lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cnc5ccccc5c4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: MVMGNWUSDKNEKN-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of human Protein kinase C gamma using [gamma-33P]-ATP
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 540.63, ALogP 5.05, HBA 7, HBD 1, PSA 85.05, QED 0.29
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4csc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: DVXSJBDRMIDVMC-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 545.67, ALogP 5.71, HBA 7, HBD 1, PSA 72.16, QED 0.26
Compound (SMILES): NNc1ccccc1S(N)(=O)=O
InChIKey: CTEZEDIMFASQNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Carbonic anhydrase II
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 187.22, ALogP -0.38, HBA 4, HBD 3, PSA 98.21, QED 0.43
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: YIBOMRUWOWDFLG-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase incubated for 40 mins in presence of poly(rA) template/oligo(dT)16 primer by Pico-Green dye based analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 366.43, ALogP 4.99, HBA 6, HBD 2, PSA 97.42, QED 0.62
Compound (SMILES): CO[C@H]1CC[C@@H](C(=O)c2ccc3nc4c(cc3c2)CCCO4)CC1
InChIKey: QOTAQTRFJWLFCR-XFHMXUHZSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 325.41, ALogP 3.95, HBA 4, HBD 0, PSA 48.42, QED 0.8
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: ILOIOIGZFHGSMS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH incubated 1 hr prior to addition of arachidonyl-amino-methyl-coumarin amide
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 334.42, ALogP 5.11, HBA 4, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4ccc5ccccc5c4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: XYUYSDBKGVJSKN-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of human Protein kinase C gamma using [gamma-33P]-ATP
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 539.64, ALogP 5.65, HBA 6, HBD 1, PSA 72.16, QED 0.27
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cccc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: IGFXNXIRVKBKLL-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of Protein kinase C zeta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.64, ALogP 5.65, HBA 6, HBD 1, PSA 72.16, QED 0.27
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cccnc4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: DNPFEENAAKLCMC-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 490.57, ALogP 3.89, HBA 7, HBD 1, PSA 85.05, QED 0.35
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cnc5ccccc5c4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: MVMGNWUSDKNEKN-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 540.63, ALogP 5.05, HBA 7, HBD 1, PSA 85.05, QED 0.29
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4csc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: DVXSJBDRMIDVMC-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of Protein kinase C zeta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 545.67, ALogP 5.71, HBA 7, HBD 1, PSA 72.16, QED 0.26
Compound (SMILES): NNc1ccccc1S(N)(=O)=O
InChIKey: CTEZEDIMFASQNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against Carbonic anhydrase IX
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 187.22, ALogP -0.38, HBA 4, HBD 3, PSA 98.21, QED 0.43
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: YIBOMRUWOWDFLG-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 Reverse transcriptase by primer extension-based scintillation assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 366.43, ALogP 4.99, HBA 6, HBD 2, PSA 97.42, QED 0.62
Compound (SMILES): CO[C@H]1CC[C@@H](C(=O)c2ccc3nc4c(cc3c2)CCCO4)CC1
InChIKey: QOTAQTRFJWLFCR-XFHMXUHZSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibitory concentration against human metabotropic glutamate receptor
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 325.41, ALogP 3.95, HBA 4, HBD 0, PSA 48.42, QED 0.8
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: ILOIOIGZFHGSMS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH incubated 1 hr prior to addition of arachidonyl-amino-methyl-coumarin amide
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 334.42, ALogP 5.11, HBA 4, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4ccc5ccccc5c4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: XYUYSDBKGVJSKN-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 539.64, ALogP 5.65, HBA 6, HBD 1, PSA 72.16, QED 0.27
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cccnc4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: DNPFEENAAKLCMC-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of Protein kinase C zeta
