lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1ncc2c(NC(C)(C)CO)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: DOOPLSQYANOSQA-AWEZNQCLSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 355.45, ALogP 1.66, HBA 8, HBD 4, PSA 113.91, QED 0.51
Compound (SMILES): Cc1ccc(-n2cc3c(N4CCC[C@H](C(=O)NCc5ccc6ncccc6c5)C4)ncnc3n2)cc1F
InChIKey: BSVHAHLLYZTCMX-NRFANRHFSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Displacement of FP-probe ZN-2-102 from C-terminal His6-tagged wild type human NAMPT rear channel assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 495.56, ALogP 4.34, HBA 7, HBD 1, PSA 88.83, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N(C)C)c23)c1
InChIKey: BJYFMZFHBCHSNE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant EGFR (G696 to G1022 residues) L858R/T790M double mutant (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 120 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 384.44, ALogP 4.75, HBA 5, HBD 1, PSA 71.26, QED 0.5
Compound (SMILES): C[C@@H]1CC[C@@H]([C@](C)(O)CNCCCCc2ccccc2)[C@H](O)C1
InChIKey: UGJMLKYDYHMDDP-VBSBHUPXSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from rat liver membrane sigma 2 receptor assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 319.49, ALogP 3.15, HBA 3, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): O=C(NCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)Nc1ccc2c(ccn2Cc2ccc(F)cc2)c1
InChIKey: YKSQFZXWVIDDFH-CUDMKSOSSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected Sf9 insect cells assessed as reduction in 6-methoxynaphthaldehyde formation using PHOME as substrate preincubated for 1 min followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 1.752 nM (pChEMBL 8.760000228881836)
Descriptors: MW 431.56, ALogP 6.17, HBA 2, HBD 2, PSA 46.06, QED 0.5
Compound (SMILES): CCCOc1cc2c(cc1O)[C@@H]1Cc3ccc(O)c(OCCC)c3CN1CC2
InChIKey: MCNXDINEERCWGB-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor assessed as inhibition constant
Measurement: Ki = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 383.49, ALogP 4.33, HBA 5, HBD 2, PSA 62.16, QED 0.78
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4ccc(C(=O)Nc5nc6c(C(N)=O)cccc6[nH]5)cc4F)n3)cc2nn1C
InChIKey: HLOAWTDOVMWWAG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 564.59, ALogP 4.55, HBA 9, HBD 4, PSA 159.74, QED 0.22
Compound (SMILES): CN(C)C(=O)C(NC(=O)c1cccnc1-c1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1
InChIKey: RDXVTTWYQHYNRK-UHFFFAOYSA-N
Target: NKGD2-ULBP6 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q5VY80
Assay: Inhibition of NKG2D (unknown origin)/ULBP6 (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 495.42, ALogP 5.35, HBA 3, HBD 1, PSA 62.3, QED 0.49
Compound (SMILES): CCN(c1ccc(OCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: FDCPZXUMDSFQEH-ZCJNRZIHSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 11230 nM (pChEMBL 4.949999809265137)
Descriptors: MW 1034.31
Compound (SMILES): CN(CCOCCn1c2ccccc2c2ccccc21)C(CCN)C(=O)NCc1ccc(F)cc1
InChIKey: ZPHJCXAVMJWFRY-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 476.6, ALogP 3.92, HBA 5, HBD 2, PSA 72.52, QED 0.3
Compound (SMILES): O=c1ccc2ccc(OCCCCNCc3cc4ccccc4o3)cc2[nH]1
InChIKey: WPXGRVDCIOTDGI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 362.43, ALogP 4.22, HBA 4, HBD 2, PSA 67.26, QED 0.46
Compound (SMILES): Fc1ccc(-n2cc(COc3ncc(N4CCC4)cn3)nn2)cc1OC(F)F
InChIKey: LYTXTYPRIVRMHZ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1A/GluN2B receptor expressed in T-REX-CHO cells preincubated for 5 mins followed by glutamate and glycine addition and measured after 5 mins by FLIPR assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 392.34, ALogP 2.59, HBA 8, HBD 0, PSA 78.19, QED 0.61
Compound (SMILES): CCN(CC)C(=O)CCN1CCN(c2ccc3c(c2)C(N(C)C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: IUIJQIMQCYBNSN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain assessed as inhibition constant by competition binding assay
