lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O
InChIKey: JKRMLYVVJPGAFG-RUZYHRDJSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 571.52, ALogP -2.33, HBA 8, HBD 7, PSA 237.69, QED 0.12
Compound (SMILES): CC(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O
InChIKey: OUZKGDVFUKUREZ-RUZYHRDJSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: Binding affinity to BRCA1 by isothermal titration calorimetric assay
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 572.51, ALogP -1.73, HBA 8, HBD 7, PSA 231.9, QED 0.13
Compound (SMILES): CC(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: IZSRGVDFKUWJHP-MUGJNUQGSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 570.54, ALogP -0.46, HBA 7, HBD 6, PSA 211.67, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC(Cn3ccnc3)C2)cc1C(C)(C)C
InChIKey: CQMOELKVCJWMFD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate measured at anoxic conditions by fluorescence analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 391.54, ALogP 3.29, HBA 5, HBD 0, PSA 64.43, QED 0.78
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: AJLLTXOUJGYGAA-NQQHDEILSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 726.26, ALogP -4.56, HBA 20, HBD 11, PSA 390.05, QED 0.09
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: AJLLTXOUJGYGAA-NYYOCOOHSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 726.26, ALogP -4.56, HBA 20, HBD 11, PSA 390.05, QED 0.09
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: RNFGZTCOJKAIRF-OCIMBMBZSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 696.23, ALogP -3.92, HBA 19, HBD 10, PSA 369.82, QED 0.09
Compound (SMILES): [N-]=[N+]=N[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIKey: JKLOYZCVXRYXFE-XVFCMESISA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 509.15, ALogP -1.18, HBA 12, HBD 6, PSA 292.9, QED 0.1
Compound (SMILES): CC(=O)N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: SMSKYAZAKPGTPK-CFRASDGPSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 767.31, ALogP -4.42, HBA 20, HBD 11, PSA 398.92, QED 0.08
Compound (SMILES): CCO/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: NXRKGUXDYPFZFP-PEBGCTIMSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 527.21, ALogP -2.01, HBA 13, HBD 7, PSA 268.89, QED 0.13
Compound (SMILES): CC(C)(C)O/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: UJSOQUAGCZVHGO-QCNRFFRDSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 555.26, ALogP -1.23, HBA 13, HBD 7, PSA 268.89, QED 0.14
Compound (SMILES): O=c1[nH]/c(=N\OCc2ccccc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: BQIJGMRNEJCCQG-NMFUWQPSSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 589.28, ALogP -0.83, HBA 13, HBD 7, PSA 268.89, QED 0.12
Compound (SMILES): O=c1[nH]/c(=N\OCCc2ccccc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: WREOTYWODABZMH-DTZQCDIJSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 603.31, ALogP -0.79, HBA 13, HBD 7, PSA 268.89, QED 0.09
Compound (SMILES): O=c1[nH]/c(=N\OCCCc2ccccc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: FAYLMQPZASAIOS-MWQQHZPXSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 617.33, ALogP -0.4, HBA 13, HBD 7, PSA 268.89, QED 0.09
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)Oc3cccc(Cl)c3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: LPAWZUURDSLIOX-FMKGYKFTSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 674.66, ALogP 0.36, HBA 15, HBD 7, PSA 299.9, QED 0.15
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)Oc3cccc([N+](=O)[O-])c3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: YQIPYVWBJKTEKU-FMKGYKFTSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 685.21, ALogP -0.39, HBA 17, HBD 7, PSA 343.04, QED 0.08
Compound (SMILES): O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: NLYVASMWOWKGJP-LXQIFKJMSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 740.24, ALogP -4.47, HBA 20, HBD 11, PSA 407.12, QED 0.08
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](F)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: IDFAEUCMIWFSPP-SAINOKEESA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 728.25, ALogP -3.58, HBA 19, HBD 10, PSA 369.82, QED 0.09
Compound (SMILES): CCN1CCN(Cc2ccc3c(ccn3S(=O)(=O)c3ccccc3Br)c2)CC1
InChIKey: LKWNMPNQULFQLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of human 5HT7 receptor expressed in CHO cells after 5 hrs by luciferase reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.41, ALogP 3.78, HBA 5, HBD 0, PSA 45.55, QED 0.58
Compound (SMILES): CCOC(=O)c1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1
InChIKey: SSJOQOKZSLILFZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 85.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 487.54, ALogP 5.04, HBA 8, HBD 1, PSA 91.16, QED 0.37
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCCCC34CCCN3C(=O)N(CCCCN3CCN(c5cccc6ccccc56)CC3)C4=O)cccc12
InChIKey: HNDPSBWXLXUVKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor expressed in CHO cells after 10 mins by confocal microscopy
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 710.95, ALogP 5.91, HBA 7, HBD 1, PSA 96.51, QED 0.13
Compound (SMILES): C[C@@H](c1cccc(OC(=O)N(C)[C@@H](C)Cc2ccccc2)c1)N(C)C.Cl
InChIKey: AWAZKCCRSSRICT-QJHJCNPRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 30 mins before DTNB substrate addition by spectrophotometric assay based Ellman's method
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 340.47, ALogP 4.37, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): C[C@H](Cc1ccccc1)NC(=O)Oc1cccc([C@H](C)N(C)C)c1.Cl
InChIKey: NYCWANXMIHRYBR-RCPFAERMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 30 mins before DTNB substrate addition by spectrophotometric assay based Ellman's method
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 326.44, ALogP 4.03, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): C[C@@H](Cc1ccccc1)NC(=O)Oc1cccc([C@H](C)N(C)C)c1.Cl
InChIKey: NYCWANXMIHRYBR-MOGJOVFKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 30 mins before DTNB substrate addition by spectrophotometric assay based Ellman's method
Measurement: IC50 = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 326.44, ALogP 4.03, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): C[C@H](Cc1ccccc1)N(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1.Cl
InChIKey: AWAZKCCRSSRICT-PPPUBMIESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 30 mins before DTNB substrate addition by spectrophotometric assay based Ellman's method
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 340.47, ALogP 4.37, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): C#CCn1nc(Cc2cccc3ccccc23)c2c(N)ncnc21
InChIKey: TYDGXGDYKRIRIF-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of the active site19,20. These inhibitors exploit many of the same hydrophobic contacts as the purine ring of ATP and make at least one conserved hydrogen bond to the hinge region. Potent inhibitors also occupy at least one hydrophobic pocket adjacent to the ATP-binding site. These additional hydrophobic interactions increase both binding affinity and target selectivity of the inhibitor because there is substantial heterogeneity among different kinases in these regions. Examination of the TgCDPK1 sequence in the vicinity of the ATP-binding pocket (FIG. 2b ) shows that it contains a glycine residue at a position that has been termed the gatekeeper residue because it constrains access to the ATP-binding site21-23. The glycine at this position in TgCDPK1 (Gly128) is expected to create a much larger pocket off the ATP-binding site than is typically seen in protein kinases and comparison of the TgCDPK1 structure with other kinases shows that this is indeed the case. This difference in the active site architectures can be exploited for design of selective inhibitors against TgCDPK1.
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 313.36, ALogP 2.79, HBA 5, HBD 1, PSA 69.62, QED 0.59
Compound (SMILES): Nc1ncnc2c1c(Cc1cccc3ccccc13)nn2C1CCCCC1
InChIKey: LXVCVZIBEYVACX-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of the active site19,20. These inhibitors exploit many of the same hydrophobic contacts as the purine ring of ATP and make at least one conserved hydrogen bond to the hinge region. Potent inhibitors also occupy at least one hydrophobic pocket adjacent to the ATP-binding site. These additional hydrophobic interactions increase both binding affinity and target selectivity of the inhibitor because there is substantial heterogeneity among different kinases in these regions. Examination of the TgCDPK1 sequence in the vicinity of the ATP-binding pocket (FIG. 2b ) shows that it contains a glycine residue at a position that has been termed the gatekeeper residue because it constrains access to the ATP-binding site21-23. The glycine at this position in TgCDPK1 (Gly128) is expected to create a much larger pocket off the ATP-binding site than is typically seen in protein kinases and comparison of the TgCDPK1 structure with other kinases shows that this is indeed the case. This difference in the active site architectures can be exploited for design of selective inhibitors against TgCDPK1.