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 490.57, ALogP 3.89, HBA 7, HBD 1, PSA 85.05, QED 0.35
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cnc5ccccc5c4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: MVMGNWUSDKNEKN-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of Protein kinase C zeta
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 540.63, ALogP 5.05, HBA 7, HBD 1, PSA 85.05, QED 0.29
Compound (SMILES): NNc1ccccc1S(N)(=O)=O
InChIKey: CTEZEDIMFASQNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Ki value against human carbonic anhydrase VII
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 187.22, ALogP -0.38, HBA 4, HBD 3, PSA 98.21, QED 0.43
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: YIBOMRUWOWDFLG-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of rilpivirine-resistant HIV1 NL4-3 reverse transcriptase E138K mutant infected in human TZM-b1 cells after 2 days by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 3.55 nM (pChEMBL 8.449999809265137)
Descriptors: MW 366.43, ALogP 4.99, HBA 6, HBD 2, PSA 97.42, QED 0.62
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: ILOIOIGZFHGSMS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH incubated 3 hrs prior to addition of arachidonyl-amino-methyl-coumarin amide
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 334.42, ALogP 5.11, HBA 4, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4ccc5ccccc5c4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: XYUYSDBKGVJSKN-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of Protein kinase C zeta
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 539.64, ALogP 5.65, HBA 6, HBD 1, PSA 72.16, QED 0.27
Compound (SMILES): NNc1ccccc1S(N)(=O)=O
InChIKey: CTEZEDIMFASQNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Ki value against human carbonic anhydrase I (hCA I)
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 187.22, ALogP -0.38, HBA 4, HBD 3, PSA 98.21, QED 0.43
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: YIBOMRUWOWDFLG-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabcyl-labeled DNA hybrid as substrate measured after 1 hr by FRET based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.43, ALogP 4.99, HBA 6, HBD 2, PSA 97.42, QED 0.62
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: ILOIOIGZFHGSMS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 334.42, ALogP 5.11, HBA 4, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): NNc1ccccc1S(N)(=O)=O
InChIKey: CTEZEDIMFASQNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Ki value against human carbonic anhydrase XII (hCA XII)
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 187.22, ALogP -0.38, HBA 4, HBD 3, PSA 98.21, QED 0.43
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: YIBOMRUWOWDFLG-ONEGZZNKSA-N
Target: Reverse transcriptase (SINGLE PROTEIN), Moloney murine leukemia virus
UniProt: Q83371
Assay: Inhibition of Murine leukemia virus reverse transcriptase RNase H using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabcyl-labeled DNA hybrid as substrate measured after 1 hr by FRET based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.43, ALogP 4.99, HBA 6, HBD 2, PSA 97.42, QED 0.62
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: ILOIOIGZFHGSMS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of MBP-fused human recombinant FAAH with truncated N-terminal transmembrane domain expressed in Escherichia coli T7 using D-AMC substrate measured over 40 mins by fluorescence based assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 334.42, ALogP 5.11, HBA 4, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): NNc1ccccc1S(N)(=O)=O
InChIKey: CTEZEDIMFASQNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory concentration against human cystolic isozyme II of Carbonic anhydrase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 187.22, ALogP -0.38, HBA 4, HBD 3, PSA 98.21, QED 0.43
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: YIBOMRUWOWDFLG-ONEGZZNKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan substrate incubated for 10 mins in presence of NADPH
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 366.43, ALogP 4.99, HBA 6, HBD 2, PSA 97.42, QED 0.62
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: ILOIOIGZFHGSMS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Reversible inhibition of human recombinant FAAH assessed as hydrolysis of [3H]-AEA after 10 mins by liquid scintillation counting
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 334.42, ALogP 5.11, HBA 4, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): NNc1ccccc1S(N)(=O)=O
