lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)NCCCCCCC(=O)NO)cc2)ncc1Cl
InChIKey: RBYNLDMNBXNZMS-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 589.12, ALogP 4.99, HBA 9, HBD 5, PSA 162.41, QED 0.1
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCCC2CC(C3(C(=O)Nc4ccc(F)cc4)CCC3)CCC21
InChIKey: WNGYCURBOWVNHW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human whole blood
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 469, ALogP 6.31, HBA 2, HBD 1, PSA 49.41, QED 0.57
Compound (SMILES): Clc1cnc(CNc2ccc3sncc3c2)s1
InChIKey: GFNPFAVLEASBJZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 281.79, ALogP 4.02, HBA 5, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: QASMGTDNJHGVJW-NZKHRDNMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 871.78, ALogP 2.66, HBA 6, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): Cc1nn(C)c(C)c1-c1ccc(-c2nnc(N(C)Cc3ccc4nccn4c3)o2)c(F)c1
InChIKey: OSSQCGAASUFADY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of FLAG-tagged AXL (unknown origin) transfected in Cos-7 cells assessed as phosphorylation level incubated for 1 hr by ELISA
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 431.48, ALogP 4.18, HBA 8, HBD 0, PSA 77.28, QED 0.42
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3OCCc4ccc(Cl)cc43)c(Cl)s2)C[C@@H]1O
InChIKey: HWXCEFOGNFTPSF-XDFPRPEVSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as redistribution of SUMO2/3 proteins from nucleus to cytosol preincubated for 2 hrs followed by compound washout and measured after 8 hrs by immunofluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 599.52, ALogP 3.51, HBA 10, HBD 3, PSA 153.73, QED 0.33
Compound (SMILES): COc1cc(OC)c(Cl)c(N2Cc3cnc4[nH]ccc4c3N(C)C2=O)c1
InChIKey: YLUAUDRMSFJFJJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzymatic Assay: The inhibitor potency of the exemplified compounds was measured in an enzyme assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.5 μL was transferred to the wells of a 384-well plate. For FGFR3, a 10 μL volume of FGFR3 enzyme (Millipore) diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated for 5-10 minutes. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The assay was initiated by the addition of a 10 μL solution containing biotinylated EQEDEPEGDYFEWLE peptide substrate (SEQ ID NO: 1) and ATP (final concentrations of 500 nM and 140 μM respectively) in assay buffer to the wells. The plate was incubated at 25° C. for 1 hr. The reactions were ended with the addition of 10 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 30 mM EDTA with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for 1 hr before scanning the wells on a PheraStar plate reader (BMG Labtech).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 372.81, ALogP 3.81, HBA 4, HBD 1, PSA 70.69, QED 0.76
Compound (SMILES): Cn1c(SCCCCCC(=O)O)nnc1-c1ccncc1
InChIKey: MZSBUEFOZQDGFE-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) by FRET-based Z'-Lyte assay
Measurement: IC50 = 50300 nM (pChEMBL 4.300000190734863)
Descriptors: MW 306.39, ALogP 2.61, HBA 6, HBD 1, PSA 80.9, QED 0.6
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCc2ccc(Cl)cc2Cl)nc1NC1CCCC1
InChIKey: RUAVAAXWRAUNAC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of tracer K5 binding to NanoLuc-fused ABL1 (unknown origin) expressed in HEK293T cells measured after 2 hrs by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.45, ALogP 4.49, HBA 6, HBD 3, PSA 99.25, QED 0.41
Compound (SMILES): COc1ccc(C2CC(c3cc(F)cc(F)c3)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: WCXZTJJFOZNHMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 473.5, ALogP 3.99, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): COc1ccc(C2CC(c3cc(F)ccc3F)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: XFWWVOBRRAOJSE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: Ki = 3.28 nM (pChEMBL 8.479999542236328)
Descriptors: MW 473.5, ALogP 3.99, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): Cc1ccc(C)c(-c2cc3cc(CCC(=O)O)ccc3[nH]2)c1
InChIKey: XIUACKVOZPGGAY-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at FFAR4 (unknown origin)
Measurement: EC50 = 14810 nM (pChEMBL 4.829999923706055)
Descriptors: MW 293.37, ALogP 4.47, HBA 1, HBD 2, PSA 53.09, QED 0.75
Compound (SMILES): Cn1cc(-c2ccn3c(-c4ccc(-c5cccc(Cl)c5)s4)cnc3c2)cn1
InChIKey: JGDCBWHESDAKNG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using 5' FAM-LRRASLG-CONH2 peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 390.9, ALogP 5.78, HBA 5, HBD 0, PSA 35.12, QED 0.39
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)[C@H]4CCCN(C)C4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: RPXUPQNHYGEYEU-BIHRQFPBSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Activity Assay: Activity Against Tyro3 Tyrosine Kinase.