Measurement: IC50 = 946 nM (pChEMBL 6.019999980926514)
Descriptors: MW 357.46, ALogP 4.66, HBA 5, HBD 1, PSA 69.62, QED 0.58
Compound (SMILES): CCN1CCC(n2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1
InChIKey: BSGWEWBSWAVORO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 386.5, ALogP 3.81, HBA 6, HBD 1, PSA 72.86, QED 0.58
Compound (SMILES): CCN1CCC(Cn2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1
InChIKey: HMRUGEAVJFRORJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 400.53, ALogP 3.88, HBA 6, HBD 1, PSA 72.86, QED 0.55
Compound (SMILES): CCN1CCC(CCn2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1
InChIKey: OYZYYVWBGXJDCM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 414.56, ALogP 4.27, HBA 6, HBD 1, PSA 72.86, QED 0.51
Compound (SMILES): CS(=O)(=O)N1CCC(n2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1
InChIKey: CXUFYCPSBOYQMV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 436.54, ALogP 2.75, HBA 7, HBD 1, PSA 107, QED 0.53
Compound (SMILES): NC(=O)Cc1ccccc1Oc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
InChIKey: IZZFCONHZHYYET-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 472.52, ALogP 3.89, HBA 7, HBD 2, PSA 107.95, QED 0.42
Compound (SMILES): NC(=O)CCc1ccccc1Oc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
InChIKey: XLIWJFSCQYQXAI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 486.55, ALogP 4.28, HBA 7, HBD 2, PSA 107.95, QED 0.38
Compound (SMILES): Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Oc3ccc(F)c(F)c3)n2)cc1
InChIKey: HIPGWLDSFHGAAY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 451.45, ALogP 5.14, HBA 6, HBD 1, PSA 64.86, QED 0.46
Compound (SMILES): O=C(Oc1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1)c1ccccc1
InChIKey: MDCAQMGGTDADIS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 535.58, ALogP 6.08, HBA 8, HBD 1, PSA 91.16, QED 0.2
Compound (SMILES): O=C(Cc1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1)NN1CCNCC1
InChIKey: NAXQWDIPGKYYLT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 556.65, ALogP 3.34, HBA 9, HBD 3, PSA 109.23, QED 0.3
Compound (SMILES): CC(C)n1nc(-c2ccc(Cl)c(Cl)c2)c2c(N)ncnc21
InChIKey: CQWRMHYRBJWJNS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 322.2, ALogP 3.96, HBA 5, HBD 1, PSA 69.62, QED 0.78
Compound (SMILES): CC(C)c1cccc(-c2nn(C(C)C)c3ncnc(N)c23)c1
InChIKey: GZTMFOCEFPOHGW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 295.39, ALogP 3.78, HBA 5, HBD 1, PSA 69.62, QED 0.8
Compound (SMILES): COc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1C
InChIKey: OROGNMYAIPBPKE-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90 mins by luminescence based scintillation counter
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 297.36, ALogP 2.97, HBA 6, HBD 1, PSA 78.85, QED 0.8
Compound (SMILES): COc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
InChIKey: YTSDNPLOCDVGNB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL by radiometric assay
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 333.4, ALogP 3.82, HBA 6, HBD 1, PSA 78.85, QED 0.62
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
InChIKey: MJOCJDMQRCJQJF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL by radiometric assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 347.42, ALogP 4.21, HBA 6, HBD 1, PSA 78.85, QED 0.6
Compound (SMILES): COc1cc2ccccc2cc1-c1nn(C(C)C)c2ncnc(N)c12
InChIKey: XMTAJCWZZMFYID-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of the active site19,20. These inhibitors exploit many of the same hydrophobic contacts as the purine ring of ATP and make at least one conserved hydrogen bond to the hinge region. Potent inhibitors also occupy at least one hydrophobic pocket adjacent to the ATP-binding site. These additional hydrophobic interactions increase both binding affinity and target selectivity of the inhibitor because there is substantial heterogeneity among different kinases in these regions. Examination of the TgCDPK1 sequence in the vicinity of the ATP-binding pocket (FIG. 2b ) shows that it contains a glycine residue at a position that has been termed the gatekeeper residue because it constrains access to the ATP-binding site21-23. The glycine at this position in TgCDPK1 (Gly128) is expected to create a much larger pocket off the ATP-binding site than is typically seen in protein kinases and comparison of the TgCDPK1 structure with other kinases shows that this is indeed the case. This difference in the active site architectures can be exploited for design of selective inhibitors against TgCDPK1.