InChIKey: CTEZEDIMFASQNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibitory concentration against human cystolic isozyme V of Carbonic anhydrase
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 187.22, ALogP -0.38, HBA 4, HBD 3, PSA 98.21, QED 0.43
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: YIBOMRUWOWDFLG-ONEGZZNKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin substrate incubated for 10 mins in presence of NADPH
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 366.43, ALogP 4.99, HBA 6, HBD 2, PSA 97.42, QED 0.62
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: ILOIOIGZFHGSMS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH
Measurement: IC50 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 334.42, ALogP 5.11, HBA 4, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): NNc1ccccc1S(N)(=O)=O
InChIKey: CTEZEDIMFASQNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of full length human recombinant CA VI
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 187.22, ALogP -0.38, HBA 4, HBD 3, PSA 98.21, QED 0.43
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: YIBOMRUWOWDFLG-ONEGZZNKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac substrate incubated for 10 mins in presence of NADPH
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 366.43, ALogP 4.99, HBA 6, HBD 2, PSA 97.42, QED 0.62
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: ILOIOIGZFHGSMS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Reversible inhibition of human recombinant FAAH using N-arachidonyl-7-amino-4-methylcoumarin as substrate preincubated for 20 mins before substrate addition by fluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 334.42, ALogP 5.11, HBA 4, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): NNc1ccccc1S(N)(=O)=O
InChIKey: CTEZEDIMFASQNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of catalytic domain of human recombinant CA IX
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 187.22, ALogP -0.38, HBA 4, HBD 3, PSA 98.21, QED 0.43
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: YIBOMRUWOWDFLG-ONEGZZNKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin substrate incubated for 10 mins in presence of NADPH
Measurement: IC50 = 9110 nM (pChEMBL 5.039999961853027)
Descriptors: MW 366.43, ALogP 4.99, HBA 6, HBD 2, PSA 97.42, QED 0.62
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: ILOIOIGZFHGSMS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Time-dependent inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide preincubated for 6 hrs by Dixon plot analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 334.42, ALogP 5.11, HBA 4, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: YIBOMRUWOWDFLG-ONEGZZNKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam substrate incubated for 10 mins in presence of NADPH
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 366.43, ALogP 4.99, HBA 6, HBD 2, PSA 97.42, QED 0.62
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: ILOIOIGZFHGSMS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Time-dependent inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide preincubated for 3 hrs by Dixon plot analysis
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 334.42, ALogP 5.11, HBA 4, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: YIBOMRUWOWDFLG-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT L100I mutant in presence of reconstituted template and viral nucleotides [digoxigenin (DIG)-dUTP, biotin-dUTP and dTTP] incubated for 1 hr by ELISA method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 366.43, ALogP 4.99, HBA 6, HBD 2, PSA 97.42, QED 0.62
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: ILOIOIGZFHGSMS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Time-dependent inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide preincubated for 1 hr by Dixon plot analysis
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 334.42, ALogP 5.11, HBA 4, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: YIBOMRUWOWDFLG-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT K103N mutant in presence of reconstituted template and viral nucleotides [digoxigenin (DIG)-dUTP, biotin-dUTP and dTTP] incubated for 1 hr by ELISA method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 366.43, ALogP 4.99, HBA 6, HBD 2, PSA 97.42, QED 0.62
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: ILOIOIGZFHGSMS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human transmembrane domain deficient FFAH expressed in Escherichia coli using AAMCA as substrate incubated for 1 min measured for 50 mins by fluorescence assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 334.42, ALogP 5.11, HBA 4, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: YIBOMRUWOWDFLG-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT Y188L mutant in presence of reconstituted template and viral nucleotides [digoxigenin (DIG)-dUTP, biotin-dUTP and dTTP] incubated for 1 hr by ELISA method
