lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)NCC2c3ccccc3CCN2C)cc1C
InChIKey: AZPNFSQLWYZXGK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in HEK293 cells assessed as inhibition of forskolin-induced adenylyl cyclase-mediated cAMP accumulation after 30 mins by HTRF assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 308.43, ALogP 3.26, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccc(Cl)c5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: OMBBIIJKWNGXQS-QCUYGVNKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at recombinant human adenosine A1 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-stimulated adenylyl cyclase activity after 10 mins in presence of [alpha-32P]ATP
Measurement: EC50 = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 457.88, ALogP 1.09, HBA 12, HBD 3, PSA 148.92, QED 0.38
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(C(=O)OC(C)(C)C)CC[C@]314
InChIKey: JAZZMBNYLJZYMJ-UUVMSNNQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membranes by micro-beta scintillation counting method
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 536.63, ALogP 3.92, HBA 7, HBD 1, PSA 101.68, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)cc(N2CCN(C)CC2)c1
InChIKey: XUJBUNIMGITKPH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR T790M/C797S/L858R triple mutant preincubated for 20 mins followed by [33P]ATP addition measured after 2 hrs
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 543.67, ALogP 5.62, HBA 7, HBD 3, PSA 89.18, QED 0.2
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C1CNCC(=O)N1CC2
InChIKey: LVBJEZPSLPIGDT-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor kinase (unknown origin) using TK as substrate after 30 mins by HTRF assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 557.08, ALogP 3.84, HBA 9, HBD 3, PSA 125.55, QED 0.4
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)C(=O)OCCCC#N)cc1OC2(C)C
InChIKey: PGSJGFYQNYPKOJ-QZTJIDSGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells by scintillation counting method
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 397.52, ALogP 5.13, HBA 5, HBD 1, PSA 79.55, QED 0.42
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)c1cccc(NCc2nnc(-c3ccncc3)n2CCO)c1
InChIKey: AEAIPRJCBYGHJK-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 expressed in HEK-B2 cells assessed as isoproterenol-stimulated cAMP accumulation preincubation for 20 mins followed by isoproterenol stimulation measured after 20 mins by cAMP ALPHA-screen assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 496.49, ALogP 3.89, HBA 7, HBD 3, PSA 104.96, QED 0.32
Compound (SMILES): CNc1cc(Nc2nccc3nc(-c4c(Cl)cccc4Cl)[nH]c23)ncn1
InChIKey: GZZUNAQJDDFJJM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) assessed as reduction in EPO-mediated STAT5 phosphorylation by cell based readout assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 386.25, ALogP 4.51, HBA 6, HBD 3, PSA 91.41, QED 0.48
Compound (SMILES): Cc1cc(C2=NN(CC3CC(Br)=NO3)C(=O)Cc3cc4c(cc32)OCCO4)cc(C)c1N
InChIKey: AUEHVKZCUPPOIK-UHFFFAOYSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42263
Assay: Antagonist activity at closed state of GluA3 (unknown origin) assessed as reduction in glutamate-induced current response in presence of 100 uM glutamate
Measurement: Ki = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 499.37, ALogP 3.29, HBA 7, HBD 1, PSA 98.74, QED 0.65
Compound (SMILES): CC[C@@H](CO)NC(=O)c1cccc(-c2cnc3ccc(N[C@@H](CC)CO)nn23)c1
InChIKey: KCXBBJNHGRCSQQ-IRXDYDNUSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST tagged recombinant mouse CLK1 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 397.48, ALogP 2.08, HBA 7, HBD 4, PSA 111.78, QED 0.44
Compound (SMILES): COc1ccc(/C=C/C2=NN(CCCCN)C(=O)N(Cc3ccc(-c4ccccc4)cc3)c3ccccc32)cc1.Cl
InChIKey: RMLZQCPAEHCMJW-GDHRODDYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Allosteric modulation of human urotensin-2 receptor expressed in HEK293 cells assessed as change in URP-induced Gq activation by measuring URP pEC50 at 10'-5 M preincubated for 30 mins followed by URP addition by BRET assay (Rvb = 8.28 +/- 0.08 No_unit)