Measurement: IC50 = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 333.4, ALogP 3.82, HBA 6, HBD 1, PSA 78.85, QED 0.62
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)c(Cl)cn3S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: DLIQQIYDZNPGLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of human 5HT7 receptor expressed in CHO cells after 5 hrs by luciferase reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.93, ALogP 3.42, HBA 5, HBD 0, PSA 45.55, QED 0.65
Compound (SMILES): [3H]C([3H])([3H])c1cccc(C#Cc2ccccc2)n1
InChIKey: NEWKHUASLBMWRE-RLXJOQACSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat mGluR5
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 193.25, ALogP 2.79, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): [3H]N(c1ccc(-c2nc3ccc(O)cc3s2)cc1)C([3H])([3H])[3H]
InChIKey: ZQAQXZBSGZUUNL-CXFMBIAKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]PIB from human amyloid beta (1 to 40) after 30 mins by liquid scintillation counting
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 256.33, ALogP 3.71, HBA 4, HBD 2, PSA 45.15, QED 0.73
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2cccnc2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LSRYQOKRGOFRBD-WTBAQZMLSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P52564
Assay: Inhibition of Mitogen activated protein kinase 6; Range is 5-10
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.46, ALogP 3.94, HBA 7, HBD 2, PSA 86.52, QED 0.66
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(O)c12.[Na+]
InChIKey: GKLUBHJAXNEABA-UHFFFAOYSA-M
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of purified HIV-2 reverse transcriptase
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 557.73, ALogP 6.46, HBA 6, HBD 4, PSA 158.07, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)Oc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(OC(=O)CCCCCCCCCCCCCCC)c12.[Na+].[Na+]
InChIKey: ITROHSFIKPSAMX-UHFFFAOYSA-L
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of purified HIV-2 reverse transcriptase
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 797.13, ALogP 12.11, HBA 8, HBD 2, PSA 161.34, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-])[C@@H](C)CC.[Na+].[Na+]
InChIKey: SYWTVIFALZSFEA-NSZGIQAISA-L
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Effective concentration against Endothelin B receptor from rat cerebellum
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 924.11, ALogP 4.17, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): CN(C)[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.O=C(O)/C=C\C(=O)O
InChIKey: YABYABUWFUDQKN-GUUGRXDUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of reuptake of [3H]DA (20 nM) by dopamine transporter
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 306.24, ALogP 5.13, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Cl.Clc1ccc(C2CC3CCC2N3)cn1
InChIKey: BLGAWVGDKRRESC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125]iodoMLA from alpha-7 nAChR
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CCCN(CCC)[C@H]1CCc2ccc3[nH]c(C(N)=O)cc3c2C1
InChIKey: AJMVNIXLWRBDLU-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]U-86170 from human D2-dopamine receptor expressed in CHO K1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 313.45, ALogP 3.25, HBA 2, HBD 2, PSA 62.12, QED 0.86
Compound (SMILES): CCCN(CCCCN1C(=O)CC(C)(C)CC1=O)[C@H]1CCc2ccc3[nH]c(C(N)=O)cc3c2C1
InChIKey: FBQVSOZYMOLIKP-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]U-86170 from human D2-dopamine receptor expressed in CHO K1 cells
Measurement: Ki = 914 nM (pChEMBL 6.039999961853027)
Descriptors: MW 466.63, ALogP 3.79, HBA 4, HBD 2, PSA 99.5, QED 0.43