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 366.43, ALogP 4.99, HBA 6, HBD 2, PSA 97.42, QED 0.62
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: YIBOMRUWOWDFLG-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT K103N/Y181C mutant in presence of reconstituted template and viral nucleotides [digoxigenin (DIG)-dUTP, biotin-dUTP and dTTP] incubated for 1 hr by ELISA method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 366.43, ALogP 4.99, HBA 6, HBD 2, PSA 97.42, QED 0.62
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: YIBOMRUWOWDFLG-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 using poly(rA)/oligo(dT)16 as template/primer measured after 40 mins by pico-green based spectrofluorometric analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 366.43, ALogP 4.99, HBA 6, HBD 2, PSA 97.42, QED 0.62
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: YIBOMRUWOWDFLG-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 using poly(rA)/oligo(dT)16 as template/primer measured after 40 mins by pico-green based spectrofluorometric analysis
Measurement: IC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 366.43, ALogP 4.99, HBA 6, HBD 2, PSA 97.42, QED 0.62
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: YIBOMRUWOWDFLG-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Covalent inhibition of recombinant wild type HIV-1 reverse transcriptase using poly(rA)350/oligo(dT)16 as template/primer preincubated followed by substrate addition measured after 1 hr by pico-green reagent based fluorescence analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 366.43, ALogP 4.99, HBA 6, HBD 2, PSA 97.42, QED 0.62
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: YIBOMRUWOWDFLG-ONEGZZNKSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in dog MDCK-II-BCRP cells mediated pheophorbide A efflux by flow cytometry
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 366.43, ALogP 4.99, HBA 6, HBD 2, PSA 97.42, QED 0.62
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: YIBOMRUWOWDFLG-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 Reverse transcriptase incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 366.43, ALogP 4.99, HBA 6, HBD 2, PSA 97.42, QED 0.62
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: YIBOMRUWOWDFLG-ONEGZZNKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by fluorescence polarization assay
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 366.43, ALogP 4.99, HBA 6, HBD 2, PSA 97.42, QED 0.62
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: YIBOMRUWOWDFLG-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 366.43, ALogP 4.99, HBA 6, HBD 2, PSA 97.42, QED 0.62
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: YIBOMRUWOWDFLG-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 366.43, ALogP 4.99, HBA 6, HBD 2, PSA 97.42, QED 0.62
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: YIBOMRUWOWDFLG-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 NL4-3 reverse transcriptase
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 366.43, ALogP 4.99, HBA 6, HBD 2, PSA 97.42, QED 0.62
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2O.[Na+]
InChIKey: HFVAFDPGUJEFBQ-UHFFFAOYSA-M
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase ATPase activity incubated for 80 mins
Measurement: IC50 = 55590 nM (pChEMBL 4.25)
Descriptors: MW 320.28, ALogP 1.12, HBA 6, HBD 3, PSA 128.97, QED 0.45
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4ccc5ccccc5c4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: XYUYSDBKGVJSKN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of Platelet-derived growth factor receptor in P19 cells
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 539.64, ALogP 5.65, HBA 6, HBD 1, PSA 72.16, QED 0.27
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cccs4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: WPSBCJTXGDVGAZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of Platelet-derived growth factor receptor in P19 cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 495.61, ALogP 4.56, HBA 7, HBD 1, PSA 72.16, QED 0.34
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cccc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: IGFXNXIRVKBKLL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of Platelet-derived growth factor receptor in P19 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.64, ALogP 5.65, HBA 6, HBD 1, PSA 72.16, QED 0.27
