lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WXRGFPHDRFQODR-ICLZECGLSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Binding affinity to recombinant N-terminal DOT1L (1 to 420 residues) (unknown origin) expressed in Escherichia coli (DE3) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 539.68, ALogP 2.85, HBA 9, HBD 5, PSA 150.79, QED 0.26
Compound (SMILES): O=C1COc2c(CCNCCN(C(=O)CCNCCc3ccc(Cl)c(Cl)c3)C3CCCCC3)ccc(O)c2N1
InChIKey: LIBVHXXKHSODII-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of SMYD3 (unknown origin) using p53 (361 to 380 residues) and [3H]-SAM as substrate incubated for 90 mins by SPA assay
Measurement: IC50 > 83.3 nM (pChEMBL 7.078999996185303)
Descriptors: MW 577.55, ALogP 4.55, HBA 6, HBD 4, PSA 102.93, QED 0.21
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1Cl
InChIKey: YEVOZZZLKJKCCD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human LRRK2 using [RLGRDKYKTLRQIRQ] peptide substrate by [Gamma33P]-ATP assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 377.83, ALogP 2.4, HBA 7, HBD 2, PSA 88.61, QED 0.83
Compound (SMILES): Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1
InChIKey: DGPGXHRHNRYVDH-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of CYP2E1 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.42, ALogP 3.04, HBA 5, HBD 0, PSA 39.52, QED 0.72
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human His-thioredoxin-tagged HDAC8 mL1/mL6/L179I mutant expressed in Escherichia coli BL21 (DE3) cells using Fluor de Lys (R)-HDAC8 as substrate by fluorometric method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): CC(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
InChIKey: QMHRLXNEGYTSRV-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Human platelet swelling inhibition (hPSA) assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 356.35, ALogP 2.05, HBA 3, HBD 3, PSA 99.28, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)c2nc3ccc(O)cc3s2)cc1O
InChIKey: PJRMJIREEYPPSW-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta 17beta-HSD1 cytosolic fraction using unlabelled and [2,4,6,7-3H]estrone as substrate after 10 mins by HPLC analysis in presence of NADH
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 285.32, ALogP 3.25, HBA 5, HBD 2, PSA 70.42, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: NCMQVOQOKBIHPA-MHRDGXECSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activation of FLAG-tagged human ghrelin receptor Phe119:Val mutant expressed in COS 7 cells using [2-3H]myo-inositol by inositol triphosphate turnover assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 902.15, ALogP 3.81, HBA 8, HBD 9, PSA 256.42, QED 0.04
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC(C3CCCC3)C3CCCC3)nc(Cl)nc21
InChIKey: ABFIZLKSVSXUKS-MFVLPEOLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to DOR (unknown origin) assessed as inhibition constant
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 431.97, ALogP 3.55, HBA 7, HBD 3, PSA 96.09, QED 0.63
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21
InChIKey: SIXVRXARNAVBTC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of YES1
Measurement: IC50 = 3195 nM (pChEMBL 5.5)
Descriptors: MW 451.45, ALogP 4.37, HBA 5, HBD 1, PSA 77.04, QED 0.5
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MTLMDZJUGDUTCP-PTGPVQHPSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Competitive inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472)-nucleosome complex by isothermal titration calorimetric assay in presence of 2.5 uM of SAH
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 540.67, ALogP 2.25, HBA 10, HBD 5, PSA 163.68, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JFZCLMZUABKABL-GVCDGELBSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [125I]YVP from human NPFFR1 expressed in CHO cells by gamma-counter method
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 969.16, ALogP -3.45, HBA 12, HBD 12, PSA 403.31, QED 0.02
Compound (SMILES): N=C(N)N/N=C/c1ccc(-c2ccc(Br)cc2C(F)(F)F)o1
InChIKey: YHJDDQZWQGAPGR-CGOBSMCZSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at human NPFF2 receptor expressed in COS1 cells assessed as [3H]inositol phosphate accumulation after 2 hrs by liquid scintillation counting
Measurement: EC50 = 1661 nM (pChEMBL 5.78000020980835)
Descriptors: MW 375.15, ALogP 3.54, HBA 3, HBD 3, PSA 87.4, QED 0.44
