIKey: KTLBBHAYTZNOAH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 388.83, ALogP 2.27, HBA 6, HBD 2, PSA 89.07, QED 0.67
Compound (SMILES): Nc1ncc(-c2ccccc2)nc1C(=O)Nc1cnccc1N1CCC(C(=O)O)CC1
InChIKey: HZCOFZVJMJRKIB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta (1 to 433 residues) expressed in mammalian expression system by Kinomescan method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 418.46, ALogP 2.67, HBA 7, HBD 3, PSA 134.33, QED 0.58
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CCN(S(=O)(=O)c4ccccc4Cl)C[C@@H]3C(=O)N[C@H]3CCCNC3)cc2c1
InChIKey: QHFJDJFIENSHHV-JTAQYXEDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 558.1, ALogP 2.81, HBA 5, HBD 4, PSA 123.4, QED 0.37
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCOCCOCCOCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6nc(C)cs6)cc5)C(C)(C)C)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: HZABJFRMYVCNTG-WQWXKHITSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human CDK6/cyclin-D3 using RB protein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 1135.4
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)[C@@H](NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc(OCc3ccccc3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: RHURYQSSLRZGML-WAQYZQTGSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 618.14, ALogP 6.68, HBA 4, HBD 5, PSA 129.33, QED 0.08
Compound (SMILES): Cn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(NC(=O)[C@@H]2C[C@H]2F)c1=O
InChIKey: SEGFWFQHVPYNMS-UYAOXDASSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in anti-IgM-stimulated CD69 expression preincubated for 1 hr followed by goat F(ab')2 anti-human IgM stimulation and measured after 18 hrs by FACS analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 535.55, ALogP 3.37, HBA 8, HBD 2, PSA 119.11, QED 0.4
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: WAAARZOJVXERQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 435.6, ALogP 4.32, HBA 6, HBD 1, PSA 57.16, QED 0.42
Compound (SMILES): CN(CC1CCCN1c1ncnc2[nH]ccc12)C(=O)CC#N
InChIKey: KMENLUUDFPSUNT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Lck using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.35, ALogP 1.3, HBA 5, HBD 1, PSA 88.91, QED 0.92
Compound (SMILES): O=C(NCC1CCOCC1)c1n[nH]c2ccc(-c3cccnc3)cc12
InChIKey: NOISRBLLEMUOAU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells assessed as reduction in tail current by measuring tail current amplitude measured after deploarization to +20 mV for 2s followed by 1s pulse to -40 mV by whole cell patch clamp assay
Measurement: IC50 = 49300 nM (pChEMBL 4.309999942779541)
Descriptors: MW 336.4, ALogP 2.78, HBA 4, HBD 2, PSA 79.9, QED 0.77
Compound (SMILES): CC1CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: QAWRIYFTCUNRIU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Lck using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 216.29, ALogP 2.19, HBA 3, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@@H]1CC12CN(C)C2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: WTZPQXWWWHBXMA-UPVQGACJSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 503.65, ALogP 4.67, HBA 6, HBD 2, PSA 100.21, QED 0.35
Compound (SMILES): COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(C(=O)OC(C)(C)C)CC3)c3ccccc3n(C)c2=O)cc(OC)c1
InChIKey: SCSLAGQTUPXARO-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D4B1
Assay: Inhibition of mouse recombinant C-terminal FLAG-tagged SMS2 expressed in mammalian expression system using C14-phosphatidylcholineD72 and C17-ceramide pre-incubated for 60 mins followed by incubation with substrate for 30 mins measured by RapidFire/MS assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 607.75, ALogP 5.63, HBA 8, HBD 0, PSA 99.54, QED 0.28
Compound (SMILES): Cc1ccc(NC(=O)CCN2CC[C@@]3(C)c4cc(O)ccc4C[C@@H]2[C@@H]3C)c(C)c1
