lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc(Oc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: HITXDHYFOATDFG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse RAW264.7 cells assessed as conversion of L-citrulline to L-arginine incubated for 30 mins by scintillation counting
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 330.73, ALogP 3.95, HBA 6, HBD 0, PSA 66.61, QED 0.72
Compound (SMILES): Cc1cc(NC(=O)c2cc(Cl)cc(Cl)c2O)ccc1Oc1ccc2ccccc2c1
InChIKey: WTJJNONCTDMXKX-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of PARG using [alpha-32P]ADP-ribose polymers after 5 mins by TRAP assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 438.31, ALogP 7.21, HBA 3, HBD 2, PSA 58.56, QED 0.35
Compound (SMILES): Cc1ccc(Oc2ccc(NC(=O)c3cc(Cl)cc(Cl)c3O)cc2Cl)cc1
InChIKey: YYXUKRAFUKDNRZ-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of PARG using [alpha-32P]ADP-ribose polymers after 5 mins by TRAP assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 422.7, ALogP 6.71, HBA 3, HBD 2, PSA 58.56, QED 0.49
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)c(Cl)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: SPLQUSYMPIWKMH-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of PARG using [alpha-32P]ADP-ribose polymers after 5 mins by TRAP assay
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 408.67, ALogP 6.4, HBA 3, HBD 2, PSA 58.56, QED 0.53
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1cc(=O)c2ccccc2o1
InChIKey: JCIMMZUJPKKMRG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B assessed as inhibition of p-tyramine oxidation to p-hydroxyphenyl-acetaldehyde after 15 mins by fluorimetric method
Measurement: IC50 = 41900 nM (pChEMBL 4.380000114440918)
Descriptors: MW 281.27, ALogP 2.75, HBA 4, HBD 2, PSA 79.54, QED 0.71
Compound (SMILES): O=C(Nc1ccc(O)c(O)c1)c1cc(=O)c2ccccc2o1
InChIKey: VKYUNPGRRJCUNW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A assessed as inhibition of p-tyramine oxidation to p-hydroxyphenyl-acetaldehyde after 15 mins by fluorimetric method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 297.27, ALogP 2.46, HBA 5, HBD 3, PSA 99.77, QED 0.5
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1coc2ccccc2c1=O
InChIKey: BCZWYCOIPMQUNI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human microsomal MAO-B expressed in recombinant baculovirus infected insect BTI-TN-5B1-4 cells assessed as reduction in H2O2 production using p-tyramine as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 1382 nM (pChEMBL 5.860000133514404)
Descriptors: MW 281.27, ALogP 2.75, HBA 4, HBD 2, PSA 79.54, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)c2coc3ccccc3c2=O)cc1O
InChIKey: MSBRYHZHOXWBPK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B assessed as inhibition of p-tyramine oxidation to p-hydroxyphenyl-acetaldehyde after 15 mins by fluorimetric method
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 311.29, ALogP 2.76, HBA 5, HBD 2, PSA 88.77, QED 0.78
Compound (SMILES): O=C(Nc1ccc(O)c(O)c1)c1coc2ccccc2c1=O
InChIKey: JABMQYLMUUGRPZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B assessed as inhibition of p-tyramine oxidation to p-hydroxyphenyl-acetaldehyde after 15 mins by fluorimetric method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 297.27, ALogP 2.46, HBA 5, HBD 3, PSA 99.77, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)c2coc3ccccc3c2=O)cc1OC
InChIKey: HEPJKZNAEUBTQL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B assessed as inhibition of p-tyramine oxidation to p-hydroxyphenyl-acetaldehyde after 15 mins by fluorimetric method
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 325.32, ALogP 3.06, HBA 5, HBD 1, PSA 77.77, QED 0.8
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1coc2ccccc2c1=O
InChIKey: JNHOMPJUMGTTSC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 299.71, ALogP 3.7, HBA 3, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1coc2ccccc2c1=O
InChIKey: SBNRGWHWDAJKGL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B assessed as inhibition of p-tyramine oxidation to p-hydroxyphenyl-acetaldehyde after 15 mins by fluorimetric method
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 349.26, ALogP 3.94, HBA 4, HBD 1, PSA 68.54, QED 0.78