Compound (SMILES): CCCN(CC1CC1)[C@@H]1CCc2ccc3[nH]c(C(N)=O)cc3c2C1
InChIKey: YQWYZWBIKZPITE-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]U-86170 from human D2-dopamine receptor expressed in CHO K1 cells
Measurement: Ki = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 325.46, ALogP 3.25, HBA 2, HBD 2, PSA 62.12, QED 0.86
Compound (SMILES): CN(C)[C@H]1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: POFUCJDEJGFAAC-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D2 expressed in CHO cells using [3H]U-86170 as radioligand
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 242.32, ALogP 2.4, HBA 2, HBD 1, PSA 36.1, QED 0.82
Compound (SMILES): CCCN(CCCc1ccccc1)[C@@H]1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: YXESVSAQXNVTIV-JOCHJYFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D2 expressed in CHO cells using [3H]U-86170 as radioligand
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 374.53, ALogP 5.18, HBA 2, HBD 1, PSA 36.1, QED 0.55
Compound (SMILES): CCCN(CCCCN1C(=O)CC(C)(C)CC1=O)[C@@H]1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: NLXASJVETPACMT-OAQYLSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D2 expressed in CHO cells using [3H]U-86170 as radioligand
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 451.61, ALogP 4.51, HBA 4, HBD 1, PSA 73.48, QED 0.35
Compound (SMILES): O=C(O[C@@H]1CN2CCC1CC2)C(O)(c1ccccc1)c1ccccc1
InChIKey: HGMITUYOCPPQLE-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity against Muscarinic acetylcholine receptor M2 by displacement of [3H]QNB in rat myocardium
Measurement: Ki = 5.83 nM (pChEMBL 8.229999542236328)
Descriptors: MW 337.42, ALogP 2.56, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): CCCN(CCCCN1C(=O)CC(C)(C)CC1=O)[C@@H]1CCc2ccc3[nH]ccc3c2C1
InChIKey: GMWZSACWHHMURD-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity rat Dopamine receptor D2 expressed in CHO-K1 cells by [3H]U-86170 displacement.
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 423.6, ALogP 4.69, HBA 3, HBD 1, PSA 56.41, QED 0.49
Compound (SMILES): CCCC[C@H](CC(=O)NO)S(=O)(=O)c1ccccc1
InChIKey: TUUMURVUDGZZQZ-GFCCVEGCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin I converting enzyme (ACE)
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 285.37, ALogP 1.91, HBA 4, HBD 2, PSA 83.47, QED 0.59
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CC[C@H]2O
InChIKey: MAZCFXDIYXGRAD-RXMQYKEDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro binding to human erythrocyte carbonic anhydrase was determined by fluorescence competition assay employing the fluorescent CA inhibitor dansylamide
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 283.35, ALogP -0.39, HBA 6, HBD 2, PSA 114.53, QED 0.73
Compound (SMILES): C=CCN1CCc2cccc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: AUVXRDCLWMODQH-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for its ability to inhibit dopamine receptor D2 in rat striatum using [3H]-spiperone
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 277.37, ALogP 3.7, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CN(C)CCNC(=O)C1=C[C@]2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1C2
InChIKey: VTTUVOLMPNOBRT-LDLOPFEMSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Evaluated for intracellular calcium mobilization in HEK293 cells transfected to express human vasopressin V1a receptor
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 612.77, ALogP 6.58, HBA 4, HBD 2, PSA 81.75, QED 0.24
Compound (SMILES): CN(C)CCNC(=O)C1=C[C@@]2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3F)cc1)c1ccccc1C2