InChIKey: UIHCMNLOONICSN-XYURVEJXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from DOR in rat brain membranes incubated for 45 mins by liquid scintillation counting
Measurement: Ki = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 392.54, ALogP 4.56, HBA 3, HBD 2, PSA 52.57, QED 0.8
Compound (SMILES): O=c1sn(-c2cccc3c2CCC3)c(=O)n1Cc1ccccc1
InChIKey: WBFJIOVZTNDBMA-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) assessed as reduction in IsdA (64 to 323 residues) transpeptidation incubated for 20 mins by SDS-PAGE analysis
Measurement: IC50 = 45600 nM (pChEMBL 4.340000152587891)
Descriptors: MW 324.41, ALogP 2.6, HBA 5, HBD 0, PSA 44, QED 0.74
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3CC(=O)Nc2c(C)cccc2C)cc(OC)c1OC
InChIKey: QZBHXFNBZRKHRI-DKUWSORSSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of forskolin-induced cAMP accumulation by DiscoveRx cell based assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 495.62, ALogP 4.08, HBA 6, HBD 2, PSA 89.13, QED 0.57
Compound (SMILES): Cc1cc(C)c2[nH]ccc2c1CN1CCCCC1CO
InChIKey: SADWZAQQQSUMPR-UHFFFAOYSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human serine protease factor B catalytic domain (D470 to L764 residues) assessed as inhibition of cleavage cobra venom factor (CVF):Bb complex pre-incubated for 1 hr before addition of C3 by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.39, ALogP 3.13, HBA 2, HBD 2, PSA 39.26, QED 0.9
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Oc4cccc5ccncc45)c3)cc(N3CCN(C)CC3)c2)cn1
InChIKey: AFTCBZMZKYOMRS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human N-terminal His-tagged Abl (2 to 1130 residues) expressed in baculovirus expression system using FAM-labelled P2 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.65, ALogP 5.83, HBA 7, HBD 1, PSA 75.52, QED 0.3
Compound (SMILES): CNC(=O)c1cc(C(=O)NCCO)cn(Cc2ccccc2)c1=O
InChIKey: CCJIIOFOFBMUCK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 329.36, ALogP -0.02, HBA 5, HBD 3, PSA 100.43, QED 0.69
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CCCN2CCN(c3ccc(C)c(C)c3)CC2)c(=O)c2c(F)cccc12
InChIKey: BECNWFOPEQHHBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5-HT2C receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 537.64, ALogP 2.93, HBA 8, HBD 1, PSA 96.77, QED 0.4
Compound (SMILES): Cc1cc(-c2ccc3nc(Nc4ccc(S(C)(=O)=O)cc4)nn3c2)cc(C)c1O
InChIKey: PTZIRMCFVZWYTE-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 408.48, ALogP 3.87, HBA 7, HBD 2, PSA 96.59, QED 0.53
Compound (SMILES): Oc1ccc([C@@H]2Oc3ccc(/C=C/c4cc(O)cc(O)c4O)cc3[C@H]2c2cc(O)cc(O)c2O)cc1
InChIKey: CDEJLNVLBXJWGL-KGKIMMDJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as decrease in p-nitrophenolate formation using using pNPP as substrate by Dixon plot analysis
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 486.48, ALogP 5.06, HBA 8, HBD 7, PSA 150.84, QED 0.12
Compound (SMILES): COc1ccc(-c2[nH]c3ccc(C4CCN(Cc5ccncc5)CC4)cc3c2C)cc1OC
InChIKey: VKPLAKFHDKXBKH-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 overexpressed in HEK-Blue cells assessed as inhibition of gardiquimod-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by gardiquimod stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 441.58, ALogP 5.94, HBA 4, HBD 1, PSA 50.38, QED 0.4
Compound (SMILES): CC(C)(C)c1cccc(C(=O)Nc2ccc(C(=O)NO)cc2)c1
InChIKey: JPPULHHJZRLITK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged full length human HDAC6 expressed in baculovirus expression system using FAM-RHKK(Ac)-NH2 substrate incubated for 5 hrs by EMSA method
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 312.37, ALogP 3.36, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCCCCCN2CCN(c3nsc4ccccc34)CC2)c2ccccc2)cc1
InChIKey: QEGVRHLMTQXKBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 548.78, ALogP 6.18, HBA 6, HBD 0, PSA 56.75, QED 0.21