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1coc2ccccc2c1=O
InChIKey: ICZSVZVJXCLBRZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B assessed as inhibition of p-tyramine oxidation to p-hydroxyphenyl-acetaldehyde after 15 mins by fluorimetric method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 333.26, ALogP 4.06, HBA 3, HBD 1, PSA 59.31, QED 0.77
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)c1coc2ccccc2c1=O
InChIKey: SYXFWCJPIVTGAE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A assessed as inhibition of p-tyramine oxidation to p-hydroxyphenyl-acetaldehyde after 15 mins by fluorimetric method
Measurement: IC50 = 11110 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.27, ALogP 2.95, HBA 5, HBD 1, PSA 102.45, QED 0.59
Compound (SMILES): O=C(NC1CCCCC1)c1coc2ccccc2c1=O
InChIKey: MSXWVKUAVJKWRK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B assessed as inhibition of p-tyramine oxidation to p-hydroxyphenyl-acetaldehyde after 15 mins by fluorimetric method
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 271.32, ALogP 2.86, HBA 3, HBD 1, PSA 59.31, QED 0.91
Compound (SMILES): CCCNC(=O)c1coc2ccccc2c1=O
InChIKey: BGGILXYAQOCCTB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B assessed as inhibition of p-tyramine oxidation to p-hydroxyphenyl-acetaldehyde after 15 mins by fluorimetric method
Measurement: IC50 = 37690 nM (pChEMBL 4.420000076293945)
Descriptors: MW 231.25, ALogP 1.93, HBA 3, HBD 1, PSA 59.31, QED 0.88
Compound (SMILES): CN1C(=O)c2cccc(CBr)c2C1=O
InChIKey: CJOGYCXBOPEHRL-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay
Measurement: Ki = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 254.08, ALogP 1.81, HBA 2, HBD 0, PSA 37.38, QED 0.57
Compound (SMILES): Cc1cccc2c1C(=O)N(c1cc(C(=O)O)cc(C(=O)O)c1)C2=O
InChIKey: WBSFXCAZEARAAR-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.28, ALogP 2.19, HBA 4, HBD 2, PSA 111.98, QED 0.84
Compound (SMILES): Cc1cccc2c1C(=O)N(CCc1cccs1)C2=O
InChIKey: KGENYTULIBBNAI-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 271.34, ALogP 2.9, HBA 3, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): Cc1cccc2c1C(=O)N(c1ccc(C(F)(F)F)cc1)C2=O
InChIKey: NHOFBXNCUGJYSH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q834R3
Assay: Inhibition of Enterococcus faecalis thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 305.25, ALogP 3.81, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): Cc1cccc2c1C(=O)N(c1ccc(-n3ccnc3)cc1)C2=O
InChIKey: FPFMOPNTWODOHU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q834R3
Assay: Inhibition of Enterococcus faecalis thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 303.32, ALogP 2.98, HBA 4, HBD 0, PSA 55.2, QED 0.68
Compound (SMILES): Cc1cccc2c1C(=O)N(c1nccs1)C2=O
InChIKey: ZTFMOQKUSDGMTP-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q834R3
Assay: Inhibition of Enterococcus faecalis thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 244.28, ALogP 2.25, HBA 4, HBD 0, PSA 50.27, QED 0.72
Compound (SMILES): Cc1cccc2c1C(=O)N(c1ccc(C(=O)NCC(=O)O)cc1)C2=O
InChIKey: MZYABPFLRPVQCK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 338.32, ALogP 1.61, HBA 4, HBD 2, PSA 103.78, QED 0.82
Compound (SMILES): Cc1cccc2c1C(=O)N(c1cccc(O)c1)C2=O
InChIKey: OXJZJAMMQBYOSE-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q834R3
Assay: Inhibition of Enterococcus faecalis thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay
Measurement: Ki = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 253.26, ALogP 2.5, HBA 3, HBD 1, PSA 57.61, QED 0.79
Compound (SMILES): Cc1cccc2c1C(=O)N(c1cccc(C(=O)O)c1)C2=O
InChIKey: RWZVTXBSVCIXKL-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 281.27, ALogP 2.49, HBA 3, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): Cc1cccc2c1C(=O)N(c1cccc3[nH]ccc13)C2=O
InChIKey: VZLZJPCGUVOZIW-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q834R3
Assay: Inhibition of Enterococcus faecalis thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 276.3, ALogP 3.28, HBA 2, HBD 1, PSA 53.17, QED 0.69
Compound (SMILES): Cc1cc(N2C(=O)c3cccc(C)c3C2=O)ccc1N1C(=O)c2ccc(Cl)cc2C1=O