InChIKey: OFQCVYOFPPDYDD-XIFFEERXSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Evaluated for intracellular calcium mobilization in HEK293 cells transfected to express human vasopressin V1a receptor
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 554.67, ALogP 5.06, HBA 4, HBD 2, PSA 81.75, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(C[C@H]2CN=C3c4ccccc4NC(=O)N32)CC1
InChIKey: FUCGAUZSWYLMRK-MRXNPFEDSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]prazosin from Alpha-1B adrenergic receptor of rat liver membrane
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 391.48, ALogP 2.49, HBA 5, HBD 1, PSA 60.41, QED 0.87
Compound (SMILES): COc1ccccc1N1CCN(C[C@H]2CN=C3c4ccccc4N=C(SC)N32)CC1
InChIKey: DVYBIZHLZSDANU-QGZVFWFLSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]prazosin from Alpha-1B adrenergic receptor of rat liver membrane
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 421.57, ALogP 3.31, HBA 7, HBD 0, PSA 43.67, QED 0.76
Compound (SMILES): C#Cc1cncc([C@H]2CCCN2C)c1
InChIKey: NUPUDYKEEJNZRG-GFCCVEGCSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: The compound was tested on recombinant human alpha3-beta4 cell lines of HUman embryonic kidney for nicotinic acetylcholine receptor agonist functional potency
Measurement: EC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 186.26, ALogP 1.83, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): C[C@@H](NC(=O)OCCCc1c[nH]cn1)C(C)(C)C
InChIKey: RVNLVECYTMCMTN-SNVBAGLBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro Histamine H3 receptor antagonist activity in synaptosomes of rat cerebral cortex
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 253.35, ALogP 2.5, HBA 3, HBD 2, PSA 67.01, QED 0.79
Compound (SMILES): CC[C@@H]1CN2C(=O)N(C)c3[nH]c(/C=C/c4ccccc4)nc3C2=N1
InChIKey: IRVOHUFHTRNURC-WTNCMQEWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 321.38, ALogP 2.99, HBA 3, HBD 1, PSA 64.59, QED 0.94
Compound (SMILES): CC1CCN(CC[C@H]2CCCCN2S(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: BDPXTGHWVMUJCT-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor (human cloned receptor) in CHO cells using [3H]5-HT as radioligand
Measurement: Ki < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 400.59, ALogP 4.51, HBA 3, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): C[C@@H]1CN=C2c3c(ncn3C)N(C)C(=O)N21
InChIKey: HKISLJPSAZWGQZ-ZCFIWIBFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane
Measurement: Ki = 50400 nM (pChEMBL 4.300000190734863)
Descriptors: MW 219.25, ALogP 0.44, HBA 4, HBD 0, PSA 53.73, QED 0.64
Compound (SMILES): CC[C@H]1CN2C(=O)N(C)c3[nH]c(-c4ccccc4)nc3C2=N1
InChIKey: RGDHRCXUMURWBJ-NSHDSACASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane
Measurement: Ki = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 295.35, ALogP 2.49, HBA 3, HBD 1, PSA 64.59, QED 0.92
Compound (SMILES): CC[C@@H]1CN2C(=O)N(C)c3nc(-c4ccccc4)n(C)c3C2=N1
InChIKey: CJKUBRUCGUVLII-GFCCVEGCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane
Measurement: Ki = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 309.37, ALogP 2.5, HBA 4, HBD 0, PSA 53.73, QED 0.86
Compound (SMILES): CCCCCCOc1nccnc1[C@H]1CN2CCC1CC2
InChIKey: MDWBNTHXCKLFDO-HNNXBMFYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against muscarinic acetylcholine receptor M1 in rat brain, using [3H]-Pz as the radioligand.
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 289.42, ALogP 3.24, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): CN1Cc2c(N)cccc2[C@H](c2ccc(O)c(O)c2)C1
InChIKey: ODIYTWXTFQEXKZ-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Concentration that produces 50 % displacement of specific [3H]spiroperidol binding to rat caudate membrane preparations.