Compound (SMILES): CNc1ccc(Nc2ccccc2C(=O)O)c(-c2ccc3c(c2)CCO3)c1Cl
InChIKey: FBEGLRBVRKYWJD-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of 1,8-ANS from recombinant human 6His-tagged FABP3 expressed in Escherichia coli BL21 DE3 incubated for 15 mins followed by 1,8-ANS addition and measured after 3 mins by fluorescence based assay
Measurement: Ki = 9620 nM (pChEMBL 5.019999980926514)
Descriptors: MW 394.86, ALogP 5.43, HBA 4, HBD 3, PSA 70.59, QED 0.54
Compound (SMILES): COc1ccc(-c2ccc(COC3(c4cccnc4)CN(C#N)C3)c(F)c2)cc1F
InChIKey: NJMLRSFOAYMBRN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of recombinant human FAAH expressed in Escherichia coli using fluorogenic AAMCA as substrate by fluorimetric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 407.42, ALogP 4.24, HBA 5, HBD 0, PSA 58.38, QED 0.57
Compound (SMILES): CCOc1cc(N2C3COCC2CN(C(=O)[C@H]2C[C@H](O)CN2c2ccc(Cl)cc2)C3)ccc1Cl
InChIKey: LZSPYTNDRPEZBK-OXYJHPMESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: GPCRScan assay: inhibition of Sigma 1
Measurement: Ki = 1828.52 nM (pChEMBL 5.739999771118164)
Descriptors: MW 506.43, ALogP 3.45, HBA 6, HBD 1, PSA 65.48, QED 0.67
Compound (SMILES): C/C(=C\c1ccccc1)[C@@H]1C[C@H]1NCc1cnc[nH]1
InChIKey: YOOUNUYZDCFBHO-GNAVJYDXSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant N-terminal His-tagged LSD1 (unknown origin) expressed in Escherichia coli expression system using ART-K(Me1)-QTARKSTGGKAPRKQLAGGK(Biotin) as substrate incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 253.35, ALogP 2.99, HBA 2, HBD 2, PSA 40.71, QED 0.86
Compound (SMILES): CNC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1
InChIKey: UOYHDKISFGYWPA-MSOLQXFVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.39, ALogP 2.94, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): COc1ccc(OC[C@H]2c3cccn3CCN2C(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: GIZLYZGHJCGILX-NRFANRHFSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 430.43, ALogP 4.79, HBA 4, HBD 0, PSA 43.7, QED 0.58
Compound (SMILES): N#Cc1cccn2c(=O)n(CCCCN3CCN(c4cccc5sccc45)CC3)nc12
InChIKey: BEGUVTFMDVOUIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5HT1A receptor (unknown origin) by calcium-dye based FLIPR assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 432.55, ALogP 3.18, HBA 8, HBD 0, PSA 69.57, QED 0.44
Compound (SMILES): COc1cc(CC(=O)Nc2ncc(-c3ccc(OCCCN4CCCC4)cc3)s2)cc(OC)c1OC
InChIKey: DBYQCROTGBAKKT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylcholine iodide as substrate by spectrophotometry based Ellman's method
Measurement: IC50 = 7840 nM (pChEMBL 5.110000133514404)
Descriptors: MW 511.64, ALogP 4.88, HBA 8, HBD 1, PSA 82.15, QED 0.35
Compound (SMILES): C=CCNC(=O)CCCCCCCCCCOc1cc(CCCCC)cc(OC)c1
InChIKey: WFVBDGBKVFJNQO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in HEK cell membrane
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 417.63, ALogP 6.62, HBA 3, HBD 1, PSA 47.56, QED 0.2
Compound (SMILES): Cn1c(=O)sn(Cc2ccccc2)c1=O
InChIKey: RSIKCGZKKCFYDI-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) using Abz-LPATG-Dnp substrate incubated for 20 mins by FRET-based assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 222.27, ALogP 0.66, HBA 5, HBD 0, PSA 44, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](CSCC(Nc1ccccc1)C(=O)NCc1cccnc1)Cc1c[nH]c2ccccc12
InChIKey: YCHZAYWZVPKZNW-ALLRNTDFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human full length CYP3A4 assessed using 7-benzyloxy-4 (trifluoromethyl)coumarin as substrate preincubated for 20 mins in presence of NADPH followed by substrate addition and measured for 2 mins by fluorometric analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 559.74, ALogP 5.53, HBA 6, HBD 4, PSA 108.14, QED 0.18
Compound (SMILES): Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1CN1[C@@H](C)CNC[C@@H]1C