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cccnc4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: DNPFEENAAKLCMC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of Platelet-derived growth factor receptor in P19 cells
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 490.57, ALogP 3.89, HBA 7, HBD 1, PSA 85.05, QED 0.35
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cnc5ccccc5c4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: MVMGNWUSDKNEKN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of Platelet-derived growth factor receptor in P19 cells
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 540.63, ALogP 5.05, HBA 7, HBD 1, PSA 85.05, QED 0.29
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4csc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: DVXSJBDRMIDVMC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of Platelet-derived growth factor receptor in P19 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 545.67, ALogP 5.71, HBA 7, HBD 1, PSA 72.16, QED 0.26
Compound (SMILES): CC(=O)N(CCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2ccccc2nc2ccccc12
InChIKey: CCDMRUKANUNSOS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Dissociation constant for inhibition of fetal bovine serum Acetylcholinesterase
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 531.7, ALogP 6.97, HBA 5, HBD 2, PSA 70.15, QED 0.15
Compound (SMILES): CCN(CC)C(=O)C(=O)c1c[nH]c2ccc(NS(=O)(=O)c3cccc4ccccc34)cc12
InChIKey: ULMKLQYJDRHTPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 449.53, ALogP 4.17, HBA 4, HBD 2, PSA 99.34, QED 0.33
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIKey: WRJTZUWGNKJTID-NRSZHQCHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 563.73, ALogP 2.23, HBA 7, HBD 4, PSA 155.8, QED 0.11
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1cccc(C(=N)N)c1)C(=O)c1nc2ccccc2s1
InChIKey: ITGDBUIAXWXUNV-CYXNTTPDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 582.73, ALogP 3.31, HBA 7, HBD 4, PSA 141.27, QED 0.12
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C[C@@H]1CCCN(C(=N)N)C1)C(=O)c1nc2ccccc2s1
InChIKey: MBYFRIIYXOHOAM-CGBRIMPHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 589.77, ALogP 2.78, HBA 7, HBD 4, PSA 144.51, QED 0.16
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc(O)cc2s1
InChIKey: VYEGWKYQXSFSSO-PDQYLBCOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 565.7, ALogP 1.54, HBA 8, HBD 5, PSA 176.03, QED 0.1
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(Oc4ccc(Cl)cc4)cc3)nc2c1
InChIKey: UXGJAOIJSROTTN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 363.8, ALogP 4.77, HBA 3, HBD 2, PSA 81, QED 0.55
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(Oc4ccc(Cl)c(Cl)c4)cc3)nc2c1
InChIKey: NWSGQGNPAITUCX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human CDS1 using N-terminal biotin-labeled SGLYRSPSMPENLNRPR as substrate in presence of [gamma-33P]-ATP after 3 hrs by scintillation counting method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 398.25, ALogP 5.43, HBA 3, HBD 2, PSA 81, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc2[nH]c(-c3ccc(Oc4ccccc4)cc3)nc2c1
InChIKey: KHHZVSIVKKGELQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 365.41, ALogP 3.67, HBA 4, HBD 2, PSA 98.07, QED 0.58
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)Cc1nc2ccccc2s1
InChIKey: WQCJFMKHZOFRAR-WWNPGLIZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 535.72, ALogP 2.2, HBA 6, HBD 4, PSA 138.73, QED 0.16
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIKey: ROBNYGIENQUWRE-NRSZHQCHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 577.71, ALogP 1.76, HBA 7, HBD 4, PSA 172.87, QED 0.11
Compound (SMILES): CCCC(CCC)n1cc2c3c(nc(C)nc31)N(c1ccc(C#N)cc1C)CC2
InChIKey: LJXYQIVEZHXDCA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human recombinant CRF1 receptor expressed in CHO cell membrane
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 387.53, ALogP 5.76, HBA 5, HBD 0, PSA 57.74, QED 0.54
Compound (SMILES): c1ccc2c(CCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: LEWUCBWUGAIBAD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Dissociation constant for inhibition of fetal bovine serum Acetylcholinesterase
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 491.72, ALogP 8.54, HBA 3, HBD 1, PSA 37.81, QED 0.23
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(Oc4ccccc4)cc3)nc2c1
InChIKey: DSNAAPPRGKMHCM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 329.36, ALogP 4.12, HBA 3, HBD 2, PSA 81, QED 0.59
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(Oc4cccc(Cl)c4)cc3)nc2c1