Measurement: Ki = 2101 nM (pChEMBL 5.679999828338623)
Descriptors: MW 506.69, ALogP 4.71, HBA 5, HBD 0, PSA 56.33, QED 0.49
Compound (SMILES): CCN1[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@@H](c2cccc(Cl)c2F)[C@@H]1C(=O)Nc1ccc(C(=O)O)cc1OC
InChIKey: DDFMERDYHWVZDV-HNZCNSHZSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 628.57, ALogP 7.43, HBA 5, HBD 3, PSA 90.9, QED 0.25
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(-c2noc(C)n2)cc1
InChIKey: MFIZHXNLSAXVHZ-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 482.5, ALogP 2.55, HBA 10, HBD 1, PSA 128.9, QED 0.39
Compound (SMILES): C=CC(=O)Nc1c(O)ccc2c(C)cc(=O)oc12
InChIKey: QNIRNJINLNNGTJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTITN-5B1-4 insect cells using p-tyramine as substrate incubated for 10 mins followed by substrate addition measured after 15 mins by Amplex Red assay
Measurement: IC50 = 16270 nM (pChEMBL 4.789999961853027)
Descriptors: MW 245.23, ALogP 1.93, HBA 4, HBD 2, PSA 79.54, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(C)csc34)CC2)cc1C
InChIKey: YGDKHODPFZRLOZ-SFHVURJKSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 459.64, ALogP 3.42, HBA 7, HBD 1, PSA 78.43, QED 0.61
Compound (SMILES): CC1(CNc2ncc(-c3ccncc3)c(-c3cccs3)n2)CCOC1
InChIKey: ICJLXOLQDZZOEN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1R expressed in Flp-In-CHO cells incubated for 12 hrs by microbeta plate counter analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 352.46, ALogP 4.11, HBA 6, HBD 1, PSA 59.93, QED 0.75
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@H]1c1ccccc1F
InChIKey: JIAPTPKAIWJVDT-QZIGDIDDSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 566.07, ALogP 6.05, HBA 5, HBD 4, PSA 99.69, QED 0.29
Compound (SMILES): C[C@](O)(Cn1ncc2c(F)cccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: PHHGVQKXKSITHY-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from GST-tagged wild type AR ligand binding domain (unknown origin) incubated for 16 hrs by scintillation counting analysis
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 406.34, ALogP 3.46, HBA 5, HBD 2, PSA 90.94, QED 0.65
Compound (SMILES): NCCCNc1nc(Nc2ccc3c(c2)CCN(S(=O)(=O)C2CCCCC2)C3)ncc1C(F)(F)F
InChIKey: FHEWUAUHLOUTNY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 100.27 nM (pChEMBL 7)
Descriptors: MW 512.6, ALogP 4.02, HBA 7, HBD 3, PSA 113.24, QED 0.46
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)cc3F)c12
InChIKey: CPEZUHMSPRSWDE-IBGZPJMESA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at mouse TLR7 by SEAP reporter gene based assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 471.58, ALogP 2.83, HBA 9, HBD 4, PSA 123.14, QED 0.34
Compound (SMILES): Cc1cc(CNCCCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)cc(C)c1-c1ncn(C)c1-c1ccnc2cc(F)ccc12
InChIKey: BOTJARXURVIORK-NOXIQMFQSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Induction of NSD3 degradation in human A549 cells measured after 72 hrs by Western blot analysis
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 971.3, ALogP 10.46, HBA 10, HBD 4, PSA 154.37, QED 0.05
Compound (SMILES): CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C)c1ccc2scnc2c1
InChIKey: GKPJRLZYUBSWJX-NEKDWFFYSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to N-terminal 6his-tagged human STAT5A (136 to 705 residues) expressed in Escherichia coli BL21-DE3 rosetta cells assessed as inhibition constant by FP assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 749.8, ALogP 5.39, HBA 8, HBD 3, PSA 160.45, QED 0.18
Compound (SMILES): Cc1ccc2cnn(CC(=O)N[C@@H](C)c3ccc(Br)cc3)c(=O)n12
InChIKey: VRBRJZLTARKTCD-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 389.25, ALogP 2.44, HBA 5, HBD 1, PSA 68.4, QED 0.75
Compound (SMILES): C[C@@H](Oc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1CCCN2C1C2CNC1C2)[C@H]1CCCN1C