Measurement: EC50 = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 530.67, ALogP 6.96, HBA 4, HBD 1, PSA 71.16, QED 0.23
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(Oc2cncc(F)c2)cn2cnnc12
InChIKey: LDLCJJXQJNSUAB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.3, ALogP 2.84, HBA 7, HBD 1, PSA 94.3, QED 0.6
Compound (SMILES): O=S(=O)(NCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1)c1ccc2ccccc2c1
InChIKey: MJKPZFAVGMHXNU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-imipramine from human serotonin transporter expressed in HEK-293 cell membranes after 30 mins by scintillation counting
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 449.55, ALogP 4.53, HBA 3, HBD 2, PSA 65.2, QED 0.45
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)N=C(c2ccccc2)c2ccccc21
InChIKey: BEEZLCXPYHBJIG-DEOSSOPVSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.66, ALogP 5.28, HBA 6, HBD 1, PSA 97.3, QED 0.32
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3sc(CN4CC[C@H]5[C@@H](CCc6nnc(C(F)(F)F)n65)C4)cc3n2)c1
InChIKey: GYWXPCAFNAFZEC-UWJYYQICSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 571.63, ALogP 4.52, HBA 10, HBD 1, PSA 92.43, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4cccc(F)c4)ccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: FTEHKFWILQTVDS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR in human A431 cells assessed as reduction in cell viability after 96 hrs by CellTiterGlo assay
Measurement: EC50 = 2277 nM (pChEMBL 5.639999866485596)
Descriptors: MW 502.59, ALogP 5.24, HBA 6, HBD 3, PSA 85.52, QED 0.26
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCC[C@]3(O)C(=O)NO)cc2)c2ccccc2n1
InChIKey: ZYWDGGHUEGUMLY-FYYLOGMGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 471.54, ALogP 2.19, HBA 7, HBD 4, PSA 137.85, QED 0.31
Compound (SMILES): Oc1ccc(-c2nc(-c3ccco3)c(-c3ccnc4[nH]c(-c5ccccc5)cc34)[nH]2)cc1
InChIKey: XBXBVUDIXWJZJI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) assessed as decrease in ATF2 phosphorylation at Thr69/71 at 1 uM after 1 hr by ELISA
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 418.46, ALogP 6.25, HBA 4, HBD 3, PSA 90.73, QED 0.32
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: LCHKINZSWVDWJQ-XYWZPVONSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using N-benzoyl-Ile-Glu-(OH,OMe)-Gly-Arg-pNA as substrate after 10 to 120 mins at 37 degC by spectrophotometric method
Measurement: Ki > 13300 nM (pChEMBL 4.875999927520752)
Descriptors: MW 588.03, ALogP 4.43, HBA 9, HBD 4, PSA 168.81, QED 0.2
Compound (SMILES): Nc1n[nH]c(N2CCC(C(=O)NCc3ccc(Br)cc3)CC2)n1
InChIKey: OGPRSTLZVOXZTG-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of mouse recombinant full length C-terminal His-tagged chitotriosidase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N',N\"\"-triacetylchitotrioside as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.26, ALogP 1.68, HBA 5, HBD 3, PSA 99.93, QED 0.75
Compound (SMILES): COc1ccc2cccc(CCNC(N)=O)c2n1
InChIKey: ZFPXBJGICVBWDV-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Intrinsic activity at human MT2 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 245.28, ALogP 1.45, HBA 3, HBD 2, PSA 77.24, QED 0.86
Compound (SMILES): Cc1cccc(CN2C(=O)c3cc(-c4nc(Nc5ccnn5C)ncc4C)cn3C[C@H]2C)n1
InChIKey: VKGZTIYOOVDXAF-QGZVFWFLSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) in the presence of 1 mM ATP
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 442.53, ALogP 3.48, HBA 8, HBD 1, PSA 93.76, QED 0.51
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)CC1