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WXRGFPHDRFQODR-ICLZECGLSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of recombinant N-terminal DOT1L (1 to 420 residues) (unknown origin) expressed in Escherichia coli (DE3) using [3H]-SAM as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by Topcount reader analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 539.68, ALogP 2.85, HBA 9, HBD 5, PSA 150.79, QED 0.26
Compound (SMILES): O=C1COc2c(CCNCCN(C(=O)CCNCCc3ccc(Cl)c(Cl)c3)C3CCCCC3)ccc(O)c2N1
InChIKey: LIBVHXXKHSODII-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of FLAG-tagged SMYD2 (unknown origin) expressed in human U2OS cells mediated intracellular p53 methylation incubated for 24 hrs using p53 as substrate by immunofluorescence analysis
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 577.55, ALogP 4.55, HBA 6, HBD 4, PSA 102.93, QED 0.21
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1Cl
InChIKey: YEVOZZZLKJKCCD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant using [RLGRDKYKTLRQIRQ] peptide substrate by [Gamma33P]-ATP assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 377.83, ALogP 2.4, HBA 7, HBD 2, PSA 88.61, QED 0.83
Compound (SMILES): Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1
InChIKey: DGPGXHRHNRYVDH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.42, ALogP 3.04, HBA 5, HBD 0, PSA 39.52, QED 0.72
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 30 mins using fluorogenic substrate by fluorimetric assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): CC(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
InChIKey: QMHRLXNEGYTSRV-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY0
Assay: pHi change assay with SLC9A2
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 356.35, ALogP 2.05, HBA 3, HBD 3, PSA 99.28, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: NCMQVOQOKBIHPA-MHRDGXECSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activation of FLAG-tagged human ghrelin receptor Phe119:His mutant expressed in COS 7 cells using [2-3H]myo-inositol by inositol triphosphate turnover assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 902.15, ALogP 3.81, HBA 8, HBD 9, PSA 256.42, QED 0.04
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC(C3CCCC3)C3CCCC3)nc(Cl)nc21
InChIKey: ABFIZLKSVSXUKS-MFVLPEOLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to KOR (unknown origin) assessed as inhibition constant
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 431.97, ALogP 3.55, HBA 7, HBD 3, PSA 96.09, QED 0.63
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21
InChIKey: SIXVRXARNAVBTC-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB
Measurement: IC50 = 2962 nM (pChEMBL 5.53000020980835)
Descriptors: MW 451.45, ALogP 4.37, HBA 5, HBD 1, PSA 77.04, QED 0.5
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MTLMDZJUGDUTCP-PTGPVQHPSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Competitive inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472)-nucleosome complex by isothermal titration calorimetric assay in presence of 1 uM of SAH
Measurement: Kd = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 540.67, ALogP 2.25, HBA 10, HBD 5, PSA 163.68, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JFZCLMZUABKABL-GVCDGELBSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [125I]EYF from human NPFFR2 expressed in CHO cells by gamma-counter method
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 969.16, ALogP -3.45, HBA 12, HBD 12, PSA 403.31, QED 0.02
Compound (SMILES): N=C(N)N/N=C/c1ccc(-c2ccc(Br)cc2C(F)(F)F)o1
InChIKey: YHJDDQZWQGAPGR-CGOBSMCZSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Agonist activity at human NPFF1 receptor expressed in COS1 cells assessed as [3H]inositol phosphate accumulation after 2 hrs by liquid scintillation counting
Measurement: EC50 = 5624 nM (pChEMBL 5.25)
Descriptors: MW 375.15, ALogP 3.54, HBA 3, HBD 3, PSA 87.4, QED 0.44
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WXRGFPHDRFQODR-ICLZECGLSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of human PRMT5
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 539.68, ALogP 2.85, HBA 9, HBD 5, PSA 150.79, QED 0.26
Compound (SMILES): O=C1COc2c(CCNCCN(C(=O)CCNCCc3ccc(Cl)c(Cl)c3)C3CCCCC3)ccc(O)c2N1
InChIKey: LIBVHXXKHSODII-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of human SMYD2 by western blot assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 577.55, ALogP 4.55, HBA 6, HBD 4, PSA 102.93, QED 0.21
Compound (SMILES): Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1