InChIKey: YWVBJHILWIKATN-QSVFGRIBSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12V mutant (unknown origin) assessed as inhibition of SOS1 mediated nucleotide exchange of bodipy-GDP for GppNHp incubated for 3 hrs by fluorescence based analysis
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 605.76, ALogP 6.33, HBA 7, HBD 2, PSA 84.65, QED 0.25
Compound (SMILES): Cn1ncc2c(NC(C)(C)C)nc(NC[C@@H](N)c3ccccc3)nc21
InChIKey: LSYVWBNRYAVWHA-CQSZACIVSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 339.45, ALogP 2.69, HBA 7, HBD 3, PSA 93.68, QED 0.66
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC(=O)/C=C/n1cc(F)c(=O)[nH]c1=O
InChIKey: IPZIOOTYPWTOTO-SNAWJCMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A-431 cells incubated for 2.5 hrs by HTRF analysis
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 501.83, ALogP 3.24, HBA 9, HBD 2, PSA 128.2, QED 0.23
Compound (SMILES): CN1CCC(c2ccc(Nc3ncc4c(n3)-n3ccc(C(N)=O)c3CC4)cc2)CC1
InChIKey: PQEORRSNCYZKFM-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full-length MPS1 (unknown origin) using fluorescein-labeled MBP-derived peptide as substrate preincubated for 1 hr followed by substrate addition measured after 2 hrs in presence of ATP by FP assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 402.5, ALogP 3.02, HBA 6, HBD 2, PSA 89.07, QED 0.7
Compound (SMILES): CN1CCC(N(CCCC(=O)O)C(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: COEGFZLXABUQEE-UGCAPWQASA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 542.6, ALogP -0.18, HBA 12, HBD 4, PSA 185.09, QED 0.3
Compound (SMILES): CN(Cc1ccccc1)c1cc(NCCCCC(=O)NO)nc(-c2ccccn2)n1
InChIKey: ZZTZUBMCGAASNR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 406.49, ALogP 3.26, HBA 7, HBD 3, PSA 103.27, QED 0.27
Compound (SMILES): Nc1nc2ccn(CCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
InChIKey: CCSMRAGPBNANSC-KRWDZBQOSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Binding affinity to N-terminal 6His-tagged full length human ATIC expressed in Escherichia coli Rosetta (DE3) pLysS assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 7420 nM (pChEMBL 5.130000114440918)
Descriptors: MW 469.5, ALogP 1.77, HBA 7, HBD 5, PSA 180.4, QED 0.25
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)c1cnccc1-c1ccc(C(F)(F)F)cc1)c1cc(Cl)cc(C(F)(F)F)c1
InChIKey: ODCCCVGZBYKFDB-FQEVSTJZSA-N
Target: NKGD2-ULBP6 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q5VY80
Assay: Inhibition of NKG2D (unknown origin)/ULBP6 (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 529.87, ALogP 6, HBA 3, HBD 1, PSA 62.3, QED 0.41
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)NCCCCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)nc5)ncc34)nn2C2CCOCC2)C1
InChIKey: HYHSJYMZWGTVLB-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Induction of p300 degradation in human RS4-11 cells incubated for 4 hrs by Western blot assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 837.94, ALogP 4.83, HBA 12, HBD 3, PSA 197.82, QED 0.12
Compound (SMILES): [O-][n+]1cccc(CCOC2CCc3ccccc32)c1
InChIKey: JYKYRFANYAYBKQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 255.32, ALogP 2.57, HBA 2, HBD 0, PSA 36.17, QED 0.62
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1
InChIKey: GKDWMTUWCJERSU-NRFANRHFSA-N
Target: NKGD2-ULBP6 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q5VY80
Assay: Inhibition of NKG2D (unknown origin)/ULBP6 (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 460.88, ALogP 5.59, HBA 2, HBD 1, PSA 49.41, QED 0.54
Compound (SMILES): C[C@H]1C[C@@H](N2C(=N)N[C@](C)(c3cccc(-c4ccc(OC(F)F)nc4)c3Cl)CC2=O)CCS1(=O)=O
InChIKey: GIRFFPCRVUPHFZ-HMFCALDFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human Cathepsin D using Mca-GKPILFFRLK(Dnp)-D-R-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 526.99, ALogP 3.94, HBA 6, HBD 2, PSA 112.45, QED 0.61