Measurement: IC50 = 85800 nM (pChEMBL 4.070000171661377)
Descriptors: MW 270.33, ALogP 2.26, HBA 4, HBD 3, PSA 69.72, QED 0.55
Compound (SMILES): C[C@@H](NC(=O)OCCCc1c[nH]cn1)C1CCCCC1
InChIKey: UMLYSNLOCVQIRA-GFCCVEGCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Receptor profile was evaluated at Histamine H3 receptor of guinea pig ileum
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 279.38, ALogP 3.04, HBA 3, HBD 2, PSA 67.01, QED 0.79
Compound (SMILES): COc1cc(C[C@@H]2NCCc3cc(O)c(O)c(F)c32)cc(OC)c1OC
InChIKey: MKRDKFSQEPQZSX-LBPRGKRZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Inhibitory activity against Beta-1 adrenergic receptor in guinea pig atria
Measurement: EC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 363.39, ALogP 2.69, HBA 6, HBD 3, PSA 80.18, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1-c1ccc(CN2CCCCC[C@@H]2c2ccccc2)[nH]1
InChIKey: WLLDCVHJRCZONV-SSEXGKCCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [125I]sulpiride from human Dopamine receptor D2, expressed in CHO cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 529.71, ALogP 6.63, HBA 4, HBD 1, PSA 65.64, QED 0.28
Compound (SMILES): C#CCN(C)[C@H](C)Cc1cccc(OC(=O)N(C)C2CCCCC2)c1
InChIKey: FTMQGFFVKGHYEQ-QGZVFWFLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 0.8-1.0
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 342.48, ALogP 3.95, HBA 3, HBD 0, PSA 32.78, QED 0.73
Compound (SMILES): C#CCN(C)[C@@H]1CCc2ccc(O)cc21
InChIKey: AXIKLEVFYDZYKE-CYBMUJFWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory concentration against Monoamine oxidase B of rat brain homogenates; value ranges from 0.019-0.021
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 201.27, ALogP 1.94, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCCCC[C@@H]3c3ccccc3)[nH]2)c1
InChIKey: SUOCMIKXLFKQTH-RUZDIDTESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [125I]sulpiride from human Dopamine receptor D2, expressed in CHO cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 452.62, ALogP 5.6, HBA 4, HBD 1, PSA 62.4, QED 0.51
Compound (SMILES): O=C(O)C[C@H]1CCNC1
InChIKey: OUENRUZPZZFMCA-RXMQYKEDSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): CC(C)(C)NC[C@@H](O)CON=C1c2ccccc2-c2ccccc21
InChIKey: DSKDPDQUXBBVRD-CQSZACIVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Beta-2 adrenergic receptor antagonistic activity on guinea pig tracheal chains
Measurement: Kd = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 324.42, ALogP 3.19, HBA 4, HBD 2, PSA 53.85, QED 0.71
Compound (SMILES): CC(C)(C)NC[C@@H](O)CON=C(C1CC1)C1CC1
InChIKey: FLNWZZIIHDRLFB-GFCCVEGCSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor determined as pA2 in guinea pig trachea
Measurement: Kd = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 254.37, ALogP 1.93, HBA 4, HBD 2, PSA 53.85, QED 0.54
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCCCC1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: VXVYAAXIGIEBPP-FQEVSTJZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonistic activity against cannabinoid receptor 1 measured by CP-55940 induced arachnoid acid release in CHO cells
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 460, ALogP 3.45, HBA 3, HBD 1, PSA 77.37, QED 0.56
Compound (SMILES): CN1CCCC[C@H]1Cn1cc(C(=O)c2ccccc2I)c2ccccc21
InChIKey: KSLCYQTUSSEGPT-INIZCTEOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity towards mouse spleen cannabinoid receptor 2 using [3H]CP-55940
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 458.34, ALogP 4.96, HBA 3, HBD 0, PSA 25.24, QED 0.41
Compound (SMILES): O=C(O[C@@H]1CN2CCC1CC2)C1c2ccccc2Oc2ccccc21
InChIKey: DAIWBMZPSVQRCH-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity against Muscarinic acetylcholine receptor M2 by displacement of [3H]QNB in rat myocardium
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 335.4, ALogP 3.56, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): CCN[C@H]1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIKey: KJFXPPJDMGRIMI-FJXQXJEOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibitory concentration against human carbonic anhydrase II (HCA II) after pre-incubation for 4 min at 37 degree C
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 310.42, ALogP 0.22, HBA 6, HBD 2, PSA 106.33, QED 0.83
Compound (SMILES): CCN(C)C(=O)Oc1ccc2c(c1)[C@H](N)CC2.Cl