InChIKey: ZOVIMCLOMAFIEP-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 430.85, ALogP 4.56, HBA 4, HBD 0, PSA 74.76, QED 0.56
Compound (SMILES): Cc1cccc2c1C(=O)N(c1ccc(C(=N)N)cc1)C2=O.Cl
InChIKey: RAMZBLIVAVVELY-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 279.3, ALogP 2.08, HBA 3, HBD 2, PSA 87.25, QED 0.5
Compound (SMILES): CN1C(=O)c2cccc(CNc3ccc(C(=O)O)cn3)c2C1=O
InChIKey: UVVXUGHJMOMOHE-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 311.3, ALogP 1.62, HBA 5, HBD 2, PSA 99.6, QED 0.83
Compound (SMILES): CCOC(=O)c1ccc(NCc2cccc3c2C(=O)N(C)C3=O)cc1
InChIKey: RXFOPDYIWLCMBL-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 338.36, ALogP 2.7, HBA 5, HBD 1, PSA 75.71, QED 0.67
Compound (SMILES): COCCCNCc1cccc2c1C(=O)N(C)C2=O
InChIKey: WOTSMAYDLJQZRG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 262.31, ALogP 1.04, HBA 4, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): CN1C(=O)c2cccc(CNCCc3cccs3)c2C1=O
InChIKey: GRJMFXVNIFVRPC-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 300.38, ALogP 2.31, HBA 4, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): CN1C(=O)c2cccc(CNc3ccc(S(=O)(=O)O)cc3)c2C1=O
InChIKey: NAQUVHWUZDATLO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 346.36, ALogP 1.77, HBA 5, HBD 2, PSA 103.78, QED 0.65
Compound (SMILES): CN1C(=O)c2cccc(CNc3ccc(C(=O)c4ccccc4)cc3)c2C1=O
InChIKey: ZTALTEOKMBJIJS-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.41, ALogP 3.76, HBA 4, HBD 1, PSA 66.48, QED 0.55
Compound (SMILES): CN1C(=O)c2cccc(CNc3ccc(C#N)cc3)c2C1=O
InChIKey: DNKLULPQXRBPBC-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 291.31, ALogP 2.4, HBA 4, HBD 1, PSA 73.2, QED 0.88
Compound (SMILES): CN1C(=O)c2cccc(CNc3ccc([N+](=O)[O-])c4ccccc34)c2C1=O
InChIKey: KEQYAJRFPIOSLV-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 361.36, ALogP 3.59, HBA 5, HBD 1, PSA 92.55, QED 0.44
Compound (SMILES): CN1C(=O)c2cccc(CNCCP(=O)(O)O)c2C1=O
InChIKey: NZAAEBSOVZXTTH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 298.24, ALogP 0.18, HBA 4, HBD 3, PSA 106.94, QED 0.41
Compound (SMILES): CN1C(=O)c2cccc(CNc3cccc(S(N)(=O)=O)c3)c2C1=O
InChIKey: DBTIHIWSZZEIFP-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 345.38, ALogP 1.17, HBA 5, HBD 2, PSA 109.57, QED 0.81
Compound (SMILES): CC12C=CC(O1)C1C(=O)N(c3ccc(S(=O)(=O)N/N=C/c4ccc(Cl)cc4)cc3)C(=O)C12
InChIKey: PCDNVBHWAJQJCZ-WYMPLXKRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenylphosphate as substrate measured for 10 mins by ELISA plate spectrophotometric analysis
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 471.92, ALogP 2.49, HBA 6, HBD 1, PSA 105.14, QED 0.31
Compound (SMILES): O=C1c2cccc3c(Cl)ccc(c23)C(=O)N1Cc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: CONRDYIJKBCZOD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase YopH (SINGLE PROTEIN), Yersinia enterocolitica
UniProt: P15273
Assay: Noncompetitive inhibition of Yersinia enterocolitica recombinant YopH using pNPP as substrate after 10 mins by Line-weaver Burk plot analysis
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 470.93, ALogP 3.31, HBA 5, HBD 0, PSA 83.99, QED 0.55
Compound (SMILES): Cc1c(C(=O)NC(C)(C)c2nnn(C)n2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ROPKCECBRJJLAV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor at pH 7.4 after 1 hr by liquid scintillation counting
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 504.81, ALogP 5, HBA 7, HBD 1, PSA 90.52, QED 0.41
Compound (SMILES): CCc1c(C(=O)NC(C)(C)c2nnn(C)n2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: GHRLTVNPXCKSEL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor at pH 7.4 after 1 hr by liquid scintillation counting
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 518.84, ALogP 5.25, HBA 7, HBD 1, PSA 90.52, QED 0.38
Compound (SMILES): Cc1c(C(=O)NC(C)(C)c2nnnn2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: IFSKMACZRZQKLF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor at pH 7.4 after 1 hr by liquid scintillation counting
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 504.81, ALogP 5, HBA 7, HBD 1, PSA 90.52, QED 0.41
Compound (SMILES): CCc1c(C(=O)NC(C)(C)c2nnnn2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: BPZSKHBMNJRFEM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor at pH 7.4 after 1 hr by liquid scintillation counting