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 510.73, ALogP 4.56, HBA 7, HBD 2, PSA 86.52, QED 0.57
Compound (SMILES): CCc1cc(Nc2nc(NCc3ccc(F)cn3)nc3cccc(OC)c23)n[nH]1
InChIKey: PTJBMQVUHYZJLN-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35626
Assay: Inhibition of human GRK3 using casein as substrate in presence of [gamma33P]ATP by radiometric hotspot kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.43, ALogP 3.81, HBA 7, HBD 3, PSA 100.64, QED 0.44
Compound (SMILES): Cc1cc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)no1
InChIKey: RXPRVDHTUVMMTP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 467.44, ALogP 2.72, HBA 10, HBD 2, PSA 122.81, QED 0.4
Compound (SMILES): CN(C)c1ccc2c(Oc3ccc(NC(=O)NCc4ccc(C(F)(F)F)nc4)cc3)ncnc2c1
InChIKey: ORYMWWSJZRCUSV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of wild-type human partial length PDGFRalpha (V575 to D1002 residues) expressed in mammalian expression system by Kinomescan method
Measurement: IC50 = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 482.47, ALogP 5.22, HBA 6, HBD 2, PSA 92.27, QED 0.39
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)C2CCN2CCCCCCc2ccccc2-c2cnc1[nH]2
InChIKey: SJFTZOLNFLMULZ-QSAPEBAKSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 464.65, ALogP 5.35, HBA 4, HBD 2, PSA 78.09, QED 0.54
Compound (SMILES): CCCCC1(c2cc(O)c3cc(CCC)c(=O)oc3c2)CCCCC1
InChIKey: SAQOBXZDPNLQSO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO-K1 cell membrane assessed as increase in GTPgammaS binding pretreated for 30 mins followed by [35S]GTPgammaS addition for 90 mins by [35S]GTP-gammaS binding assay
Measurement: EC50 = 4.51 nM (pChEMBL 8.350000381469727)
Descriptors: MW 342.48, ALogP 5.84, HBA 3, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CSCC2
InChIKey: GLFXFXOZHKJYEL-ONEGZZNKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4M in human liver microsomes using midazolam as substrate in presence of NADPH incubated for 10 mins by LC-MS/MS analysis
Measurement: IC50 = 53900 nM (pChEMBL 4.269999980926514)
Descriptors: MW 439.54, ALogP 5.83, HBA 7, HBD 1, PSA 94.62, QED 0.5
Compound (SMILES): COc1nc(C2=NOC(C3CC3)C(c3ccc(Cl)cc3)N2)ccc1-n1cnc(C)c1
InChIKey: IOQORVDNYPOZPL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 423.9, ALogP 4.04, HBA 7, HBD 1, PSA 73.56, QED 0.67
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(OC)nc1)[C@H]1CC[C@@H](c2ccnc(OC)c2C(F)F)CC1
InChIKey: VUXXMKIAYMJEHC-RVKKMQEKSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human CYP2C8
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 433.5, ALogP 4.91, HBA 5, HBD 1, PSA 73.34, QED 0.64
Compound (SMILES): COc1ccc2ncc(C#N)c(N3CCC(Cc4nc(C(C)C)no4)CC3)c2c1
InChIKey: OIKGUIRGSMTFAP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK2-BCRP cells assessed as reduction in pheophorbide A accumulation measured after 120 mins by flow cytometric analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 391.48, ALogP 4.08, HBA 7, HBD 0, PSA 88.07, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)[C@H](Cc1c[nH]c3c(Cl)cccc13)N(C=O)CC2
InChIKey: FTUNSSCAXJNFIZ-SFHVURJKSA-N
Target: Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P51160
Assay: Inhibition of recombinant human PDE6C assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 384.86, ALogP 4.14, HBA 3, HBD 1, PSA 54.56, QED 0.67
Compound (SMILES): CN(C)c1nccc(-c2cnn3ncccc23)n1
InChIKey: IFLBFWBMAWIBBZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Binding affinity to wild-type human full length DYRK1B (M1 to S629 residues) expressed in bacterial expression system measured after 1 hr by competitive binding assay