Compound (SMILES): O=C(CNC12CC3CC(C1)CC(NC(=O)C14CC5CC(CC(C5)C1)C4)(C3)C2)N1Cc2ccccc2C1
InChIKey: SMHKZCGIWWLLMY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal human recombinant DPP8 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 487.69, ALogP 4.54, HBA 3, HBD 2, PSA 61.44, QED 0.64
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3cc4cc(c3C)C#Cc3cnc5ccc(nn35)C(=O)NCCCCCCCCO4)cc(C(F)(F)F)c2)cn1
InChIKey: ZWYZLHQIBDNFFL-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 27.75 nM (pChEMBL 7.559999942779541)
Descriptors: MW 669.71, ALogP 6.67, HBA 8, HBD 2, PSA 115.44, QED 0.21
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)c2cc(N)ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HGBJQFBJSTUQOF-VLGXOXMCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R stably expressed in human Flp-In-293 cells assessed as cAMP accumulation incubated for 45 mins in presence of IBMX by Lance Ultra cAMP assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 864.01, ALogP 0.09, HBA 10, HBD 12, PSA 320.98, QED 0.04
Compound (SMILES): CNC(=O)[C@@]1(N)CCCN(c2cnc(-c3cccc(F)c3)cc2Cn2cnc3c(N)ncnc32)C1
InChIKey: IPRSLMKMBHEPBF-XMMPIXPASA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of NSD2 in human KMS-11-Par cells assessed as reduction in H3K36me2 level incubated for 72 hrs by ELISA
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 475.53, ALogP 1.7, HBA 9, HBD 3, PSA 140.87, QED 0.4
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1cc(C)cc(C)c1
InChIKey: BOONQMFXDYTUQF-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: Inhibition of recombinant MBP-tagged full length human THP2 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 448.55, ALogP 3.18, HBA 8, HBD 1, PSA 89.98, QED 0.45
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NC4CCCC4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: QNDAYXSCYXLLNB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 8.19 nM (pChEMBL 8.09000015258789)
Descriptors: MW 540.06, ALogP 6.01, HBA 7, HBD 2, PSA 97.84, QED 0.3
Compound (SMILES): COc1ccc(CC2C(C)(C)CCCC2(O)C(F)(F)F)cc1
InChIKey: MPCGVHFDSOBCBT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 316.36, ALogP 4.36, HBA 2, HBD 1, PSA 29.46, QED 0.9
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C
InChIKey: RAPVGKNPGKNLOK-LXZQIRDNSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human SUP-T1 cells assessed as inhibition of CXCL12-induced ERK phosphorylation preincubated with 15 mins followed by CXCL12 stimulation and measured after 12 mins by flow cytometry analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1475.85
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2ncnc3sccc23)cc1
InChIKey: GEXVCWZVDXFFAS-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of wild type human PI5P4Kbeta expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.43, ALogP 2.69, HBA 6, HBD 1, PSA 75.19, QED 0.79
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)NCc1ccccc1
InChIKey: QZHQVJPLNNCTRW-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 1109.17 nM (pChEMBL 5.960000038146973)
Descriptors: MW 542.07, ALogP 3.54, HBA 7, HBD 6, PSA 140.3, QED 0.14
Compound (SMILES): CN(C)[C@H]1C[C@@H](N2C(=N)N[C@](C)(c3cccc(-c4ccc(F)cc4F)c3Cl)CC2=O)C1
InChIKey: AICIOOZJCRMIFK-AQKDONEWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human Cathepsin D using Mca-GKPILFFRLK(Dnp)-D-R-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 28345 nM (pChEMBL 4.550000190734863)
Descriptors: MW 446.93, ALogP 4.35, HBA 3, HBD 2, PSA 59.43, QED 0.73
Compound (SMILES): Cn1ncc2c(NC34CC(c5ccccc5)(C3)C4)nc(NCC3(N)CC3)nc21
InChIKey: YYXNUDAPGCXDIX-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 375.48, ALogP 2.55, HBA 7, HBD 3, PSA 93.68, QED 0.61
Compound (SMILES): CN(C(=O)OCc1ccccc1)C1CCCc2ccc(N3CCN(C4CCCCC4)CC3)cc21
InChIKey: AKBDOVCBXHGQLL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain assessed as inhibition constant by competition binding assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 461.65, ALogP 5.79, HBA 4, HBD 0, PSA 36.02, QED 0.56