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 518.84, ALogP 5.25, HBA 7, HBD 1, PSA 90.52, QED 0.38
Compound (SMILES): CCc1c(C(=O)NC(C)(C)c2nnnn2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: LCAYGPOPSAANGJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor at pH 7.4 after 1 hr by liquid scintillation counting
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 563.29, ALogP 5.36, HBA 7, HBD 1, PSA 90.52, QED 0.34
Compound (SMILES): CCCS(=O)(=O)Oc1ccc(-c2c(C)c(C(=O)NC(C)(C)c3nnnn3C)nn2-c2ccc(Cl)cc2Cl)cc1
InChIKey: MPJYEIAGWRZXJX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor at pH 7.4 after 1 hr by liquid scintillation counting
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 592.51, ALogP 4.46, HBA 10, HBD 1, PSA 133.89, QED 0.28
Compound (SMILES): CCc1c(C(=O)NC(C)(C)c2nnnn2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#N)cc1
InChIKey: RWJPDSWLBLOJML-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor at pH 7.4 after 1 hr by liquid scintillation counting
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 509.4, ALogP 4.47, HBA 8, HBD 1, PSA 114.31, QED 0.41
Compound (SMILES): CCc1c(C(=O)NC(C)(C)c2nnnn2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(OC)cc1
InChIKey: GRBOPCPDWXEHRB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor at pH 7.4 after 1 hr by liquid scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 514.42, ALogP 4.61, HBA 8, HBD 1, PSA 99.75, QED 0.39
Compound (SMILES): CCOC(=O)c1ccc(-c2c(CC)c(C(=O)NC(C)(C)c3nnnn3C)nn2-c2ccc(Cl)cc2Cl)cc1
InChIKey: NCYJNUXJQFKCNT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor at pH 7.4 after 1 hr by liquid scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 556.45, ALogP 4.77, HBA 9, HBD 1, PSA 116.82, QED 0.31
Compound (SMILES): CCc1c(C(=O)NC(C)(C)c2nnnn2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(OCC(=O)O)cc1
InChIKey: DBKCWYUJODQIEJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor at pH 7.4 after 1 hr by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 558.43, ALogP 4.06, HBA 9, HBD 2, PSA 137.05, QED 0.31
Compound (SMILES): CC(=O)O.O=c1ccn(-c2cccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)c2)c(=O)[nH]1
InChIKey: RJDWAMSJHJOIQV-YCBFMBTMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 525.65, ALogP 2.95, HBA 8, HBD 5, PSA 136.81, QED 0.17
Compound (SMILES): CC(=O)O.O=C1CNC(=O)N1c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: FWSOSXZYQJPGKV-SNYZSRNZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 513.64, ALogP 3.16, HBA 7, HBD 5, PSA 131.36, QED 0.16
Compound (SMILES): CC(=O)O.O=C1CNC(=O)N1c1ccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc1
InChIKey: RXMXKEUHBMFLTJ-SNYZSRNZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 513.64, ALogP 3.16, HBA 7, HBD 5, PSA 131.36, QED 0.16
Compound (SMILES): O=C1CNC(=O)N1c1ccccc1CCCCOCCCCCCNC[C@H](O)c1ccc(O)c(CO)c1
InChIKey: GJLISRCTOUPOQN-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 513.64, ALogP 3.16, HBA 7, HBD 5, PSA 131.36, QED 0.16
Compound (SMILES): CC(=O)O.CC1(C)NC(=O)N(c2cccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)c2)C1=O
InChIKey: ZEYCZRIYUSTZBN-YCBFMBTMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 541.69, ALogP 3.94, HBA 7, HBD 5, PSA 131.36, QED 0.15
Compound (SMILES): CC(=O)O.O=C1CN(c2cccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)c2)C(=O)N1
InChIKey: MANYGYLFJSXIDV-SNYZSRNZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 513.64, ALogP 3.16, HBA 7, HBD 5, PSA 131.36, QED 0.16
Compound (SMILES): CC(=O)O.O=C1CNC(=O)N1Cc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: YRHXWEBFYLMDDL-YCBFMBTMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 527.66, ALogP 3.16, HBA 7, HBD 5, PSA 131.36, QED 0.15
Compound (SMILES): CC(=O)O.O=C1CN(Cc2cccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)c2)C(=O)N1
InChIKey: WGAMYTRJCLBYON-YCBFMBTMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 527.66, ALogP 3.16, HBA 7, HBD 5, PSA 131.36, QED 0.15
Compound (SMILES): O=C1NC(=O)N(Cc2cccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)c2)C1=O.O=CO