Measurement: Kd = 56 nM (pChEMBL 7.25)
Descriptors: MW 240.27, ALogP 1.25, HBA 6, HBD 0, PSA 59.21, QED 0.67
Compound (SMILES): Clc1cccc(-c2n[nH]cc2N2CCNCC2)c1
InChIKey: ZRPDKOIUHULZCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5HT1B receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 262.74, ALogP 2.14, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): CC(C(=O)Nc1ccc(Cl)cc1)N1CCC2C(CCCN2C(=O)OC2CC2)C1
InChIKey: VIBMUELSYKYESW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human whole blood
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 405.93, ALogP 3.75, HBA 4, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): O=CN1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIKey: JPGUEKOOSRXUSX-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to D5 receptor (unknown origin)
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 503.52, ALogP 7.23, HBA 2, HBD 1, PSA 57.61, QED 0.29
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)C2CCN2CCCCCCOc2ccccc2-c2cnc1[nH]2
InChIKey: IJLNKULSDASGKT-LFQPHHBNSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 480.65, ALogP 5.19, HBA 5, HBD 2, PSA 87.32, QED 0.53
Compound (SMILES): O=c1ccc2ccc(OCCCCNCC3CC3c3cccc4ccccc34)cc2[nH]1
InChIKey: PPICFYYJZAROHJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing GFP2-beta-arrestin2 assessed as beta-arrestin2 recruitment preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 412.53, ALogP 5.23, HBA 3, HBD 2, PSA 54.12, QED 0.37
Compound (SMILES): C=C[C@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: JGZKIGWXPPFMRG-CYSPOEIOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DAPT from human recombinant 5-HT1A receptor expressed in HEK cells measured after 60 to 90 mins by radioligand completion assay relative to control
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 396.49, ALogP 3.6, HBA 5, HBD 1, PSA 63.79, QED 0.36
Compound (SMILES): Cc1nccc(N2CCCC3CC(C4(C(=O)Nc5ccc(F)cc5)CCC4)CCC32)n1
InChIKey: XZJKXGOWZFBPDZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human whole blood assessed as unbound concentration
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 422.55, ALogP 5.12, HBA 4, HBD 1, PSA 58.12, QED 0.74
Compound (SMILES): Cc1c(C2(c3ccc(C(F)(F)F)nc3)CC2)c[nH]c1C(=O)NC(C)c1nc[nH]n1
InChIKey: JUBPRXDFKLPILK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) by UPLC-MS analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 404.4, ALogP 3.43, HBA 4, HBD 3, PSA 99.35, QED 0.61
Compound (SMILES): CC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccc5nn(C)c(C(C)C)c5c4)n3)cc2oc1=O
InChIKey: RVKNONNXSNALJV-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK3/cyclinE using Histone H1 as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 538.61, ALogP 5.04, HBA 10, HBD 1, PSA 115.38, QED 0.23
Compound (SMILES): CCC(CNC(=O)/N=C(\N)NCCCc1sc(N)nc1C)c1ccccc1
InChIKey: UGRVOYIHHOLSHQ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human histamine H2 receptor expressed in HEK293T cells co-expressing ELucC by beta arrestin2 recruitment assay
Measurement: EC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 388.54, ALogP 2.77, HBA 4, HBD 4, PSA 118.42, QED 0.31
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: LEUXLENUTCCIOY-QEGGNFSNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 917.59, ALogP -0.35, HBA 7, HBD 11, PSA 283.29, QED 0.04
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: UZPBROLABIBYNC-YXOGWZJSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 813.74, ALogP 1.07, HBA 7, HBD 9, PSA 247.41, QED 0.03