InChIKey: ORMYSOQVDNNQEX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 363.8, ALogP 4.77, HBA 3, HBD 2, PSA 81, QED 0.55
Compound (SMILES): CCOC(=O)c1csc(C(=O)C(CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC)n1
InChIKey: LPKAGHKXANUXHY-FQRLBTLJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 571.7, ALogP 0.86, HBA 9, HBD 4, PSA 182.1, QED 0.08
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1cc2ccccc2s1
InChIKey: KVEKZKVOVRZPMP-NRSZHQCHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 548.71, ALogP 2.44, HBA 6, HBD 4, PSA 142.91, QED 0.12
Compound (SMILES): CCN(CC)C(=O)C(=O)c1c[nH]c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc12
InChIKey: QUJQEVWYSDTKRE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 450.52, ALogP 3.57, HBA 5, HBD 2, PSA 112.23, QED 0.33
Compound (SMILES): COc1ccc(Oc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)cc1
InChIKey: RYAFWCGRSKQYBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 359.39, ALogP 4.13, HBA 4, HBD 2, PSA 90.23, QED 0.56
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIKey: QRBIRSCLEVEODD-VSKRKVRLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 549.7, ALogP 1.84, HBA 7, HBD 4, PSA 155.8, QED 0.12
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C[C@H]1CCCN(C(=N)N)C1)C(=O)c1nc2ccccc2s1
InChIKey: MBYFRIIYXOHOAM-DFXJHMEVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 589.77, ALogP 2.78, HBA 7, HBD 4, PSA 144.51, QED 0.16
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc(F)cc2s1
InChIKey: AHPOLLQLTFYHDQ-PDQYLBCOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 567.69, ALogP 1.98, HBA 7, HBD 4, PSA 155.8, QED 0.11
Compound (SMILES): Cc1ccc(Oc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)cc1Cl
InChIKey: OWOPCMLGEOLRDH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 377.83, ALogP 5.08, HBA 3, HBD 2, PSA 81, QED 0.52
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(Oc4ccc(Cl)c(C(F)(F)F)c4)cc3)nc2c1
InChIKey: CMWOTYZIHHRJRP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 431.8, ALogP 5.79, HBA 3, HBD 2, PSA 81, QED 0.43
Compound (SMILES): CNC(=O)c1ccc2[nH]c(-c3ccc(Oc4ccccc4)cc3)nc2c1
InChIKey: ULODUALKWCAZLZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 343.39, ALogP 4.38, HBA 3, HBD 2, PSA 67.01, QED 0.58
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCN=C(N)N)Cc1nc2ccccc2s1
InChIKey: WQCJFMKHZOFRAR-MZYLBHOOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 535.72, ALogP 2.2, HBA 6, HBD 4, PSA 138.73, QED 0.16
Compound (SMILES): C[C@@](N)(Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIKey: PSMQXPWUXHJZAF-YKEXGYIXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 549.7, ALogP 1.97, HBA 7, HBD 4, PSA 169.79, QED 0.12
Compound (SMILES): CN(CCCNc1c2c(nc3ccccc13)CCCC2)CCCSc1c2c(nc3ccccc13)CCCC2
InChIKey: IIQODJRESHGVGO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse BuChE
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 524.78, ALogP 7.46, HBA 5, HBD 1, PSA 41.05, QED 0.17
Compound (SMILES): COCCOc1cccc(N2CCN(Cc3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)c1
InChIKey: YPLSAANPEOTTRA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro ability to displace [3H]SCH-58261 from A2A adenosine receptor in Rat
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 525.61, ALogP 3.98, HBA 10, HBD 1, PSA 107.18, QED 0.29
Compound (SMILES): CN(C)C(=O)c1ccc2[nH]c(-c3ccc(Oc4ccccc4)cc3)nc2c1
InChIKey: WCRYXSBNKKJUIN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.41, ALogP 4.72, HBA 3, HBD 1, PSA 58.22, QED 0.57
Compound (SMILES): Cc1ccc(Oc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)cc1
InChIKey: WHOAYMSFKHELFP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 343.39, ALogP 4.43, HBA 3, HBD 2, PSA 81, QED 0.58
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2c(s1)CCCC2
InChIKey: PACZQPQCHDGDJM-PDQYLBCOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 553.73, ALogP 1.56, HBA 7, HBD 4, PSA 155.8, QED 0.13
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)c1nc2ccccc2s1
InChIKey: FDMCANZBBDCMIJ-ZRBLBEILSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 521.69, ALogP 2.91, HBA 7, HBD 3, PSA 117.42, QED 0.25
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(Oc4cc(C(F)(F)F)ccc4F)cc3)nc2c1
InChIKey: RXUCRBVRFILDIS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 415.35, ALogP 5.28, HBA 3, HBD 2, PSA 81, QED 0.45
Compound (SMILES): Cc1ccc(Oc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)cc1C
InChIKey: VRFNSWZSKMEKCH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 357.41, ALogP 4.74, HBA 3, HBD 2, PSA 81, QED 0.55
Compound (SMILES): COc1ccc(Oc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)cc1OC