InChIKey: UNYLFZSGSBJEFG-SNYZSRNZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 541.65, ALogP 2.69, HBA 8, HBD 5, PSA 148.43, QED 0.11
Compound (SMILES): CC(=O)O.NC(=O)CN1C(=O)CN(c2cccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)c2)C1=O
InChIKey: XDGCBYWWQLLSJP-YCBFMBTMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 570.69, ALogP 2.36, HBA 8, HBD 5, PSA 165.66, QED 0.13
Compound (SMILES): O=c1cc[nH]c(=O)n1-c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: SCMBTOKLELJQBE-MHZLTWQESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 525.65, ALogP 2.95, HBA 8, HBD 5, PSA 136.81, QED 0.17
Compound (SMILES): CC(=O)O.O=c1cc[nH]c(=O)n1-c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: RRPQQYIUHJBCDN-YCBFMBTMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta2 receptor in guinea pig trachea assessed as inhibition of electrically-stimulated contraction
Measurement: EC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 525.65, ALogP 2.95, HBA 8, HBD 5, PSA 136.81, QED 0.17
Compound (SMILES): O=C(O)CNC(=O)Nc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: GUDHUVPJKZWKRO-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 531.65, ALogP 3.31, HBA 7, HBD 7, PSA 160.38, QED 0.14
Compound (SMILES): CC(=O)O.O=C(O)CNC(=O)Nc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: QYKFPSNZTVROOP-SNYZSRNZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta2 receptor in guinea pig trachea assessed as inhibition of electrically-stimulated contraction
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 531.65, ALogP 3.31, HBA 7, HBD 7, PSA 160.38, QED 0.14
Compound (SMILES): C=CCc1cc(NC(C)=O)c(O)c(-c2ccc(OC)c(CC=C)c2)c1
InChIKey: KNYQXFHNRYTONS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Allosteric modulation of GABAAalpha1beta2gamma2s receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induced chloride current by two-microelectrode voltage-clamp method
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 337.42, ALogP 4.48, HBA 3, HBD 2, PSA 58.56, QED 0.58
Compound (SMILES): Cn1nnnc1C(C)(C)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(Cl)ccc1-2
InChIKey: GDXMWQACVJPRPM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor at pH 7.4 after 1 hr by liquid scintillation counting
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 530.85, ALogP 5.18, HBA 7, HBD 1, PSA 90.52, QED 0.39
Compound (SMILES): Cc1csc(C(C)(C)NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)n1
InChIKey: FODNDHMLRJASCY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor at pH 7.4 after 1 hr by liquid scintillation counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 519.89, ALogP 7.24, HBA 5, HBD 1, PSA 59.81, QED 0.3
Compound (SMILES): Cc1c(C(=O)NC(C)(C)c2nc(C(F)(F)F)cs2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: QDXSMHLBKKATSE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor at pH 7.4 after 1 hr by liquid scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 573.86, ALogP 7.95, HBA 5, HBD 1, PSA 59.81, QED 0.26
Compound (SMILES): CCOC(=O)c1sc(C(C)(C)NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nc1C
InChIKey: RKMNPSNYAXIHRP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor at pH 7.4 after 1 hr by liquid scintillation counting
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 591.95, ALogP 7.41, HBA 7, HBD 1, PSA 86.11, QED 0.23
Compound (SMILES): CCOC(=O)Cc1csc(C(C)(C)NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)n1
InChIKey: HAMSVXYTMRSTTH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor at pH 7.4 after 1 hr by liquid scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 591.95, ALogP 7.04, HBA 7, HBD 1, PSA 86.11, QED 0.22
Compound (SMILES): Cc1ncc(C(C)(C)NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)s1
InChIKey: VGYKEHPIJGRBMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor at pH 7.4 after 1 hr by liquid scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 519.89, ALogP 7.24, HBA 5, HBD 1, PSA 59.81, QED 0.3
Compound (SMILES): Cc1c(C(=O)NC(C)(C)c2cn3cccnc3n2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: QSTHAGFENXYMMQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor at pH 7.4 after 1 hr by liquid scintillation counting
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 539.85, ALogP 6.52, HBA 6, HBD 1, PSA 77.11, QED 0.28