InChIKey: BYWWTRGEAVDHNY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: ADP-Glo Format PI3K Assay: The ADP-Glo format PI3K assays were performed in Proxiplate 384-well plates (Perkin Elmer #6008280). The final assay volume was 2 μl prepared from 1 μl additions of enzyme/PIP2:PS lipid (Invitrogen #PV5100) mixture and 1 μl ATP (provided in kit, Promega #V9101) and test compounds in assay buffer (50 mM HEPES pH 7.5, 3 mM MgCl2, 100 mM NaCl, 0.5 mM EGTA, 2 mM DTT, 0.03% CHAPS). The reaction was initiated by the combination of enzyme/lipid, ATP, and test compounds. The reaction mixture was incubated at room temperature for 30 minutes (PI3K Alpha, Beta, Gamma) or 3 hours for PI3K Delta. ADP-Glo (2 μl), followed by Kinase Detection reagent (4 μl), were added to reactions following the initial incubation and allowed to incubate 40 minutes at room temperature. The reaction mixture was analyzed on the TOPCOUNT (Perkin Elmer). Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of enzyme in the assays are PI3K Alpha [0.5 nM], PI3K Beta [2 nM], PI3K Gamma [20 nM], PI3K Delta [0.5 nM]. ATP final concentrations are as follows: for Alpha [10 μM], for Beta [12.5 μM], for Gamma [6.5 μM], for Delta [100 μM]. Lipid final concentration was the same for all enzymes, [25 μM]. Dose response curves were generated to determine the concentration required to inhibit 50% of activity. Compounds were dissolved at 0.12 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. The IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 486.58, ALogP 2.86, HBA 9, HBD 1, PSA 106.81, QED 0.47
Compound (SMILES): COC(=O)CCCCN1C(=O)CN=C(c2ccccc2)c2ccccc21
InChIKey: ILHHOPQVIJIDNB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.42, ALogP 3.21, HBA 4, HBD 0, PSA 58.97, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cccc(Cl)c1Nc1ncc(OCc2cccc(OC)c2Cl)cn1
InChIKey: SFRPPHBJJXILAS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR4 (781 to 1338 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 152.4 nM (pChEMBL 6.820000171661377)
Descriptors: MW 445.31, ALogP 5.24, HBA 6, HBD 2, PSA 85.37, QED 0.46
Compound (SMILES): C[C@@H](N[C@H]1CCN(c2ccc(C(=O)NCCCN3CCC(C(=O)O)CC3)cc2)C1)c1cccc2ccccc12
InChIKey: HBTVUVNVTSSIHP-KCWPFWIISA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q9QY96
Assay: Agonist activity at mouse CaSR expressed in HEK293 cells assessed as increase in intracellular calcium mobilization by fluo-4AM dye based FLIPR assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 528.7, ALogP 4.69, HBA 5, HBD 3, PSA 84.91, QED 0.33
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cc[nH]n1
InChIKey: CEMJBAMHSPLINN-QMMMGPOBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human full length PI3Kgamma using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 422.84, ALogP 1.76, HBA 10, HBD 4, PSA 177.21, QED 0.38
Compound (SMILES): c1cncc(CNCCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)c1
InChIKey: ZWRNWGSOEVSTSJ-IZLXSDGUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of Ca2+ flux measured for 90 secs by calcium dye-based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.65, ALogP 4.44, HBA 5, HBD 2, PSA 53.08, QED 0.44
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: IJUWOYISGCBYSL-CDEFTACNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as increase in cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 949.13, ALogP -1.14, HBA 10, HBD 10, PSA 303.14, QED 0.06
Compound (SMILES): Oc1cccc(C(O)CNCc2ccc(Cl)cc2Cl)c1
InChIKey: FDMOJDWENIPPIZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at KOR (unknown origin) expressed in HTLA cells assessed as inhibition of Sal A-induced beta-arrestin recruitment preincubated for overnight followed by Sal-A addition at 30 mins post compound treatment measured after 20 mins by Bright-Glo luminescence assay
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 312.2, ALogP 3.52, HBA 3, HBD 3, PSA 52.49, QED 0.79
Compound (SMILES): C[C@](O)(c1cncc(-n2nc(C(F)(F)F)c3ccccc32)c1)C(F)(F)F
InChIKey: JARSMHCNHDDFGP-AWEZNQCLSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in African green monkey COS7 cells using 17-hydroxypregnenolone as substrate preincubated for 1 hr followed by substrate addition measured after 3 hrs by EIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.27, ALogP 4.21, HBA 4, HBD 1, PSA 50.94, QED 0.68
Compound (SMILES): CCCc1cc(O)cc(OC(=O)c2c(O)cc(O)cc2CCC)c1
InChIKey: HDJHRTWCUBLNES-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using p-nitrophenyl phosphate substrate incubated for 30 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 330.38, ALogP 3.93, HBA 5, HBD 3, PSA 86.99, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2Cl)cc1