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)CCC)cc1Nc1nccc(-c2ncn(C)n2)c1OC
InChIKey: LPPJOBNRNMKKHG-BMSJAHLVSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in human whole blood assessed as reduction in IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by IFNalpha stimulation and measured after 15 mins by fluorescence assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 425.45, ALogP 1.52, HBA 10, HBD 3, PSA 148.84, QED 0.49
Compound (SMILES): COc1ccc(Nc2nccc(C(=O)Nc3cnccc3-c3ccccc3)n2)cc1
InChIKey: WQUSEPBJMLQZJS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant full length GST-tagged GSK-3-alpha expressed in insect cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 397.44, ALogP 4.54, HBA 6, HBD 2, PSA 89.03, QED 0.5
Compound (SMILES): O=C(CCCCCCNC(=O)c1ncc(-c2ccc(F)cc2)s1)NO
InChIKey: RBRJZIMEHHQSQY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 5.47 nM (pChEMBL 8.260000228881836)
Descriptors: MW 365.43, ALogP 3.13, HBA 5, HBD 3, PSA 91.32, QED 0.36
Compound (SMILES): Cc1cccc(F)c1NC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc1NC1CC1
InChIKey: RNOMITWCSRHRKL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 493.56, ALogP 4.39, HBA 7, HBD 3, PSA 85.42, QED 0.45
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccc(CNCCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: ICNUBYSHVDVUAF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to recombinant human BRD3 BD2 (306 to 417 residues) assessed as inhibition constant by fluorescence polarization binding assay
Measurement: Ki = 5.72 nM (pChEMBL 8.239999771118164)
Descriptors: MW 724.26, ALogP 6.29, HBA 8, HBD 3, PSA 121.25, QED 0.1
Compound (SMILES): CN1CCN(c2ccc(-c3nc4ccc(Br)cc4c(=O)[nH]3)cc2)CC1
InChIKey: SWBZSFORFWTXAC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 399.29, ALogP 3.1, HBA 4, HBD 1, PSA 52.23, QED 0.72
Compound (SMILES): CSc1ccc([C@H](C)NC(=O)[C@H]2CCCN(c3ncnc4nn(-c5ccc(C)cc5)cc34)C2)cc1
InChIKey: TVSWAZJEAZRITM-FPOVZHCZSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Displacement of FP-probe ZN-2-102 from C-terminal His6-tagged wild type human NAMPT rear channel assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 486.65, ALogP 4.94, HBA 7, HBD 1, PSA 75.94, QED 0.39
Compound (SMILES): COc1cccc(-n2nc(NC(=O)Nc3ccc(C)c(S(N)(=O)=O)c3)nc2-c2ccccc2)c1
InChIKey: XQWQFSXGSTZKRX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 230.2 nM (pChEMBL 6.639999866485596)
Descriptors: MW 478.53, ALogP 3.54, HBA 7, HBD 3, PSA 141.23, QED 0.39
Compound (SMILES): Cl.Cl.NCC(NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)c1ccccc1
InChIKey: KQTVDEOSKNCLFA-FVNMCKKKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 363.45, ALogP 2.41, HBA 6, HBD 3, PSA 92.4, QED 0.62
Compound (SMILES): CC[C@@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2Cl)CCN1c1ccc(-c2ccccc2F)cc1C(=O)NCCN
InChIKey: ZJTKOPRUIKVBNH-HXUWFJFHSA-N
Target: Adrenocorticotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01718
Assay: Displacement of [[125I]-Tyr23]-ACTH (1-39) from human MC2R incubated for 1.5 hrs by Topcount scintillation counting method
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 577.02, ALogP 5.59, HBA 4, HBD 2, PSA 78.67, QED 0.36
Compound (SMILES): C[C@H]1CCN1c1nc(-c2cn[nH]c2)cc(C(F)(F)F)c1C#N