InChIKey: DGPGXHRHNRYVDH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.42, ALogP 3.04, HBA 5, HBD 0, PSA 39.52, QED 0.72
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 after 30 mins using fluorogenic substrate by fluorimetric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): CC(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
InChIKey: QMHRLXNEGYTSRV-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: pHi change assay with SLC9A3
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 356.35, ALogP 2.05, HBA 3, HBD 3, PSA 99.28, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: NCMQVOQOKBIHPA-MHRDGXECSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at FLAG-tagged human ghrelin receptor Phe119:Ser mutant expressed in COS 7 cells using [2-3H]myo-inositol by inositol triphosphate turnover assay
Measurement: EC50 = 237.6 nM (pChEMBL 6.619999885559082)
Descriptors: MW 902.15, ALogP 3.81, HBA 8, HBD 9, PSA 256.42, QED 0.04
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC(C3CCCC3)C3CCCC3)nc(Cl)nc21
InChIKey: ABFIZLKSVSXUKS-MFVLPEOLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to MOR (unknown origin) assessed as inhibition constant
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 431.97, ALogP 3.55, HBA 7, HBD 3, PSA 96.09, QED 0.63
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21
InChIKey: SIXVRXARNAVBTC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL
Measurement: IC50 = 2705 nM (pChEMBL 5.570000171661377)
Descriptors: MW 451.45, ALogP 4.37, HBA 5, HBD 1, PSA 77.04, QED 0.5
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MTLMDZJUGDUTCP-PTGPVQHPSA-N
Target: Histone-lysine N-methyltransferase SUV39H1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43463
Assay: Inhibition of SUV39H1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 540.67, ALogP 2.25, HBA 10, HBD 5, PSA 163.68, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JFZCLMZUABKABL-GVCDGELBSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [125I]-1DMeNPFF from recombinant human NPFF1 receptor expressed in CHO cells by TopCount scintillation counting method
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 969.16, ALogP -3.45, HBA 12, HBD 12, PSA 403.31, QED 0.02
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WXRGFPHDRFQODR-ICLZECGLSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Binding affinity to recombinant N-terminal DOT1L (1 to 420 residues) (unknown origin) expressed in Escherichia coli (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 0.253 nM (pChEMBL 9.600000381469727)
Descriptors: MW 539.68, ALogP 2.85, HBA 9, HBD 5, PSA 150.79, QED 0.26
Compound (SMILES): Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1
InChIKey: DGPGXHRHNRYVDH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.42, ALogP 3.04, HBA 5, HBD 0, PSA 39.52, QED 0.72
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of tubastatin-Alexa647-tracer binding to recombinant GST-tagged HDAC10 (unknown origin) measured after 1 hr by TR-FRET assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): CC(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
InChIKey: QMHRLXNEGYTSRV-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Rat platelet swelling inhibition (rPSA) assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 356.35, ALogP 2.05, HBA 3, HBD 3, PSA 99.28, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: NCMQVOQOKBIHPA-MHRDGXECSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at FLAG-tagged human ghrelin receptor expressed in COS 7 cells using [2-3H]myo-inositol by inositol triphosphate turnover assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 902.15, ALogP 3.81, HBA 8, HBD 9, PSA 256.42, QED 0.04
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21
InChIKey: SIXVRXARNAVBTC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA
Measurement: IC50 = 1756 nM (pChEMBL 5.75)
Descriptors: MW 451.45, ALogP 4.37, HBA 5, HBD 1, PSA 77.04, QED 0.5
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MTLMDZJUGDUTCP-PTGPVQHPSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 540.67, ALogP 2.25, HBA 10, HBD 5, PSA 163.68, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JFZCLMZUABKABL-GVCDGELBSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [125I]-1DMeNPFF from recombinant human NPFF2 receptor expressed in CHO cells by TopCount scintillation counting method
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 969.16, ALogP -3.45, HBA 12, HBD 12, PSA 403.31, QED 0.02