InChIKey: IBZQSNUHUGJBSE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 389.41, ALogP 4.14, HBA 5, HBD 2, PSA 99.46, QED 0.52
Compound (SMILES): c1ccc2c(NCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: NECDJQNRWSICKG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Dissociation constant for inhibition of fetal bovine serum Acetylcholinesterase
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 464.66, ALogP 7.23, HBA 4, HBD 2, PSA 49.84, QED 0.27
Compound (SMILES): NC(N)=NCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)c1nc2ccccc2s1
InChIKey: XZUXATAIZFXMEK-IZWFHCBGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 535.67, ALogP 1.58, HBA 7, HBD 4, PSA 169.79, QED 0.12
Compound (SMILES): N=C(N)NCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C(=O)c1nc2ccccc2s1
InChIKey: QZSLXLIHMHHPBJ-PDQYLBCOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 599.76, ALogP 2.23, HBA 8, HBD 6, PSA 190.6, QED 0.08
Compound (SMILES): CN[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1)C(c1ccccc1)c1ccccc1
InChIKey: CWBJELZFIFDKMX-ZNMHDLEPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 625.8, ALogP 3.43, HBA 7, HBD 4, PSA 155.8, QED 0.08
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc(CO)cc2s1
InChIKey: JOZFYQFQVKXWOD-NRSZHQCHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 579.73, ALogP 1.33, HBA 8, HBD 5, PSA 176.03, QED 0.09
Compound (SMILES): O=C(Nc1nccs1)c1cscn1
InChIKey: HAODSJCJLHAVEW-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration required against Escherichia coli MetAP1 (150 nM)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 211.27, ALogP 1.85, HBA 5, HBD 1, PSA 54.88, QED 0.82
Compound (SMILES): Cc1ccccc1NC(=O)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIKey: AUZDFHZZRBZEPU-JCYRPKCISA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 437.6, ALogP 5.77, HBA 2, HBD 2, PSA 44.37, QED 0.6
Compound (SMILES): N#Cc1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIKey: ODVYSSIPDMNFIA-JYFHCDHNSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 448.59, ALogP 5.33, HBA 3, HBD 2, PSA 68.16, QED 0.63
Compound (SMILES): OC[C@@H]1NC[C@@H](O)[C@H](O)[C@H]1O
InChIKey: LXBIFEVIBLOUGU-FSIIMWSLSA-N
Target: Alpha-glucosidase (SINGLE PROTEIN), Oryza sativa Japonica Group
UniProt: Q9LGC6
Assay: Inhibitory concentration against rice alpha-glucosidase
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): CN1CCC(=Cc2c[nH]cn2)CC1
InChIKey: QLBRKVWXZLTJGJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-R-methylhistamine binding to SK-N-MC cell membranes expressing human H3 receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 177.25, ALogP 1.52, HBA 2, HBD 1, PSA 31.92, QED 0.7
Compound (SMILES): Fc1ccc2c(c1)CC/C2=C/c1ccncc1
InChIKey: KVRYTKBSTLSXKC-XFXZXTDPSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: In vitro inhibitory concentration against human CYP11B1 expressed in V79 MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 225.27, ALogP 3.71, HBA 1, HBD 0, PSA 12.89, QED 0.72
Compound (SMILES): N#Cc1c(N)nc(SCCO)c(C#N)c1-c1cccc(F)c1
InChIKey: DKTHVMKCQBQDIW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 314.35, ALogP 2.3, HBA 6, HBD 2, PSA 106.72, QED 0.84
Compound (SMILES): N#Cc1c(N)nc(SCCO)c(C#N)c1-c1ccc(F)cc1
InChIKey: WUPCRZWERJUCEX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 314.35, ALogP 2.3, HBA 6, HBD 2, PSA 106.72, QED 0.84
Compound (SMILES): O=C(CN1CCC(N2C(=O)OCc3ccccc32)CC1)Nc1ccc(C(=O)c2ccccc2)cc1
InChIKey: HODVYAZVXJTHON-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of [125I]PYY binding to the rat NPY Y5 receptor in C6 cells
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 469.54, ALogP 4.48, HBA 5, HBD 1, PSA 78.95, QED 0.54
Compound (SMILES): COc1cccc(NC(=O)NC2CCCCC2CN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIKey: YLLQTYFPCPQMDK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 453.6, ALogP 5.47, HBA 3, HBD 2, PSA 53.6, QED 0.58
Compound (SMILES): CC(=O)c1cccc(NC(=O)NC2CCCCC2CN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIKey: KUOOPYAWZGYOPB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 465.61, ALogP 5.66, HBA 3, HBD 2, PSA 61.44, QED 0.52
Compound (SMILES): CC(=O)c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIKey: KUOOPYAWZGYOPB-RPLLCQBOSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 465.61, ALogP 5.66, HBA 3, HBD 2, PSA 61.44, QED 0.52
Compound (SMILES): CCN1CCC(Cc2c[nH]cn2)CC1
InChIKey: JSGQEKDMZYNEIY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-R-methylhistamine binding to SK-N-MC cell membranes expressing human H3 receptor
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 193.29, ALogP 1.68, HBA 2, HBD 1, PSA 31.92, QED 0.79