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: MGZYKIDOACEPBX-HVWQDESWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 889.58, ALogP 0.52, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): N#Cc1cc(COc2ccc(Cl)cc2Cl)cc(C(=O)O)c1
InChIKey: VTGRCTLDECIRKA-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 50 uM of obeticholic acid by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 322.15, ALogP 4.14, HBA 3, HBD 1, PSA 70.32, QED 0.92
Compound (SMILES): FC(F)c1cncc(-c2ccc3ncc4nnc(C5=CCOCC5)n4c3c2)c1
InChIKey: BSYIKIPUNRLIEZ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in human HT-144 cells assessed as reduction in gammaH2AX phosphorylation incubated for 30 mins by fluorescence assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 379.37, ALogP 4.08, HBA 6, HBD 0, PSA 65.2, QED 0.54
Compound (SMILES): O=C(CCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: QLCSKZVXUOKPBG-UZNBVYRHSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at human glycine receptor subunit alpha-1beta expressed in HEK293 cells assessed as reduction in glycine-induced currents by whole-cell patch-clamp assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 865.09, ALogP 6.2, HBA 8, HBD 2, PSA 123.76, QED 0.2
Compound (SMILES): Oc1ccccc1-c1nc(Cc2ccccc2)no1
InChIKey: YYPDSPUGDQIDOX-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NADPH oxidase 4 by quantitative sandwich enzyme immunoassay technique
Measurement: IC50 = 21.98 nM (pChEMBL 7.659999847412109)
Descriptors: MW 252.27, ALogP 3.03, HBA 4, HBD 1, PSA 59.15, QED 0.78
Compound (SMILES): Cc1cc(C(=O)N2CCC(c3cn([C@H]4CC[C@H](O)CC4)c4nc(NCc5ccccc5)ncc34)CC2)cc(C)n1
InChIKey: RIXYJFUGGXKHPG-MCZWQBSQSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Activity Assay: Activity Against Tyro3 Tyrosine Kinase.
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 538.7, ALogP 5.55, HBA 7, HBD 2, PSA 96.17, QED 0.33
Compound (SMILES): COc1ccc(C2CC(c3cc(F)ccc3F)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: IERDXPUHGSILLC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: Ki = 3.28 nM (pChEMBL 8.479999542236328)
Descriptors: MW 473.5, ALogP 3.99, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): Cn1cnc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c21
InChIKey: UGLQOTZNBCEHHB-GXTWGEPZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: FLIPR Assay (15 minutes): The IC50 (effective concentration) of compounds on the human TRPA1 channel was determined using a FLIPR Tetra instrument. CHO cells expressing TRPA1 were plated into 384-well plates, incubated overnight at 37° C., and loaded with BD calcium indicator dye for 1 hr at 37° C. followed by 15 minutes at room temperature. The assay buffer was Hank's Balanced Salt Solution (HBSS) containing 20 mM HEPES (pH readjusted to 7.4) along with 0.02% BSA.Following dye load and plate cool down, compounds were added to the cells using FLIPR Tetra. Plates were then incubated with compounds for 10 minutes or 90 minutes at room temperature prior to adding agonist. Following this incubation, about an EC80 concentration of cinnamaldehyde (75) was added to active the channels and block of cinnamaldehyde induced calcium influx was measured.The IC50 results were fit with a standard Hill function, keeping the Hill coefficient (n) fixed to 1.5. Fixing the Hill coefficient will generally reduce variability of the IC50 determination. The IC50 results were individually examined to make sure the MIN and MAX points were set correctly prior to validation of the results.