Compound (SMILES): Cc1c(C(=O)NC(C)(C)c2cn3ccsc3n2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: QYDGSINBIBVZNX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor at pH 7.4 after 1 hr by liquid scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 544.9, ALogP 7.18, HBA 6, HBD 1, PSA 64.22, QED 0.25
Compound (SMILES): Cc1c(C(=O)NC(C)(C)c2cn3cc(Cl)ccc3n2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: XZPVDONQRPFNLH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor at pH 7.4 after 1 hr by liquid scintillation counting
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 573.31, ALogP 7.77, HBA 5, HBD 1, PSA 64.22, QED 0.23
Compound (SMILES): Cc1c(C(=O)NC(C)(C)c2cn3cc(C(F)(F)F)ccc3n2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: LQKSYNNVCNESKD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor at pH 7.4 after 1 hr by liquid scintillation counting
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 606.86, ALogP 8.14, HBA 5, HBD 1, PSA 64.22, QED 0.22
Compound (SMILES): Cc1nc(C(C)(C)NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)no1
InChIKey: XNHPYSWRNAWJIW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor at pH 7.4 after 1 hr by liquid scintillation counting
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 504.81, ALogP 6.16, HBA 6, HBD 1, PSA 85.84, QED 0.35
Compound (SMILES): Cc1c(C(=O)NC(C)(C)c2noc(C(F)(F)F)n2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: GUHMEUOIWFHHMS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor at pH 7.4 after 1 hr by liquid scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 558.78, ALogP 6.87, HBA 6, HBD 1, PSA 85.84, QED 0.29
Compound (SMILES): Cc1c(C(=O)NC(C)(C)c2nnc(C(F)(F)F)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: WIKWLSZGWXKOSB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor at pH 7.4 after 1 hr by liquid scintillation counting
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 558.78, ALogP 6.87, HBA 6, HBD 1, PSA 85.84, QED 0.29
Compound (SMILES): CCC(C)(NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C)c1noc(C(F)(F)F)n1
InChIKey: YFVCBZIAVQCGEH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor at pH 7.4 after 1 hr by liquid scintillation counting
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 572.8, ALogP 7.26, HBA 6, HBD 1, PSA 85.84, QED 0.26
Compound (SMILES): Cc1c(C(=O)NC2(c3noc(C(F)(F)F)n3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: CQUMEMWAFGKJMA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor at pH 7.4 after 1 hr by liquid scintillation counting
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 556.76, ALogP 6.63, HBA 6, HBD 1, PSA 85.84, QED 0.3
Compound (SMILES): Cc1c(C(=O)NC2(c3noc(C(F)(F)F)n3)CCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: GVRGFGKSULEWRE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor at pH 7.4 after 1 hr by liquid scintillation counting
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 570.79, ALogP 7.02, HBA 6, HBD 1, PSA 85.84, QED 0.28
Compound (SMILES): CC(C)(NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1CO)c1noc(C(F)(F)F)n1
InChIKey: ZROUTFNRVAQKHJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor at pH 7.4 after 1 hr by liquid scintillation counting
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 574.77, ALogP 6.06, HBA 7, HBD 2, PSA 106.07, QED 0.29
Compound (SMILES): COCc1c(C(=O)NC(C)(C)c2noc(C(F)(F)F)n2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: XCGODPFEVXNLKZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor at pH 7.4 after 1 hr by liquid scintillation counting
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 588.8, ALogP 6.71, HBA 7, HBD 1, PSA 95.07, QED 0.26
Compound (SMILES): O=C(NC1(c2noc(C(F)(F)F)n2)CC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1CO
InChIKey: UHNYVMPVCBVDPW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor at pH 7.4 after 1 hr by liquid scintillation counting
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 572.76, ALogP 5.81, HBA 7, HBD 2, PSA 106.07, QED 0.3