InChIKey: SELVWAYDIKAGAI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 393.77, ALogP 3.65, HBA 3, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccc3F)cc2)sc1S(N)(=O)=O
InChIKey: IAGBPTKVLHJTBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human Carbonic anhydrase 1 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 419.5, ALogP 3.11, HBA 5, HBD 1, PSA 93.36, QED 0.69
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@]23CCC[C@@]2(O)CCC3)cc1F
InChIKey: KZHFNEOWHYEARP-IYARVYRRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in baculovirus-infected insect cells using 7-Benzoyloxy-4-trifluoromethyl coumarin substrate in presence of NADP+ by fluorescence based assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 445.97, ALogP 4.23, HBA 6, HBD 3, PSA 91.32, QED 0.62
Compound (SMILES): CC(C)(C)OC[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: OWRWWZPPGBTXSS-FQEVSTJZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.54, ALogP 3.73, HBA 5, HBD 2, PSA 91.23, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)ccc1C
InChIKey: YTIWDAUDJMCXOD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of recombinant full length His-tagged human BLK expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 482.54, ALogP 6.19, HBA 5, HBD 1, PSA 76.88, QED 0.24
Compound (SMILES): Cc1cccc(-c2cnc(NC3=NC[C@@]4(CN5CCC4CC5)O3)nc2)c1
InChIKey: IHFSAWMMWMGJNC-FQEVSTJZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at alpha3beta4 nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.44, ALogP 2.71, HBA 6, HBD 1, PSA 62.64, QED 0.9
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCOC[C@]3(C)C(=O)NO)cc2)c2ccccc2n1
InChIKey: AKDFMUYQSXECQD-VWNXMTODSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 485.56, ALogP 2.7, HBA 7, HBD 3, PSA 126.85, QED 0.35
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4cccc(F)c4)cc23)CC[C@]1(C)N
InChIKey: AQNUEEWHZSHOAU-GCJKJVERSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 395.48, ALogP 3.56, HBA 5, HBD 3, PSA 98.44, QED 0.63
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: JTZWTKLEXMYEMU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 436.59, ALogP 3.81, HBA 9, HBD 3, PSA 90.89, QED 0.54
Compound (SMILES): COc1cc(CNC(=O)C#Cc2cn(Cc3ccc(-c4cnco4)cc3)c(=O)[nH]c2=O)ccc1F
InChIKey: XHWPSFKZEOYPJH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of C-terminal tagged human recombinant MMP13 catalytic domain expressed in Escherichia coli using (5-FAM/QX) FRET peptide as substrate by fluorescence assay
Measurement: IC50 = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 474.45, ALogP 2.06, HBA 7, HBD 2, PSA 119.22, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c[nH]c3nccc(-c4[nH]c(CCCO)nc4-c4ccc(F)cc4)c23)c1
InChIKey: WUDIBRLHJBOEBA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild-type human EGFR (669 to 1011 residues) expressed in bacterial system incubated for 1 hr
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 481.53, ALogP 5.48, HBA 4, HBD 4, PSA 106.69, QED 0.22
Compound (SMILES): CNc1nc(C#Cc2ccc(Br)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)OC)C[C@H]12
InChIKey: RJBNRAHSRNPIGX-AQPYCOETSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of recombinant human DAT expressed in HEK293 cell membranes assessed as reduction in [3H]-DA uptake incubated for 22 mins by micro beta scintillation counting analysis
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 504.37, ALogP 1.55, HBA 10, HBD 3, PSA 122.39, QED 0.36
Compound (SMILES): Nc1ccc2ccc(CNCCCc3cccnc3)cc2n1
InChIKey: SYLCHGGIDVOGEK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 292.39, ALogP 2.93, HBA 4, HBD 2, PSA 63.83, QED 0.69
Compound (SMILES): c1ccc2nc(NC3=NC[C@@]4(CN5CCC4CC5)O3)ncc2c1
InChIKey: SJLWITKKKDXWHU-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at alpha3beta4 nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.37, ALogP 1.89, HBA 6, HBD 1, PSA 62.64, QED 0.87