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 412.84, ALogP 2.46, HBA 9, HBD 0, PSA 100.86, QED 0.51
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)NCCCCCCC(=O)NO)cc2)ncc1Cl
InChIKey: RBYNLDMNBXNZMS-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK G1202R mutant (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 589.12, ALogP 4.99, HBA 9, HBD 5, PSA 162.41, QED 0.1
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCCC2CC(C3(C(=O)Nc4ccc(F)cc4)CCC3)CCC21
InChIKey: WNGYCURBOWVNHW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human whole blood assessed as unbound concentration
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 469, ALogP 6.31, HBA 2, HBD 1, PSA 49.41, QED 0.57
Compound (SMILES): Clc1cnc(CNc2ccc3sncc3c2)s1
InChIKey: GFNPFAVLEASBJZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJH7
Assay: Agonist activity at mouse TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 281.79, ALogP 4.02, HBA 5, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: QASMGTDNJHGVJW-NZKHRDNMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 871.78, ALogP 2.66, HBA 6, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): Cc1nn(C)c(C)c1-c1ccc(-c2nnc(N(C)Cc3ccc4nccn4c3)o2)c(F)c1
InChIKey: OSSQCGAASUFADY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLAG-tagged FLT3 (unknown origin) transfected in Cos-7 cells assessed as phosphorylation level incubated for 1 hr by ELISA
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 431.48, ALogP 4.18, HBA 8, HBD 0, PSA 77.28, QED 0.42
Compound (SMILES): COc1cc(OC)c(Cl)c(N2Cc3cnc4[nH]ccc4c3N(C)C2=O)c1
InChIKey: YLUAUDRMSFJFJJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzymatic Assay: The inhibitor potency of the exemplified compounds was measured in an enzyme assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.5 μL was transferred to the wells of a 384-well plate. For FGFR3, a 10 μL volume of FGFR3 enzyme (Millipore) diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated for 5-10 minutes. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The assay was initiated by the addition of a 10 μL solution containing biotinylated EQEDEPEGDYFEWLE peptide substrate (SEQ ID NO: 1) and ATP (final concentrations of 500 nM and 140 μM respectively) in assay buffer to the wells. The plate was incubated at 25° C. for 1 hr. The reactions were ended with the addition of 10 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 30 mM EDTA with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for 1 hr before scanning the wells on a PheraStar plate reader (BMG Labtech).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 372.81, ALogP 3.81, HBA 4, HBD 1, PSA 70.69, QED 0.76
Compound (SMILES): COc1ccc(C2CC(c3cc(F)cc(F)c3)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: WCXZTJJFOZNHMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: IC50 = 4.45 nM (pChEMBL 8.350000381469727)
Descriptors: MW 473.5, ALogP 3.99, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): COc1ccc(C2CC(c3cc(F)ccc3F)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: XFWWVOBRRAOJSE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped-flow assay
Measurement: IC50 = 4.18 nM (pChEMBL 8.380000114440918)
Descriptors: MW 473.5, ALogP 3.99, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): Cn1cc(-c2ccn3c(-c4ccc(-c5cccc(Cl)c5)s4)cnc3c2)cn1
InChIKey: JGDCBWHESDAKNG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.9, ALogP 5.78, HBA 5, HBD 0, PSA 35.12, QED 0.39
Compound (SMILES): CCc1cc(Nc2nc(NCc3ccc(F)cn3)nc3cccc(OC)c23)n[nH]1
InChIKey: PTJBMQVUHYZJLN-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32298
Assay: Inhibition of human GRK4 using casein as substrate in presence of [gamma33P]ATP by radiometric hotspot kinase assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 393.43, ALogP 3.81, HBA 7, HBD 3, PSA 100.64, QED 0.44
Compound (SMILES): CN(C)c1ccc2c(Oc3ccc(NC(=O)NCc4ccc(C(F)(F)F)nc4)cc3)ncnc2c1
InChIKey: ORYMWWSJZRCUSV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of wild-type human partial length PDGFRbeta (V582 to Y1009 residues) expressed in bacterial expression system by Kinomescan method
Measurement: IC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 482.47, ALogP 5.22, HBA 6, HBD 2, PSA 92.27, QED 0.39
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)C2CCN2CCCCCCc2ccccc2-c2cnc1[nH]2
InChIKey: SJFTZOLNFLMULZ-QSAPEBAKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 9829 nM (pChEMBL 5.010000228881836)
Descriptors: MW 464.65, ALogP 5.35, HBA 4, HBD 2, PSA 78.09, QED 0.54