Compound (SMILES): Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1
InChIKey: DGPGXHRHNRYVDH-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.42, ALogP 3.04, HBA 5, HBD 0, PSA 39.52, QED 0.72
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of dye-labeled tracer binding to HDAC10 (unknown origin) transfected in human HeLa cells measured after 2 hrs by nano-luciferase reporter gene-based BRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): CC(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
InChIKey: QMHRLXNEGYTSRV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: GPCRScan assay: inhibition of 5-HT2A
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 356.35, ALogP 2.05, HBA 3, HBD 3, PSA 99.28, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: NCMQVOQOKBIHPA-MHRDGXECSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-His-ghrelin from human ghrelin receptor expressed in COS7 cells incubated for 75 mins by scintillation counting based assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 902.15, ALogP 3.81, HBA 8, HBD 9, PSA 256.42, QED 0.04
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21
InChIKey: SIXVRXARNAVBTC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of MLK1
Measurement: IC50 = 1578 nM (pChEMBL 5.800000190734863)
Descriptors: MW 451.45, ALogP 4.37, HBA 5, HBD 1, PSA 77.04, QED 0.5
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MTLMDZJUGDUTCP-PTGPVQHPSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 540.67, ALogP 2.25, HBA 10, HBD 5, PSA 163.68, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JFZCLMZUABKABL-GVCDGELBSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Agonist activity at human NPFF1R expressed in HEK293 cells by dynamic mass redistribution assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 969.16, ALogP -3.45, HBA 12, HBD 12, PSA 403.31, QED 0.02
Compound (SMILES): Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1
InChIKey: DGPGXHRHNRYVDH-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.42, ALogP 3.04, HBA 5, HBD 0, PSA 39.52, QED 0.72
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length C-terminal FLAG-fused/His-tagged human HDAC1 expressed in baculovirus infected Sf9 insect cells measured after 40 mins by HDAC-Glo1/2 luminescent assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: NCMQVOQOKBIHPA-MHRDGXECSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-His9 ghrelin from SNAP-tagged human GHSR expressed in HEK293T cells after 3 hrs by HTRF assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 902.15, ALogP 3.81, HBA 8, HBD 9, PSA 256.42, QED 0.04
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21
InChIKey: SIXVRXARNAVBTC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: Inhibition of MAP4K5
Measurement: IC50 = 1569 nM (pChEMBL 5.800000190734863)
Descriptors: MW 451.45, ALogP 4.37, HBA 5, HBD 1, PSA 77.04, QED 0.5
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MTLMDZJUGDUTCP-PTGPVQHPSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 540.67, ALogP 2.25, HBA 10, HBD 5, PSA 163.68, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JFZCLMZUABKABL-GVCDGELBSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Agonist activity at human NPFF1 receptor expressed in HEK293 cells assessed as reduction in forskolin- stimulated cAMP level
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 969.16, ALogP -3.45, HBA 12, HBD 12, PSA 403.31, QED 0.02
Compound (SMILES): Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1
InChIKey: DGPGXHRHNRYVDH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.42, ALogP 3.04, HBA 5, HBD 0, PSA 39.52, QED 0.72
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected insect cells measured after 40 mins by HDAC-Glo1/2 luminescent assay
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): CC(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
InChIKey: QMHRLXNEGYTSRV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: GPCRScan assay: inhibition of DAT
Measurement: Ki = 1523 nM (pChEMBL 5.820000171661377)
Descriptors: MW 356.35, ALogP 2.05, HBA 3, HBD 3, PSA 99.28, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: NCMQVOQOKBIHPA-MHRDGXECSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at SNAP-tagged human GHSR expressed in HEK293T cells assessed as reduction in inositol phosphate production after 30 mins by HTRF assay
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 902.15, ALogP 3.81, HBA 8, HBD 9, PSA 256.42, QED 0.04