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H](Cc2cncn2C(c2ccccc2)(c2ccccc2)c2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: ZYOZNFAAVUNFEH-KDXMTYKHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 672.83, ALogP 7.86, HBA 6, HBD 0, PSA 76.79, QED 0.08
Compound (SMILES): Cl.Oc1cccc(CCN(CCc2ccccc2)CC2CCCC2)c1
InChIKey: XYMVFRIDUJZHKD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membranes after 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 3.87 nM (pChEMBL 8.40999984741211)
Descriptors: MW 323.48, ALogP 4.67, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccccc21
InChIKey: LYPAFUINURXJSG-AWEZNQCLSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human primary neutrophils assessed as reduction in TNFalpha/QCD-OPh/SMAC mimetic RMT 5265-induced necroptosis by measuring cellular ATP level at 21 hrs post-stimulation by CellTiter-Glo luminescent cell viability assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 377.4, ALogP 1.55, HBA 5, HBD 2, PSA 100.21, QED 0.72
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Cl)s4)cc31)[C@H](O)[C@@H]2O
InChIKey: QCISRXOREXVJGP-NEWQXWLQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of recombinant human DAT expressed in HEK293 cell membranes assessed as reduction in [3H]-DA uptake incubated for 22 mins by micro beta scintillation counting analysis
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 457.94, ALogP 1.62, HBA 8, HBD 4, PSA 112.3, QED 0.44
Compound (SMILES): CCCN(CCCCOc1ccc2c(/C=N/O)cnn2c1)[C@H]1CCc2c(O)cccc2C1
InChIKey: HBUKKEFQANLSNF-XLKFHUSGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 436.56, ALogP 4.28, HBA 7, HBD 2, PSA 82.59, QED 0.21
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCN(c2ccc(N3CCCC(C)(C)C3)nn2)CC1
InChIKey: ZJTPWNRJJWBBAU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 434.57, ALogP 2.22, HBA 8, HBD 0, PSA 95.67, QED 0.72
Compound (SMILES): Nc1cccnc1-c1cccc(C(=O)Nc2cccc(C(F)(F)F)c2-c2cccnc2)c1
InChIKey: VGQPJPRUFUESGZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08562
Assay: Inhibition of rat NaV1.7 at -125 mV holding potential yielding 20 to 50% inactivation after 3 to 5 mins by PatchXpress automated electrophysiology method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.42, ALogP 5.66, HBA 4, HBD 2, PSA 80.9, QED 0.43
Compound (SMILES): COCOc1ccccc1OCCNCC1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: RTQVMPUWTJFEJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor expressed in human HeLa cell membranes after 30 mins by liquid scintillation counting method
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 449.55, ALogP 4, HBA 6, HBD 1, PSA 58.18, QED 0.35
Compound (SMILES): N#CC1(NC(=O)[C@@H]2Cc3ccc(c(I)c3)OC/C=C/COc3ccccc3C(=O)N2)CC1
InChIKey: DEDJCEQXHPYCKY-RTLBZRNLSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate by fluorimetric method
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 543.36, ALogP 3.13, HBA 5, HBD 2, PSA 100.45, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccnc1)c1cccc2ccccc12
InChIKey: PGWOBCNTPPHTAD-ZHACJKMWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver CYP3A4 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using DBF as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 259.31, ALogP 4.13, HBA 2, HBD 0, PSA 29.96, QED 0.52
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](NC(=O)c2cccc(Cl)c2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: LKGCMKWVVVFMKA-DMZJWBPISA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist activity at human mGlu3 receptor expressed in HEK cells assessed as inhibition of forskolin-stimulated cAMP formation after 20 mins by HTRF assay
Measurement: EC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 338.75, ALogP 0.57, HBA 4, HBD 4, PSA 129.72, QED 0.63
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)N3CC[C@@H](O)C3)c2)nc(C(F)(F)F)c1
InChIKey: FJFFHTJCAMKGQO-BTQNPOSSSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of recombinant human LOXL2 expressed in human whole blood assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 381.35, ALogP 2.56, HBA 5, HBD 2, PSA 88.68, QED 0.85
Compound (SMILES): CC(=O)N1C[C@H](C)N(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)C(=O)C1(C)C