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CSCC2
InChIKey: GLFXFXOZHKJYEL-ONEGZZNKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by manual patch clamp technique
Measurement: IC50 = 19840 nM (pChEMBL 4.699999809265137)
Descriptors: MW 439.54, ALogP 5.83, HBA 7, HBD 1, PSA 94.62, QED 0.5
Compound (SMILES): COc1nc(C2=NOC(C3CC3)C(c3ccc(Cl)cc3)N2)ccc1-n1cnc(C)c1
InChIKey: IOQORVDNYPOZPL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 423.9, ALogP 4.04, HBA 7, HBD 1, PSA 73.56, QED 0.67
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(OC)nc1)[C@H]1CC[C@@H](c2ccnc(OC)c2C(F)F)CC1
InChIKey: VUXXMKIAYMJEHC-RVKKMQEKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 433.5, ALogP 4.91, HBA 5, HBD 1, PSA 73.34, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)[C@H](Cc1c[nH]c3c(Cl)cccc13)N(C=O)CC2
InChIKey: FTUNSSCAXJNFIZ-SFHVURJKSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of recombinant human PDE7A assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 384.86, ALogP 4.14, HBA 3, HBD 1, PSA 54.56, QED 0.67
Compound (SMILES): CN(C)c1nccc(-c2cnn3ncccc23)n1
InChIKey: IFLBFWBMAWIBBZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Binding affinity to wild-type human partial length CLK4 (R135 to K481 residues) expressed in bacterial expression system measured after 1 hr by competitive binding assay
Measurement: Kd = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 240.27, ALogP 1.25, HBA 6, HBD 0, PSA 59.21, QED 0.67
Compound (SMILES): Clc1cccc(-c2n[nH]cc2N2CCNCC2)c1
InChIKey: ZRPDKOIUHULZCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5HT1D receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 262.74, ALogP 2.14, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): CC(C(=O)Nc1ccc(Cl)cc1)N1CCC2C(CCCN2C(=O)OC2CC2)C1
InChIKey: VIBMUELSYKYESW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human whole blood assessed as unbound concentration
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 405.93, ALogP 3.75, HBA 4, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): O=CN1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIKey: JPGUEKOOSRXUSX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity to H4 receptor (unknown origin)
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 503.52, ALogP 7.23, HBA 2, HBD 1, PSA 57.61, QED 0.29
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)C2CCN2CCCCCCOc2ccccc2-c2cnc1[nH]2
InChIKey: IJLNKULSDASGKT-LFQPHHBNSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 5549 nM (pChEMBL 5.260000228881836)
Descriptors: MW 480.65, ALogP 5.19, HBA 5, HBD 2, PSA 87.32, QED 0.53
Compound (SMILES): C=C[C@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: JGZKIGWXPPFMRG-CYSPOEIOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DAPT from human recombinant 5-HT1A receptor expressed in CHO cells measured after 60 to 90 mins by radioligand completion assay relative to control
Measurement: Ki = 71.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 396.49, ALogP 3.6, HBA 5, HBD 1, PSA 63.79, QED 0.36
Compound (SMILES): Cc1c(C2(c3ccc(C(F)(F)F)nc3)CC2)c[nH]c1C(=O)NC(C)c1nc[nH]n1
InChIKey: JUBPRXDFKLPILK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) by UPLC-MS analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 404.4, ALogP 3.43, HBA 4, HBD 3, PSA 99.35, QED 0.61
Compound (SMILES): CC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccc5nn(C)c(C(C)C)c5c4)n3)cc2oc1=O
InChIKey: RVKNONNXSNALJV-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human CDK6/cyclin-D3 using RB protein as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 538.61, ALogP 5.04, HBA 10, HBD 1, PSA 115.38, QED 0.23
Compound (SMILES): CCC(CNC(=O)/N=C(\N)NCCCc1sc(N)nc1C)c1ccccc1
InChIKey: UGRVOYIHHOLSHQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cells co-expressing CRE-Luc incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 388.54, ALogP 2.77, HBA 4, HBD 4, PSA 118.42, QED 0.31
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: LEUXLENUTCCIOY-QEGGNFSNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 917.59, ALogP -0.35, HBA 7, HBD 11, PSA 283.29, QED 0.04
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: UZPBROLABIBYNC-YXOGWZJSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 813.74, ALogP 1.07, HBA 7, HBD 9, PSA 247.41, QED 0.03
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: MGZYKIDOACEPBX-HVWQDESWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 889.58, ALogP 0.52, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCNC(=N)NC(=O)NCCCCNC(=O)CCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: SNNXLQDLWSXFSU-UNHORJANSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [3H]propionyl-pNPY from human neuropeptide Y Y5 receptor in human HEC-1B cells measured after 90 mins by scintillation counting analysis