InChIKey: WIEOBFONCYEGGS-UTONKHPSSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 1.63-2.45
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 234.3, ALogP 2.08, HBA 3, HBD 1, PSA 55.56, QED 0.85
Compound (SMILES): C#CCN(C)[C@@H]1CCc2ccc(OC(=O)N(C)CC)cc21.Cl
InChIKey: PJMHJXPXCJMDEB-PKLMIRHRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 2-8
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 286.38, ALogP 2.69, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): C#CCN[C@@H]1CCc2ccc(OC(=O)N(C)CC)cc21.Cl
InChIKey: PGISQOONVUOMIG-XFULWGLBSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 1.54-2.83
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 272.35, ALogP 2.35, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): C#CCN[C@H]1CCc2ccc(OC(=O)N(C)CCC)cc21.Cl
InChIKey: JUWNVOZTJWHYPK-NTISSMGPSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 4.8-73.9
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 286.38, ALogP 2.74, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CN1Cc2ccccc2[C@H](c2ccc(F)cc2F)N=C1CCc1ccc(NS(C)(=O)=O)cc1.Cl
InChIKey: DECIONKKGDACND-VQIWEWKSSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Blockade of Na+ current in frog oocytes expressing human cardiac sodium channel (HH1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 469.56, ALogP 4.9, HBA 4, HBD 1, PSA 61.77, QED 0.56
Compound (SMILES): C[C@H](N)Cc1ccc2c(c1)OCO2
InChIKey: NGBBVGZWCFBOGO-ZETCQYMHSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q8HZ64
Assay: Activation of rhesus monkey TAAR1 expressed in RD-HGA16 cells co-expressing Gq protein assessed as cAMP accumulation by fluorescence plate reader
Measurement: EC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 179.22, ALogP 1.3, HBA 3, HBD 1, PSA 44.48, QED 0.74
Compound (SMILES): CCCN1C(=O)[C@@H](NC(=O)Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2)N=C(C2CCCCC2)c2ccccc21
InChIKey: BGQKMAPKUALMFZ-MGBGTMOVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Compound was tested for inhibition against human bradykinin B1 receptor using FLIPR assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 584.81, ALogP 6.42, HBA 5, HBD 2, PSA 80.28, QED 0.39
Compound (SMILES): COc1ccc(CCNC[C@H](O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cc2)cc1OC.Cl.Cl
InChIKey: FUNPLUUFCGTLEV-FJSYBICCSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea
Measurement: Kd = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 479.6, ALogP 4.39, HBA 7, HBD 3, PSA 88.63, QED 0.26
Compound (SMILES): Oc1cc2c(cc1Cl)CCN[C@@H]2c1ccccc1
InChIKey: VXQGSKLYCJFAKI-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 at 0.02 nM
Measurement: Ki = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 259.74, ALogP 3.28, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): CCCN(CCCCN1C(=O)CC(C)(C)CC1=O)[C@H]1CCc2ccc3[nH]c(C#N)cc3c2C1
InChIKey: KVMRAZYLDHPBOZ-NRFANRHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]U-86170 from human D2-dopamine receptor expressed in CHO K1 cells
Measurement: Ki > 333 nM (pChEMBL 6.478000164031982)
Descriptors: MW 448.61, ALogP 4.56, HBA 4, HBD 1, PSA 80.2, QED 0.47
Compound (SMILES): CCCN[C@H]1CCc2ccc3[nH]c(C(N)=O)cc3c2C1
InChIKey: XVRLZUUEOHNLID-NSHDSACASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]U-86170 from human D2-dopamine receptor expressed in CHO K1 cells
Measurement: Ki > 1667 nM (pChEMBL 5.7779998779296875)
Descriptors: MW 271.36, ALogP 2.12, HBA 2, HBD 3, PSA 70.91, QED 0.8
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: BLFQGGGGFNSJKA-LWHGMNCYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(C(F)(F)F)c2)c2ccccc21.Cl
InChIKey: CNTIPOOUCHSLEN-XHXSRVRCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 339.79, ALogP 5.55, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccccc2)c2ccccc21.Cl
InChIKey: XTSOELQVDLSJFM-RVXRQPKJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 237.35, ALogP 3.87, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccc(Cl)cc2)c2ccccc21.Cl
InChIKey: QTILPEMKUQBCMU-SQQLFYIASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 271.79, ALogP 4.53, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN[C@H]1CC[C@@H](c2cccc(C(F)(F)F)c2)c2ccccc21.Cl
InChIKey: RWCUVNJTGDFQIZ-RVXRQPKJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 305.34, ALogP 4.89, HBA 1, HBD 1, PSA 12.03, QED 0.83