InChIKey: LIWILYFAWRFIOH-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-IgD-mediated B-cell activation by measuring decrease in CD19+ cells expressing CD69 preincubated for 1 hr followed by IgD activation measured after overnight incubation
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 485.47, ALogP 3.23, HBA 7, HBD 1, PSA 120.62, QED 0.6
Compound (SMILES): O=C(NC1CCN(C/C=C/c2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: BXIRJEUENUYXJG-QPJJXVBHSA-N
Target: Sodium- and chloride-dependent GABA transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48066
Assay: Inhibition of human GAT3 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.33, ALogP 4.9, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): Cc1ccc([C@@H]2CN(C(=O)[C@H]3CC[C@H](CN)CC3)C[C@H]2c2ccc(C#N)cc2)cc1
InChIKey: QHWVHFCEYMEGCM-VDVKDMFPSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) by SPR analysis
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 401.55, ALogP 4.34, HBA 3, HBD 1, PSA 70.12, QED 0.83
Compound (SMILES): O=C(NCC(=O)N1CCCC1)Nc1ccc2cnccc2c1
InChIKey: DMIDPTCQPIJYFE-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Affinity On-target Cellular interaction (Western Blot assay (measuring H4R3me2a levels in HEK293 cells co-transfected with FLAG tagged PRMT3 (wt))) EUB0000197b PRMT3
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 298.35, ALogP 1.98, HBA 3, HBD 2, PSA 74.33, QED 0.91
Compound (SMILES): Nc1sc(-c2ccccc2C(=O)NCCCCCCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: INHVHVABDDQLDR-IYRWRCLLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human A3AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 mins followed by forskolin addition measured after 30 mins by Alphascreen assay
Measurement: EC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 815.88, ALogP 6.07, HBA 13, HBD 6, PSA 197.74, QED 0.05
Compound (SMILES): CC(C)C[C@H](C(=O)NO)N1CCNc2cc(OCc3ccccc3)ccc2S1
InChIKey: AQNHFPLRGAUVIP-LJQANCHMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as inhibition of LPS-stimulated TNFalpha production
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 401.53, ALogP 3.92, HBA 6, HBD 3, PSA 73.83, QED 0.37
Compound (SMILES): CCN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: KYBGEYBWDDUHRS-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of mouse recombinant full length C-terminal His-tagged chitotriosidase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N',N\"\"-triacetylchitotrioside as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 348.88, ALogP 2.57, HBA 5, HBD 2, PSA 74.07, QED 0.84
Compound (SMILES): CCC(CO)c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2
InChIKey: JJVNTPVKPJMUOA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human KARPAS422 cells assessed as reduction in H3K27me3 level after 72 hrs by ELISA
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 423.34, ALogP 3.98, HBA 3, HBD 2, PSA 73.4, QED 0.76
Compound (SMILES): O=C(NC1CCN(Cc2ccc3ccccc3c2)CC1)c1ccc(Cl)cc1Cl
InChIKey: DZEGOFZJGREHGY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48066
Assay: Inhibition of human GAT3 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 413.35, ALogP 5.54, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): Cn1nnc2c(C(=O)NCc3ccc(S(N)(=O)=O)cc3)ncn2c1=O
InChIKey: MAXVDLFMMNGPFA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 363.36, ALogP -1.6, HBA 9, HBD 2, PSA 154.34, QED 0.57
Compound (SMILES): C=C(C)C[C@@](O)([C@@H](Nc1cccc2c(=O)[nH]ccc12)c1cc(Br)ccc1O)C(F)(F)F
InChIKey: MWATWPNPJNMBOV-PZJWPPBQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptorin human HeLa cells assessed as inhibition of TPA-induced collagenase promoter activity by luciferase reporter gene assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 497.31, ALogP 5.41, HBA 4, HBD 4, PSA 85.35, QED 0.34
Compound (SMILES): COC(c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2)C1CCN(C(C)=O)CC1
InChIKey: PCBQYEOJXRGLFI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human KARPAS422 cells assessed as reduction in H3K27me3 level after 72 hrs by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 520.46, ALogP 4.44, HBA 4, HBD 1, PSA 82.71, QED 0.63