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 1093.3
Compound (SMILES): FC(F)c1cncc(-c2ccc3ncc4nnc(C5=CCOCC5)n4c3c2)c1
InChIKey: BSYIKIPUNRLIEZ-UHFFFAOYSA-N
Target: Alpha-1-antitrypsin-related protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20848
Assay: Inhibition of ATR in human HT29 cells assessed as reduction in gammaH2AX phosphorylation incubated for 30 mins by fluorescence assay
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 379.37, ALogP 4.08, HBA 6, HBD 0, PSA 65.2, QED 0.54
Compound (SMILES): COc1ccc(C2CC(c3cc(F)ccc3F)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: IERDXPUHGSILLC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped-flow assay
Measurement: Ki = 3.83 nM (pChEMBL 8.420000076293945)
Descriptors: MW 473.5, ALogP 3.99, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): Cn1cnc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c21
InChIKey: UGLQOTZNBCEHHB-GXTWGEPZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: FLIPR Assay (90 minutes): The IC50 (effective concentration) of compounds on the human TRPA1 channel was determined using a FLIPR Tetra instrument. CHO cells expressing TRPA1 were plated into 384-well plates, incubated overnight at 37° C., and loaded with BD calcium indicator dye for 1 hr at 37° C. followed by 90 minutes at room temperature. The assay buffer was Hank's Balanced Salt Solution (HBSS) containing 20 mM HEPES (pH readjusted to 7.4) along with 0.02% BSA.Following dye load and plate cool down, compounds were added to the cells using FLIPR Tetra. Plates were then incubated with compounds for 10 minutes or 90 minutes at room temperature prior to adding agonist. Following this incubation, about an EC80 concentration of cinnamaldehyde (75) was added to active the channels and block of cinnamaldehyde induced calcium influx was measured.The IC50 results were fit with a standard Hill function, keeping the Hill coefficient (n) fixed to 1.5. Fixing the Hill coefficient will generally reduce variability of the IC50 determination. The IC50 results were individually examined to make sure the MIN and MAX points were set correctly prior to validation of the results.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 412.84, ALogP 2.46, HBA 9, HBD 0, PSA 100.86, QED 0.51
Compound (SMILES): Clc1cnc(CNc2ccc3sncc3c2)s1
InChIKey: GFNPFAVLEASBJZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD43
Assay: Agonist activity at human TRPM4 expressed in CHO cells assessed as increase in A23187-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 281.79, ALogP 4.02, HBA 5, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: QASMGTDNJHGVJW-NZKHRDNMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as induction of cAMP level incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 871.78, ALogP 2.66, HBA 6, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): COc1ccc(C2CC(c3cc(F)cc(F)c3)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: WCXZTJJFOZNHMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 4.29 nM (pChEMBL 8.369999885559082)
Descriptors: MW 473.5, ALogP 3.99, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): COc1ccc(C2CC(c3cc(F)ccc3F)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: XFWWVOBRRAOJSE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped-flow assay
Measurement: Ki = 5.95 nM (pChEMBL 8.220000267028809)
Descriptors: MW 473.5, ALogP 3.99, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): CCc1cc(Nc2nc(NCc3ccc(F)cn3)nc3cccc(OC)c23)n[nH]1
InChIKey: PTJBMQVUHYZJLN-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of recombinant full length human GRK5 using casein as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 393.43, ALogP 3.81, HBA 7, HBD 3, PSA 100.64, QED 0.44
Compound (SMILES): CN(C)c1ccc2c(Oc3ccc(NC(=O)NCc4ccc(C(F)(F)F)nc4)cc3)ncnc2c1
InChIKey: ORYMWWSJZRCUSV-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of wild-type human partial length DDR1 (R565 to V876 residues) expressed in bacterial expression system by Kinomescan method
Measurement: IC50 = 59.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 482.47, ALogP 5.22, HBA 6, HBD 2, PSA 92.27, QED 0.39
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)C2CCN2CCCCCCc2ccccc2-c2cnc1[nH]2
InChIKey: SJFTZOLNFLMULZ-QSAPEBAKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 17460 nM (pChEMBL 4.760000228881836)