Compound (SMILES): CCOC(=O)c1c(C(=O)NC2(c3noc(C(F)(F)F)n3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: PMTPGJNISXZFDH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor at pH 7.4 after 1 hr by liquid scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 614.8, ALogP 6.5, HBA 8, HBD 1, PSA 112.14, QED 0.24
Compound (SMILES): CCc1c(C(=O)NC(C)(C)c2nnnn2C)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: YJTCBNJWODURLC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor at pH 7.4 after 1 hr by liquid scintillation counting
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 518.84, ALogP 5.25, HBA 7, HBD 1, PSA 90.52, QED 0.38
Compound (SMILES): CCc1c(C(=O)NC(C)(C)c2noc(C(F)(F)F)n2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: UTPSSUNQHPZNFP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor at pH 7.4 after 1 hr by liquid scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 572.8, ALogP 7.13, HBA 6, HBD 1, PSA 85.84, QED 0.27
Compound (SMILES): CC(C)(NC(=O)c1cn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)n1)c1noc(C(F)(F)F)n1
InChIKey: CRPGGMKOPVKDQA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor at pH 7.4 after 1 hr by liquid scintillation counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 544.75, ALogP 6.57, HBA 6, HBD 1, PSA 85.84, QED 0.31
Compound (SMILES): CC(C)(NC(=O)c1cn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)n1)c1nnc(C(F)(F)F)o1
InChIKey: UZCLVZPORSIPDX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor at pH 7.4 after 1 hr by liquid scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 544.75, ALogP 6.57, HBA 6, HBD 1, PSA 85.84, QED 0.31
Compound (SMILES): CCOC1Oc2ccccc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: AVQUFASKLOBGCJ-RVDMUPIBSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney intestinal alkaline phosphatase using p-NPP as substrate treated 10 mins before substrate addition measured after 30 mins by spectrophotometric assay
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 374.42, ALogP 2.27, HBA 6, HBD 2, PSA 107.72, QED 0.78
Compound (SMILES): CCOC1Oc2ccc(F)cc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: GMAPJYNXPOYDQD-XNTDXEJSSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of bovine intestinal alkaline phosphatase using p-NPP as substrate treated 10 mins before substrate addition measured after 30 mins by spectrophotometric assay
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 392.41, ALogP 2.41, HBA 6, HBD 2, PSA 107.72, QED 0.76
Compound (SMILES): CCOC1Oc2ccc(Br)cc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: ZLJCFTUDTCNCIE-XNTDXEJSSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney intestinal alkaline phosphatase using p-NPP as substrate treated 10 mins before substrate addition measured after 30 mins by spectrophotometric assay
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 453.31, ALogP 3.03, HBA 6, HBD 2, PSA 107.72, QED 0.67
Compound (SMILES): CCOC1Oc2c(Br)cc(Br)cc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: BMWXCQVVGGWPAJ-NTEUORMPSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney intestinal alkaline phosphatase using p-NPP as substrate treated 10 mins before substrate addition measured after 30 mins by spectrophotometric assay
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 532.21, ALogP 3.79, HBA 6, HBD 2, PSA 107.72, QED 0.57
Compound (SMILES): CCOC1Oc2ccc(CC)cc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: AEOQFFWBLRQMRT-SFQUDFHCSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 402.47, ALogP 2.83, HBA 6, HBD 2, PSA 107.72, QED 0.72
Compound (SMILES): CCOC1Oc2ccccc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1
InChIKey: PCLVYHGTWPWKOS-RVDMUPIBSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney intestinal alkaline phosphatase using p-NPP as substrate treated 10 mins before substrate addition measured after 30 mins by spectrophotometric assay
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 374.42, ALogP 2.27, HBA 6, HBD 2, PSA 107.72, QED 0.78
Compound (SMILES): CCOC1Oc2ccc(F)cc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1
InChIKey: VTBRCVNACGXQSS-XNTDXEJSSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney intestinal alkaline phosphatase using p-NPP as substrate treated 10 mins before substrate addition measured after 30 mins by spectrophotometric assay