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21
InChIKey: SIXVRXARNAVBTC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51957
Assay: Inhibition of NEK4
Measurement: IC50 = 1402 nM (pChEMBL 5.849999904632568)
Descriptors: MW 451.45, ALogP 4.37, HBA 5, HBD 1, PSA 77.04, QED 0.5
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MTLMDZJUGDUTCP-PTGPVQHPSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Binding affinity at human recombinant DOT1L catalytic domain amino acid (1 to 472) by isothermal titration calorimetric assay
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 540.67, ALogP 2.25, HBA 10, HBD 5, PSA 163.68, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JFZCLMZUABKABL-GVCDGELBSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from human NPFF1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 3.66 nM (pChEMBL 8.4399995803833)
Descriptors: MW 969.16, ALogP -3.45, HBA 12, HBD 12, PSA 403.31, QED 0.02
Compound (SMILES): Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1
InChIKey: DGPGXHRHNRYVDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 337.42, ALogP 3.04, HBA 5, HBD 0, PSA 39.52, QED 0.72
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expressed in baculovirus infected insect cells measured after 40 mins by HDAC-Glo1/2 luminescent assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): CC(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
InChIKey: QMHRLXNEGYTSRV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: GPCRScan assay: inhibition of DAT
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 356.35, ALogP 2.05, HBA 3, HBD 3, PSA 99.28, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: NCMQVOQOKBIHPA-MHRDGXECSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at SNAP-tagged human GHSR expressed in HEK293 cells assessed as inhibition of ghrelin-induced IP1 response measured after 30 mins by HTRF assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 902.15, ALogP 3.81, HBA 8, HBD 9, PSA 256.42, QED 0.04
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21
InChIKey: SIXVRXARNAVBTC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 451.45, ALogP 4.37, HBA 5, HBD 1, PSA 77.04, QED 0.5
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MTLMDZJUGDUTCP-PTGPVQHPSA-N
Target: Histone-lysine N-methyltransferase SUV39H1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43463
Assay: Inhibition of SUV39H1 (unknown origin)
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 540.67, ALogP 2.25, HBA 10, HBD 5, PSA 163.68, QED 0.26
Compound (SMILES): Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1
InChIKey: DGPGXHRHNRYVDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 337.42, ALogP 3.04, HBA 5, HBD 0, PSA 39.52, QED 0.72
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged and N-terminal GST-tagged full length human HDAC3 expressed in baculovirus expression system co-expressed with human NCOR2 using FAM-RHKK(Ac)-NH2 substrate incubated for 3 hrs by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): CC(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
InChIKey: QMHRLXNEGYTSRV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: GPCRScan assay: inhibition of Alpha1D
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 356.35, ALogP 2.05, HBA 3, HBD 3, PSA 99.28, QED 0.56
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21
InChIKey: SIXVRXARNAVBTC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET
Measurement: IC50 = 1215 nM (pChEMBL 5.920000076293945)
Descriptors: MW 451.45, ALogP 4.37, HBA 5, HBD 1, PSA 77.04, QED 0.5
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MTLMDZJUGDUTCP-PTGPVQHPSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L (catalytic domain 1 to 472) using [3H]-SAM by scintillation containing
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 540.67, ALogP 2.25, HBA 10, HBD 5, PSA 163.68, QED 0.26
Compound (SMILES): Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1
InChIKey: DGPGXHRHNRYVDH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG transfected in HEK293 cell membranes by whole cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.42, ALogP 3.04, HBA 5, HBD 0, PSA 39.52, QED 0.72
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged full length human HDAC6 expressed in baculovirus expression system using FAM-RHKK(Ac)-NH2 substrate incubated for 5 hrs by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21
InChIKey: SIXVRXARNAVBTC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of MLK3