Compound (SMILES): COc1ccccc1/C=C/C(=O)c1cccnc1
InChIKey: RHEQTDVPLWMMGR-CMDGGOBGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver CYP3A4 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using DBF as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 239.27, ALogP 2.99, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): COc1ccccc1-n1nc2c(=O)[nH]c(-c3ccccc3)cn2c1=O
InChIKey: HDQRLZWBWVTMAQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine receptor A2B expressed in CHO cell membranes assessed as inhibition of NECA-induced increase of cAMP accumulation preincubated for 10 mins followed by NECA addition measured after 10 mins by GloSensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.34, ALogP 1.85, HBA 6, HBD 1, PSA 81.39, QED 0.62
Compound (SMILES): Cc1cc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cc(C)n1
InChIKey: PMPLXPJAASTSAN-ZTOMLWHTSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 458.6, ALogP 6.33, HBA 4, HBD 1, PSA 62.66, QED 0.47
Compound (SMILES): O=C(CSc1nnc(Nc2ccccc2)s1)N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIKey: KPKNIIFOKFXOOO-WSDLNYQXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Non-competitive inhibition of carbonic anhydrase-2 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 480.53, ALogP 4.69, HBA 10, HBD 2, PSA 135.55, QED 0.15
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: VLHRNMSUNLFBOW-VZNYXHRGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 841.76, ALogP 0.2, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): COc1cc(Br)c(C[C@@H]2C[C@H]2C(=O)O)cc1OC
InChIKey: INVIZPYOHVPWLS-VXNVDRBHSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 by stopped-flow CO2 hydration method
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 315.16, ALogP 2.73, HBA 3, HBD 1, PSA 55.76, QED 0.91
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1ccc2c(c1)[nH]c1ccccc12
InChIKey: QKDZZWJEUUEDPE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human CB1 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 511.45, ALogP 6.32, HBA 4, HBD 2, PSA 60.6, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=[Se])NC(=O)c1ccccc1
InChIKey: SOLWNEMSYOQSOC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 66.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 382.3
Compound (SMILES): CCCN(C)c1nc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: RCWUUMJJJVFQSV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Binding affinity to human GLP in presence of SAM by isothermal titration calorimetry
Measurement: Kd = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 373.5, ALogP 3, HBA 7, HBD 1, PSA 62.75, QED 0.8
Compound (SMILES): CC(C)Oc1ccc(/C=C/C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: TUKGOKZYIZESJZ-LFYBBSHMSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase-12 preincubated for 10 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 360.44, ALogP 2.77, HBA 4, HBD 2, PSA 98.49, QED 0.77
Compound (SMILES): NC(=O)c1cnc(Nc2ccccc2)cc1NCc1ccccc1
InChIKey: LEZRKHYUYFBMKL-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of His-tagged TYK2 (unknown origin) using fluoresceinated peptide as substrate after 3 hrs by caliper assay
Measurement: IC50 = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 318.38, ALogP 3.54, HBA 4, HBD 3, PSA 80.04, QED 0.65
Compound (SMILES): Cc1ccc(-c2noc(N)c2S(N)(=O)=O)cc1S(N)(=O)=O
InChIKey: RSIDZAKDVUGKLQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase-7 assessed as reduction in enzyme-catalyzed hydration activity using CO2 as substrate preincubated for 15 mins followed substrate addition measured after 10 to 100 sec by phenol red dye based stopped flow assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 332.36, ALogP -0.47, HBA 7, HBD 3, PSA 172.37, QED 0.68
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2n1S(=O)(=O)Cc1ccccc1
InChIKey: JWZXUYKWSNOISR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase E138K mutant assessed as reduction in dTTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 322.77, ALogP 2.36, HBA 4, HBD 1, PSA 71.93, QED 0.8