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 392.41, ALogP 2.41, HBA 6, HBD 2, PSA 107.72, QED 0.76
Compound (SMILES): CCOC1Oc2ccc(Br)cc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1
InChIKey: FWJDDEMXVNVQHV-XNTDXEJSSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins
Measurement: IC50 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 453.31, ALogP 3.03, HBA 6, HBD 2, PSA 107.72, QED 0.67
Compound (SMILES): CCOC1Oc2c(Br)cc(Br)cc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1
InChIKey: BYWWNLANJFIBNO-NTEUORMPSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 532.21, ALogP 3.79, HBA 6, HBD 2, PSA 107.72, QED 0.57
Compound (SMILES): CCOC1Oc2ccc(CC)cc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1
InChIKey: SJUQOBSRKBCWFE-SFQUDFHCSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney intestinal alkaline phosphatase using p-NPP as substrate treated 10 mins before substrate addition measured after 30 mins by spectrophotometric assay
Measurement: Ki = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 402.47, ALogP 2.83, HBA 6, HBD 2, PSA 107.72, QED 0.72
Compound (SMILES): COC(=O)c1cc(-c2ccc(OC)cc2)nc2ccc(Cl)cc12
InChIKey: CPMJNVKBLVPGNQ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic sPLA2 using 1,2-dimyristoyl-sn-glycero-3-phosphocholine substrate after 5 mins by continuous fluorescence assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 327.77, ALogP 4.35, HBA 4, HBD 0, PSA 48.42, QED 0.67
Compound (SMILES): COC(=O)c1cc(CCc2ccccc2)nc2ccc(Cl)cc12
InChIKey: WJKVHXSDPAYRCK-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic sPLA2 using 1,2-dimyristoyl-sn-glycero-3-phosphocholine substrate after 5 mins by continuous fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 325.8, ALogP 4.46, HBA 3, HBD 0, PSA 39.19, QED 0.66
Compound (SMILES): COC(=O)c1c(-c2ccccc2)c(C)nc2ccc(Cl)cc12
InChIKey: AQKWWWQEGJMHRF-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic sPLA2 using 1,2-dimyristoyl-sn-glycero-3-phosphocholine substrate after 5 mins by continuous fluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 311.77, ALogP 4.65, HBA 3, HBD 0, PSA 39.19, QED 0.65
Compound (SMILES): COC(=O)c1c(Cc2ccccc2)c(C)nc2ccc(Cl)cc12
InChIKey: AUJCMJBMZJWGMW-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic sPLA2 using 1,2-dimyristoyl-sn-glycero-3-phosphocholine substrate after 5 mins by continuous fluorescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 325.8, ALogP 4.57, HBA 3, HBD 0, PSA 39.19, QED 0.66
Compound (SMILES): COC(=O)c1cc(Cc2ccccc2OC)nc2ccc(F)cc12
InChIKey: LWSBSOKRBMQOPC-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic sPLA2 using 1,2-dimyristoyl-sn-glycero-3-phosphocholine substrate after 5 mins by continuous fluorescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 325.34, ALogP 3.76, HBA 4, HBD 0, PSA 48.42, QED 0.69
Compound (SMILES): COC(=O)c1cc(-c2ccc(OC)cc2)nc2ccc(F)cc12
InChIKey: MBZIDXPRRBBLOB-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic sPLA2 using 1,2-dimyristoyl-sn-glycero-3-phosphocholine substrate after 5 mins by continuous fluorescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 311.31, ALogP 3.84, HBA 4, HBD 0, PSA 48.42, QED 0.69
Compound (SMILES): COC(=O)c1c(Cc2ccccc2)c(C)nc2ccc(F)cc12
InChIKey: WQHZVFNSSHITPE-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic sPLA2 using 1,2-dimyristoyl-sn-glycero-3-phosphocholine substrate after 5 mins by continuous fluorescence assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.34, ALogP 4.06, HBA 3, HBD 0, PSA 39.19, QED 0.68
Compound (SMILES): COC(=O)c1cc(CCc2ccccc2)nc2ccc(F)cc12
InChIKey: UFLNCLSQOBKUJQ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic sPLA2 using 1,2-dimyristoyl-sn-glycero-3-phosphocholine substrate after 5 mins by continuous fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 309.34, ALogP 3.95, HBA 3, HBD 0, PSA 39.19, QED 0.69
Compound (SMILES): COC(=O)c1c(Cc2ccccc2)c(C)nc2ccc(OC)cc12
InChIKey: JKUNSSDEFZFWAJ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic sPLA2 using 1,2-dimyristoyl-sn-glycero-3-phosphocholine substrate after 5 mins by continuous fluorescence assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 321.38, ALogP 3.93, HBA 4, HBD 0, PSA 48.42, QED 0.68