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 451.45, ALogP 4.37, HBA 5, HBD 1, PSA 77.04, QED 0.5
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MTLMDZJUGDUTCP-PTGPVQHPSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin)
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 540.67, ALogP 2.25, HBA 10, HBD 5, PSA 163.68, QED 0.26
Compound (SMILES): Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1
InChIKey: DGPGXHRHNRYVDH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 337.42, ALogP 3.04, HBA 5, HBD 0, PSA 39.52, QED 0.72
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of N-terminal His-tagged full length human HDAC8 expressed in baculovirus expression system using FAM-RHKK(TF-Ac)-NH2 substrate incubated for 3 hrs by EMSA method
Measurement: IC50 = 4.03 nM (pChEMBL 8.390000343322754)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): CC(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
InChIKey: QMHRLXNEGYTSRV-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Affinity Phenotypic Cellular interaction (Human platelet swelling inhibition (hPSA) assay) EUB0000295b SLC9A1
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 356.35, ALogP 2.05, HBA 3, HBD 3, PSA 99.28, QED 0.56
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21
InChIKey: SIXVRXARNAVBTC-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC
Measurement: IC50 = 1115 nM (pChEMBL 5.949999809265137)
Descriptors: MW 451.45, ALogP 4.37, HBA 5, HBD 1, PSA 77.04, QED 0.5
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MTLMDZJUGDUTCP-PTGPVQHPSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin)
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 540.67, ALogP 2.25, HBA 10, HBD 5, PSA 163.68, QED 0.26
Compound (SMILES): Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1
InChIKey: DGPGXHRHNRYVDH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 337.42, ALogP 3.04, HBA 5, HBD 0, PSA 39.52, QED 0.72
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of N-terminal His-tagged full length human HDAC11 expressed in baculovirus expression system using FAM-RHKK(TF-Ac)-NH2 substrate incubated for 17 hrs by EMSA method
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): CC(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
InChIKey: QMHRLXNEGYTSRV-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Affinity Biochemical interaction (pHi change assay) EUB0000295b SLC9A1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 356.35, ALogP 2.05, HBA 3, HBD 3, PSA 99.28, QED 0.56
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21
InChIKey: SIXVRXARNAVBTC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of IKBKE
Measurement: IC50 = 1064 nM (pChEMBL 5.96999979019165)
Descriptors: MW 451.45, ALogP 4.37, HBA 5, HBD 1, PSA 77.04, QED 0.5
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MTLMDZJUGDUTCP-PTGPVQHPSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of recombinant human His6-SUMO tagged DOT1L (1 to 416 residues) expressed in Escherichia coli BL21(DE3) using oligonucleosome as substrate measured after 30 mins in presence of SAM by AlphaLISA assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 540.67, ALogP 2.25, HBA 10, HBD 5, PSA 163.68, QED 0.26
Compound (SMILES): Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1
InChIKey: DGPGXHRHNRYVDH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from sigma-1 receptor in human Jurkat cell membrane incubated for 2 hr by liquid scintillation counting method
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 337.42, ALogP 3.04, HBA 5, HBD 0, PSA 39.52, QED 0.72
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Binding affinity to His-tagged recombinant human HDAC8 by SPR assay
Measurement: Kd = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): CC(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
InChIKey: QMHRLXNEGYTSRV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000295b SLC6A3
Measurement: Ki = 1523 nM (pChEMBL 5.820000171661377)
Descriptors: MW 356.35, ALogP 2.05, HBA 3, HBD 3, PSA 99.28, QED 0.56
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21
InChIKey: SIXVRXARNAVBTC-UHFFFAOYSA-N
Target: Myosin light chain kinase 2, skeletal/cardiac muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1R3
Assay: Inhibition of MLCK2
Measurement: IC50 = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 451.45, ALogP 4.37, HBA 5, HBD 1, PSA 77.04, QED 0.5