InChIKey: HOBMXNSHZYRGAC-QMMMGPOBSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: KHK Enzyme Activity Assay for Human KHK-C and Human KHK-A: The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds are prepared in DMSO and tested in a 10-point concentration curve, to create 3-fold serial dilutions of the compounds in a 96-well plate ranging from 20 μM to 1.02 nM. Enzyme is prepared in assay buffer [50 mM 4-(2-hydroxyethyl)piperazine-1-ethanesulfonic acid (HEPES), 10 mM potassium chloride, 100 mM magnesium chloride, 2 mM tris(2-carboxyethyl)phosphine (TCEP), 0.01% n-octyl glucoside] and incubated with compounds at RT for 15 min. The reaction is carried out in 100 μL volumes containing substrate concentrations of fructose (250 μM for KHK-C assay and 1.25 mM for KHK-A assay) and ATP (150 μM for both isoforms); which are further incubated at RT for 20 min. The reaction is then halted by the addition of stop buffer; consisting of 0.2% formic acid and 1 μg/ml 13C6-fructose-6-phosphate (13C6-F6P) internal standard. Plates are stored in −20° C. until RapidFire MS analysis.RapidFire MS Analysis for Quantitation of F1PAn Agilent 300 RapidFire automated extraction system (Agilent, Santa Clara, Calif.) with three HPLC quaternary pumps is coupled to an Agilent 6495 triple quadrupole mass spectrometer (Agilent Technologies, Santa Clara, Calif.) equipped with an electrospray ionization (ESI) interface source. The RapidFire Mass Spec system is equipped with a reusable RapidFire C18 (type C) solid-phase extraction (SPE) cartridge (G9205 Å).Solvent A, used for sample loading and washing, is 6 mM octylamine (Acros Organics 129495000) brought to pH 5.0 using acetic acid. Solvent B, used for sample elution, is 20% water in ACN containing 0.1% formic acid. Samples are sequentially analyzed by aspirating 10 μL onto the collection loop under vacuum directly from multiwell plates. The 10 μL of sample is loaded onto the C18 cartridge and washed using solvent A at a flow rate of 1.25 mL/min for 5000 ms. The retained analytes are then eluted to the mass spectrometer using solvent B at a flow rate of 1.25 mL/min for 5000 ms. The system is re-equilibrated using solvent at flow rate of 1.25 mL/min for 2000 ms.The triple quadrupole mass spectrometer is equipped with an ESI source and analytes are monitored using selected reaction monitoring (SRM) in negative mode [M−H]−. F1P is monitored at m/z 259.02/96.9 and 13C6-fructose-6-phosphate is monitored at m/z 264.99/97. The area ratio values for F1P is calculated using 13C6-fructose-6-phospate as internal standard.
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 307.28, ALogP 2.96, HBA 4, HBD 1, PSA 68.6, QED 0.93
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(N3CCC4(CCN(C(=O)CN5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)CC3)cc2F)N1CC(F)F
InChIKey: RASJDLFEGKXLIV-LQFKIQTBSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes preincubated for 5 mins in presence substrate followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 854.91, ALogP 5.07, HBA 9, HBD 2, PSA 142.26, QED 0.19
Compound (SMILES): N#CCc1cnc(-c2ccc3c(c2)OCO3)n1-c1ccnc(NC2CCCCC2)n1
InChIKey: OFUMROLKEGKJMS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Measurement of JNK3 Enzyme Activity: First of all, after a substrate was inserted into a prepared base reaction buffer solution (20 mM Hepes (pH 75), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO), a human JNK3 enzyme was added into a prepared substrate solution and then mixed together. As the substrate, ATP (10 μM) and ATF2 (3 μM) were used, among which the ATP was also used as a common substrate. Then, compounds of Examples 1-18 and 25-36, which were dissolved in 100% DMSO, were inserted into an enzyme reaction solution, and then cultured at room temperature for 20 minutes. Then, 33P-ATP was inserted into the above reaction mixture solution to initiate a reaction, then cultured at room temperature for 2 hours, and then an enzyme activity was detected by means of a filter-binding method.Particularly, after each 25 μl of the resulting solution was slowly spotted on P81 paper, it was inserted into a scintillation vial, and washed with 0.75% phosphoric acid four times for 10 minutes each, and with acetone once for 5 minutes. 5 ml of scintillation cocktail was inserted into the above scintillation vial and a resulting signal was read by means of a scintillation counter.