InChIKey: ZPKJNNBGFQUARW-IRXDYDNUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 in human RKO cells transfected with p53 luciferase reporter vector assessed as increase in p53-dependent luciferase activity measured after 18 hrs by BrightGlo luciferase assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 497.06, ALogP 4.76, HBA 6, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): c1ccc(Cn2cc(-c3ccncc3)c3ccncc32)cc1
InChIKey: VSZOXWKZVIRCCH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human His/GST-tagged GSK3beta (2 to 433 residues) expressed in baculovirus infected Sf9 cells using Ulight-glycogen synthase peptide as substrate incubated for 30 mins by TR-FRET LANCE method
Measurement: IC50 > 12400 nM (pChEMBL 4.9070000648498535)
Descriptors: MW 285.35, ALogP 4.15, HBA 3, HBD 0, PSA 30.71, QED 0.57
Compound (SMILES): Cc1noc(C)c1-n1sc(=O)n(Cc2ccccc2)c1=O
InChIKey: PLCUYXLBRVNJHG-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) assessed as reduction in IsdA (64 to 323 residues) transpeptidation incubated for 20 mins by SDS-PAGE analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 303.34, ALogP 1.71, HBA 7, HBD 0, PSA 70.03, QED 0.74
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)CCN(C)Cc1ccc3c(c1)N2CCO3
InChIKey: GANNRSDWVBVNOE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding affinity to PI3Kdelta (unknown origin) by SPR based van't Hoff analysis
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 390.47, ALogP 1.81, HBA 7, HBD 1, PSA 84, QED 0.79
Compound (SMILES): Cc1ccc(-c2ncc[nH]2)c(C)c1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: HRCCVWDWWWJFNZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.47, ALogP 4.92, HBA 4, HBD 2, PSA 79.9, QED 0.48
Compound (SMILES): FC(F)(F)c1cccc(N2CCC(/N=C/c3ccc(Br)cc3)N2)c1
InChIKey: RYELHYRZYRALOO-SSDVNMTOSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-DTG from recombinant sigma 2 receptor (unknown origin) expressed in baculovirus infected Sf9 cell membranes after 1.5 hrs by scintillation counting analysis
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 398.23, ALogP 4.63, HBA 3, HBD 1, PSA 27.63, QED 0.76
Compound (SMILES): Cc1cccc(-c2nn(CC(=S)Nc3ccccc3F)cc2-c2ccnc3ccccc23)n1
InChIKey: IRNKSUFVVQZURD-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant GST-tagged human ALK5 expressed in baculovirus infected Sf9 insect cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 453.55, ALogP 6.05, HBA 5, HBD 1, PSA 55.63, QED 0.33
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3Cc2nc3cccc(Cl)c3s2)cc(OC)c1OC
InChIKey: VOWSKEQHRZXKQF-NNZMDNLPSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of forskolin-induced cAMP accumulation by DiscoveRx cell based assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 516.06, ALogP 5.29, HBA 7, HBD 1, PSA 72.92, QED 0.46
Compound (SMILES): COc1ccccc1C(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: DCKOYTAHGDFZHF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 403.46, ALogP 0.94, HBA 5, HBD 1, PSA 110.01, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(CCc2ccccc2)C(=O)CN(CCC(=O)O)CCc2ccccc2)cc1
InChIKey: VPHFSXSBVSHQKZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 537.68, ALogP 2.97, HBA 5, HBD 2, PSA 121.01, QED 0.31
Compound (SMILES): CN1CCc2nc(-c3cccc(OCC(=O)NC(C)(C)C)c3)nc(Nc3ccc(-c4cn[nH]c4)cc3)c2C1
InChIKey: JRQYXWVDIBVRHN-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of GLUT3 in SLC2A1-deficient human DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 511.63, ALogP 4.56, HBA 7, HBD 3, PSA 108.06, QED 0.33
Compound (SMILES): CC(C)N(C(=O)c1ccc(F)c(C(F)(F)F)c1)c1ccc(C(=O)NO)cc1
InChIKey: YOFFNCOYCVMPRP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged full length human HDAC6 expressed in baculovirus expression system using FAM-RHKK(Ac)-NH2 substrate incubated for 5 hrs by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 384.33, ALogP 4.02, HBA 3, HBD 2, PSA 69.64, QED 0.48