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MTLMDZJUGDUTCP-PTGPVQHPSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of recombinant human N-terminal GST-tagged DOT1L (2 to 416 residues) expressed in Escherichia coli assessed as reduction in histone H3 lysine-N-methyltransferase activity using nucleosomes after 3 hrs in presence of SAM by AlphLisa assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 540.67, ALogP 2.25, HBA 10, HBD 5, PSA 163.68, QED 0.26
Compound (SMILES): Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1
InChIKey: DGPGXHRHNRYVDH-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from sigma-2 receptor in human Jurkat cell membrane incubated for 1 hr by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 337.42, ALogP 3.04, HBA 5, HBD 0, PSA 39.52, QED 0.72
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Binding affinity to human HDAC8 pre-incubated for 10 mins before FITC-M344 addition and measured after 10 mins by fluorescence polarization assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21
InChIKey: SIXVRXARNAVBTC-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 451.45, ALogP 4.37, HBA 5, HBD 1, PSA 77.04, QED 0.5
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MTLMDZJUGDUTCP-PTGPVQHPSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of DNMT1 (unknown origin)
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 540.67, ALogP 2.25, HBA 10, HBD 5, PSA 163.68, QED 0.26
Compound (SMILES): Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1
InChIKey: DGPGXHRHNRYVDH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain membrane sigma 1 receptor assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 337.42, ALogP 3.04, HBA 5, HBD 0, PSA 39.52, QED 0.72
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG and His-tagged full length human HDAC1 expressed in baculovirus expression system using FAM-TSRHK(Ac)KL-NH2 substrate incubated for 17 hrs by EMSA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21
InChIKey: SIXVRXARNAVBTC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of c-MER
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 451.45, ALogP 4.37, HBA 5, HBD 1, PSA 77.04, QED 0.5
Compound (SMILES): Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1
InChIKey: DGPGXHRHNRYVDH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Displacement of [3H]ifenprodil from GluN2B in mouse LTK cells assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki > 58 nM (pChEMBL 7.236999988555908)
Descriptors: MW 337.42, ALogP 3.04, HBA 5, HBD 0, PSA 39.52, QED 0.72
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal FLAG-tagged full length human HDAC2 expressed in baculovirus expression system using FAM-TSRHK(Ac)KL-NH2 substrate incubated for 17 hrs by EMSA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21
InChIKey: SIXVRXARNAVBTC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02779
Assay: Inhibition of MLK2
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 451.45, ALogP 4.37, HBA 5, HBD 1, PSA 77.04, QED 0.5
Compound (SMILES): Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1
InChIKey: DGPGXHRHNRYVDH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin Hartley guinea pig membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 337.42, ALogP 3.04, HBA 5, HBD 0, PSA 39.52, QED 0.72
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of C-terminal GST-tagged human HDAC4 (101 to 1084 resides) expressed in baculovirus expression system using FAM-RHKK(TF-Ac)-NH2 substrate incubated for 1.5 hrs by EMSA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21
InChIKey: SIXVRXARNAVBTC-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 451.45, ALogP 4.37, HBA 5, HBD 1, PSA 77.04, QED 0.5
Compound (SMILES): Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1
InChIKey: DGPGXHRHNRYVDH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.42, ALogP 3.04, HBA 5, HBD 0, PSA 39.52, QED 0.72
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of N-terminal GST-tagged full length human HDAC5 expressed in baculovirus expression system using FAM-RHKK(TF-Ac)-NH2 substrate incubated for 2 hrs by EMSA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21
InChIKey: SIXVRXARNAVBTC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 451.45, ALogP 4.37, HBA 5, HBD 1, PSA 77.04, QED 0.5
Compound (SMILES): Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1
InChIKey: DGPGXHRHNRYVDH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.42, ALogP 3.04, HBA 5, HBD 0, PSA 39.52, QED 0.72