Descriptors: MW 464.65, ALogP 5.35, HBA 4, HBD 2, PSA 78.09, QED 0.54
Compound (SMILES): COc1nc(C2=NOC(C3CC3)C(c3ccc(Cl)cc3)N2)ccc1-n1cnc(C)c1
InChIKey: IOQORVDNYPOZPL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction in notch cleavage
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.9, ALogP 4.04, HBA 7, HBD 1, PSA 73.56, QED 0.67
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(OC)nc1)[C@H]1CC[C@@H](c2ccnc(OC)c2C(F)F)CC1
InChIKey: VUXXMKIAYMJEHC-RVKKMQEKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG (unknown origin)
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 433.5, ALogP 4.91, HBA 5, HBD 1, PSA 73.34, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)[C@H](Cc1c[nH]c3c(Cl)cccc13)N(C=O)CC2
InChIKey: FTUNSSCAXJNFIZ-SFHVURJKSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of recombinant human PDE8A assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 384.86, ALogP 4.14, HBA 3, HBD 1, PSA 54.56, QED 0.67
Compound (SMILES): CN(C)c1nccc(-c2cnn3ncccc23)n1
InChIKey: IFLBFWBMAWIBBZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Binding affinity to wild-type human full length CLK1 (M1 to I484 residues) expressed in bacterial expression system measured after 1 hr by competitive binding assay
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 240.27, ALogP 1.25, HBA 6, HBD 0, PSA 59.21, QED 0.67
Compound (SMILES): Clc1cccc(-c2n[nH]cc2N2CCNCC2)c1
InChIKey: ZRPDKOIUHULZCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity to 5HT1E receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 262.74, ALogP 2.14, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)C2CCN2CCCCCCOc2ccccc2-c2cnc1[nH]2
InChIKey: IJLNKULSDASGKT-LFQPHHBNSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 8419 nM (pChEMBL 5.079999923706055)
Descriptors: MW 480.65, ALogP 5.19, HBA 5, HBD 2, PSA 87.32, QED 0.53
Compound (SMILES): C=C[C@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: JGZKIGWXPPFMRG-CYSPOEIOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to DOP (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 396.49, ALogP 3.6, HBA 5, HBD 1, PSA 63.79, QED 0.36
Compound (SMILES): Cc1c(C2(c3ccc(C(F)(F)F)nc3)CC2)c[nH]c1C(=O)NC(C)c1nc[nH]n1
InChIKey: JUBPRXDFKLPILK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) by UPLC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.4, ALogP 3.43, HBA 4, HBD 3, PSA 99.35, QED 0.61
Compound (SMILES): CC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccc5nn(C)c(C(C)C)c5c4)n3)cc2oc1=O
InChIKey: RVKNONNXSNALJV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human CDK7/cyclin-H using MBP as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 78.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 538.61, ALogP 5.04, HBA 10, HBD 1, PSA 115.38, QED 0.23
Compound (SMILES): CCC(CNC(=O)/N=C(\N)NCCCc1sc(N)nc1C)c1ccccc1
InChIKey: UGRVOYIHHOLSHQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293T cells co-expressing CRE-Luc incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 388.54, ALogP 2.77, HBA 4, HBD 4, PSA 118.42, QED 0.31
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: LEUXLENUTCCIOY-QEGGNFSNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as induction of cAMP level incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 917.59, ALogP -0.35, HBA 7, HBD 11, PSA 283.29, QED 0.04
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: UZPBROLABIBYNC-YXOGWZJSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as induction of cAMP level incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 813.74, ALogP 1.07, HBA 7, HBD 9, PSA 247.41, QED 0.03
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: MGZYKIDOACEPBX-HVWQDESWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as induction of cAMP level incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 889.58, ALogP 0.52, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCNC(=N)NC(=O)NCCCCNC(=O)CCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: SNNXLQDLWSXFSU-UNHORJANSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [3H]propionyl-pNPY from human neuropeptide Y Y5 receptor in human HEC-1B cells measured after 90 mins by scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1093.3
Compound (SMILES): COc1ccc(C2CC(c3cc(F)ccc3F)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: IERDXPUHGSILLC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by stopped-flow assay
Measurement: Ki = 5.09 nM (pChEMBL 8.289999961853027)
Descriptors: MW 473.5, ALogP 3.99, HBA 6, HBD 1, PSA 94.22, QED 0.58