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(N3CCN(C)CC3)cn2)ncc1F
InChIKey: ZFNZZKVYLDBWRD-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/cyclin D3 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 468.61, ALogP 4.29, HBA 9, HBD 2, PSA 82.1, QED 0.55
Compound (SMILES): Cn1c(=O)ccc2cc(S(=O)(=O)Nc3ccccc3)ccc21
InChIKey: MOKVWBKNSWFEEO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of human BRPF2 (556 to 688 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 314.37, ALogP 2.34, HBA 4, HBD 1, PSA 68.17, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Oc2ccc(-c3cccc(C(N)=O)c3)cc2)CC1
InChIKey: ZUARVBUFFCRJPZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human CB1 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 488.59, ALogP 3.76, HBA 6, HBD 2, PSA 97.13, QED 0.45
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: SVUZBYDIXUMDGY-WVEXBLHFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to human wild type N-terminal His/AVi-tagged biotinylated KRas expressed in Escherichia coli BL21 (DE3) in presence of GDP by SPR assay
Measurement: Kd = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 2561.06
Compound (SMILES): CNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)OC(C)C)C[C@H]12
InChIKey: UEXLKODNUWORSE-YWNJHDJRSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human 5-HT2C receptor
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 487.97, ALogP 2.22, HBA 10, HBD 3, PSA 122.39, QED 0.38
Compound (SMILES): N[C@@H](CCP(=O)(O)[C@H](O)c1ccc(O)c([N+](=O)[O-])c1)C(=O)O
InChIKey: GAGSUJFFXBSIDN-CPCISQLKSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 334.22, ALogP 0.36, HBA 7, HBD 5, PSA 184.22, QED 0.27
Compound (SMILES): Cc1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccnc2cnn(CC(N)=O)c12
InChIKey: MTKVCPWRXOEIFC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.84, ALogP 3.82, HBA 6, HBD 2, PSA 98.72, QED 0.52
Compound (SMILES): OC(COCc1ccccc1)C[Se][Se]CC(O)COCc1ccccc1
InChIKey: RYTFMNMRUPCSSC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 4 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 488.34
Compound (SMILES): CC(C)(C)OC(=O)CC[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: MHGBLDSGEWNJBO-NRFANRHFSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 = 26070 nM (pChEMBL 4.579999923706055)
Descriptors: MW 479.58, ALogP 4.04, HBA 6, HBD 2, PSA 108.3, QED 0.24
Compound (SMILES): CC(=O)[C@@H]1CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](N)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: UKGWDYVLLIGGSX-KYIMJNNYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Dixon plot method
Measurement: Ki = 13370 nM (pChEMBL 4.869999885559082)
Descriptors: MW 547.82, ALogP 7.73, HBA 4, HBD 1, PSA 69.39, QED 0.39
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)CN[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: PZVZJDCUPVOTTP-JGNIMXBXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation after 3 mins
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 1650.93
Compound (SMILES): O=CN1CCN(c2ccc(Nc3nccc(-c4sc(NC5CCCC5)nc4C(F)(F)F)n3)nc2)CC1
InChIKey: XLZANAXESDHDPY-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/cyclin D3 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 518.57, ALogP 4.39, HBA 9, HBD 2, PSA 99.17, QED 0.44
Compound (SMILES): O=C1CCc2ccc(OCCCCCCN3CCN(c4ccccn4)CC3)cc2N1
InChIKey: QXHNWIXSJYHTMM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 408.55, ALogP 3.73, HBA 5, HBD 1, PSA 57.7, QED 0.64
Compound (SMILES): Cc1c(C(=O)N[C@@H]2CCCC[C@@H]2N(C)C)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1
InChIKey: XPOQHERFYBCSRZ-RPWUZVMVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at recombinant human CB1 receptor expressed in HEK293 cell membranes assessed as inhibition of CP55940-induced [35S]GTPgammaS binding preincubated for 1 hr followed by CP55940 addition and subsequent incubation with [35S]GTPgammaS measured after 30 mins by scintillation spectrometry
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 647.55, ALogP 6.42, HBA 7, HBD 1, PSA 93.53, QED 0.27