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 402.46, ALogP 3.87, HBA 8, HBD 1, PSA 97.88, QED 0.69
Compound (SMILES): CCOc1ccccc1-c1ccc(N2CCN(C(=O)C3(C(F)(F)F)CCC3)C[C@H]2CC)c(C(=O)NC2CCN(C)CC2)n1
InChIKey: XUQQHENNINHTJN-HSZRJFAPSA-N
Target: Adrenocorticotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01718
Assay: Displacement of [[125I]-Tyr23]-ACTH (1-39) from human MC2R incubated for 1.5 hrs by Topcount scintillation counting method
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 601.71, ALogP 5.13, HBA 6, HBD 1, PSA 78.01, QED 0.45
Compound (SMILES): Cc1ccc2cnn(CC(=O)N[C@@H](C)c3ccc(Cl)cc3)c(=O)n12
InChIKey: IBMTVEQKJNHAPN-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 344.8, ALogP 2.34, HBA 5, HBD 1, PSA 68.4, QED 0.79
Compound (SMILES): Cl.OC[C@H]1N[C@H](CCCCCCCc2ccccc2)[C@@H](O)[C@H]1O
InChIKey: BVYLNHGYZFTSHE-IIMWHLQWSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase assessed as reduction of p-nitrophenol release using p-nitrophenyl-glycoside as substrate by spectrophotometric analysis
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 307.43, ALogP 1.62, HBA 4, HBD 4, PSA 72.72, QED 0.52
Compound (SMILES): C[C@H]1CCCN1Cc1nc2cc(NC(=O)c3ccc4c(c3)c3ccccc3c(=O)n4C)ccc2[nH]1
InChIKey: CCTWWXZPDOYAIL-KRWDZBQOSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Binding affinity to C-terminal 6xHis-tagged ENL YEATS domain (1 to 148 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 465.56, ALogP 4.8, HBA 5, HBD 2, PSA 83.02, QED 0.37
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1cccc(C)n1
InChIKey: FAMXOEFEIFTUNL-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: Inhibition of recombinant MBP-tagged full length human THP2 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 435.51, ALogP 2.27, HBA 9, HBD 1, PSA 102.87, QED 0.46
Compound (SMILES): O[C@@H]1[C@H](O)CS[C@H]1n1c(-c2cccs2)nc2c(NCc3cccc(I)c3)nc(Cl)nc21
InChIKey: JNXPMCXJWNUNKA-KPAZRMRSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of I-AB-MEC from human A3AR expressed in CHO cell membrane assessed as inhibition constant incubated for 60 mins by gamma counter analysis
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 585.88, ALogP 4.39, HBA 9, HBD 3, PSA 96.09, QED 0.24
Compound (SMILES): COc1cc(OC)cc(-c2cc(-c3cc(OC)cc(OC)c3)ncn2)c1
InChIKey: FHRJAVCXAUNBBO-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 (unknown origin) expressed in HEK293-T-REx cells co-expressing POR incubated for 1 hr by resorufin dye based plate reader analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 352.39, ALogP 3.85, HBA 6, HBD 0, PSA 62.7, QED 0.67
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(OC)c(C#N)c2)[C@@H](O)[C@H]1O
InChIKey: ZTSMMYJPTKWLLM-NVQRDWNXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV nsp14 N7-methyltransferase activity expressed in Escherichia coli C2566 using GpppAC4 synthetic RNA and [3H]-SAM as substrate incubated for 30 mins in presence of SAM by liquid scintillation counter analysis
Measurement: IC50 = 3994 nM (pChEMBL 5.400000095367432)
Descriptors: MW 475.49, ALogP -0.65, HBA 12, HBD 4, PSA 184.51, QED 0.34
Compound (SMILES): COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)N[C@H]4CCN(Cc5ccc(C#N)cc5)C[C@@H]4F)cn3)CC2)cc1
InChIKey: LEUSDRGCPVXECX-VMPREFPWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) in presence of NADPH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 583.66, ALogP 4.04, HBA 7, HBD 1, PSA 115.63, QED 0.4
Compound (SMILES): CCCCCCCC[C@@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: BDXQHNAOTYGITN-NBCYFHGJSA-N
Target: Oxysterol-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969R2
Assay: Displacement of [3H]-25-OHC from human ORP4 overexpressed in HEK293T cell lysate assessed as inhibition constant by competitive binding assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 430.72, ALogP 7.43, HBA 2, HBD 2, PSA 40.46, QED 0.31
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC(C)(C)C
InChIKey: OQRQQUMOBIHZMG-VWYCJHECSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of 6-His tagged XPNPEP1 (unknown origin) expressed in Escherichia coli Rosetta DE3 cells using H-Lys(abz)-Pro-Pro-pNA as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 286.37, ALogP 0.27, HBA 5, HBD 2, PSA 92.86, QED 0.72
Compound (SMILES): Cn1ncc2c(NC3CC3)nc(NCC(N)c3ccccc3)nc21
InChIKey: SWOMPSKWOYBYJZ-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 323.4, ALogP 2.05, HBA 7, HBD 3, PSA 93.68, QED 0.64
Compound (SMILES): COc1cc(COC(=O)n2ncc3cc(-c4cnc(Cl)c(NS(=O)(=O)c5ccccc5)c4)cnc32)c([N+](=O)[O-])cc1OC
InChIKey: CNACGENUHFPUCA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 625.02, ALogP 5.06, HBA 12, HBD 1, PSA 177.67, QED 0.13
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(C(=O)NC6CC6)c5)cc24)CCCCC3)C1
InChIKey: YIZDTQHXIMTEOM-FYZYNONXSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CyclinT1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 441.58, ALogP 4, HBA 5, HBD 2, PSA 84.14, QED 0.6
Compound (SMILES): CNc1ncc2cc(-c3cc(Br)ccc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QHGBYRNKDSLEHW-YGUOUDRMSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of full length NanoLuc fused SIK2 (unknown origin) transfected in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of tracer by NanoBRET assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 480.75, ALogP 2.62, HBA 8, HBD 2, PSA 104.29, QED 0.59
Compound (SMILES): Cc1ccc(NCCC[C@@H]2CCCN3CCCC[C@H]23)c2c(=O)c3ccccc3oc12
InChIKey: PLFDOJBDYAWUKJ-DENIHFKCSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 40 peptide (unknown origin) aggregation incubated for 2 hr by ThT fluorescence based spectrofluorimetric analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 404.55, ALogP 5.71, HBA 4, HBD 1, PSA 45.48, QED 0.44
Compound (SMILES): Cc1cc(-c2c(-c3ccncc3)n[nH]c2C)cc(C)c1N1CCC2(CCS(=O)(=O)CC2)C1
InChIKey: SUGCEZPYEXSKJD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 450.61, ALogP 4.47, HBA 5, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): CC(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: DWOKCNQEXSKNLD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal 6His/FLAG-tagged human recombinant HDAC1 (1 to 482 residues) purified as tubulin complex expressed in Sf9 cells using ZMAL as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 208.22, ALogP 0.44, HBA 3, HBD 3, PSA 78.43, QED 0.5
Compound (SMILES): O=C(CCCCCNc1cc(N2CCCCCC2)nc(-c2ccccn2)n1)NO
InChIKey: CIZIYDVXUWAXOP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 398.51, ALogP 3.4, HBA 7, HBD 3, PSA 103.27, QED 0.34
Compound (SMILES): COc1ccc(N2CCN(C(=S)SCC(=O)Nc3nc4ccc(S(N)(=O)=O)cc4s3)CC2)cc1
InChIKey: DLIQSOMUXNBLBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 362.6 nM (pChEMBL 6.440000057220459)
Descriptors: MW 537.71, ALogP 2.73, HBA 9, HBD 2, PSA 117.86, QED 0.46
Compound (SMILES): Cc1ccc(CNc2nc(NCCN)nc3c2cnn3C)cc1Cl
InChIKey: LIYZGUQEQIYOLE-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 345.84, ALogP 2.31, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: PIBOSMWVYTUUIX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 553.02, ALogP 5.89, HBA 9, HBD 2, PSA 123.87, QED 0.23
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)c1ccc(F)cc1
InChIKey: NZCLKAXNXIOJHX-AATRIKPKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 533.56, ALogP 3.05, HBA 8, HBD 3, PSA 146.16, QED 0.27
Compound (SMILES): CCCSc1nc(Oc2c(OC)cc(CN[C@@H]3C[C@H]3c3ccccc3)cc2OC)c2nnn(Cc3cccc(Cl)c3)c2n1
InChIKey: GTPVAJXOALUVNI-LOSJGSFVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to full length LSD1 (unknown origin) assessed as inhibition constant using H3K4me2 peptide as substrate incubated for 30 mins
Measurement: Ki = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 617.18, ALogP 6.88, HBA 10, HBD 1, PSA 96.21, QED 0.11
Compound (SMILES): CCCC[C@@]1(O)C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@H]3[C@@H]21
InChIKey: WZSOJFRSTCSXOJ-WVAMBBLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Activation of GST-tagged FXR LBD (unknown origin) using biotinylated Src-1 peptide as substrate by AlphaScreen assay
Measurement: EC50 = 76500 nM (pChEMBL 4.119999885559082)
Descriptors: MW 464.69, ALogP 5.01, HBA 4, HBD 4, PSA 97.99, QED 0.42
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3=CC4(CNC4)C3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: MCHDJAGBMLLHOF-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of fluorescent tracer 4-(4-(1-(4-(1-(6-(3-carboxylato-4-(3-iminio-3H-xanthen-9-yl)benzamido)hexyl)-4,5-dihydro-1H-pyrrol-3-yl)butyl)piperidin-1-ium-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoate from human P2Y14R stably expressed in CHO cells assessed as inhibition constant by flow cytometry
Measurement: Ki = 5.63 nM (pChEMBL 8.25)
Descriptors: MW 485.51, ALogP 7.27, HBA 2, HBD 2, PSA 49.33, QED 0.32