lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ncccc1[C@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)C1CC1
InChIKey: LNXSSTKGTQNUBH-CQSZACIVSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) by HTRF assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 350.36, ALogP 3.71, HBA 6, HBD 2, PSA 92.52, QED 0.53
Compound (SMILES): Fc1cnccc1[C@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)C1CC1
InChIKey: RYHDTMIFZDAZSM-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.36, ALogP 3.71, HBA 6, HBD 2, PSA 92.52, QED 0.57
Compound (SMILES): Fc1ccccc1[C@H](Nc1nnc(-c2c[nH]c3ncncc23)o1)C1CC1
InChIKey: VWWJMBYBXMDFAV-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.36, ALogP 3.71, HBA 6, HBD 2, PSA 92.52, QED 0.57
Compound (SMILES): Fc1ccc2c(-c3nnc(N[C@@H](c4cccnc4F)C4CC4)o3)c[nH]c2n1
InChIKey: OIBUTVCVLWVDLE-CQSZACIVSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.35, ALogP 3.85, HBA 6, HBD 2, PSA 92.52, QED 0.52
Compound (SMILES): Fc1cnc2[nH]cc(-c3nnc(N[C@@H](c4cccnc4F)C4CC4)o3)c2c1
InChIKey: KSGGOJKIGSSSBJ-CQSZACIVSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) by HTRF assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 368.35, ALogP 3.85, HBA 6, HBD 2, PSA 92.52, QED 0.52
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2cc(Nc3ccccc3)ccc2o1
InChIKey: AHZDKAHWBPAHKQ-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 451.53, ALogP 5, HBA 8, HBD 3, PSA 106.82, QED 0.34
Compound (SMILES): CCCCNc1ccc2oc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)nc2c1
InChIKey: FAHDSBANJPFVTN-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 431.54, ALogP 4.47, HBA 8, HBD 3, PSA 106.82, QED 0.37
Compound (SMILES): CN(C)c1ccc2oc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)nc2c1
InChIKey: STHAFSMHLFJSMB-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 8270 nM (pChEMBL 5.079999923706055)
Descriptors: MW 403.49, ALogP 3.33, HBA 8, HBD 2, PSA 98.03, QED 0.54
Compound (SMILES): CCCNc1ccc2oc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)nc2c1
InChIKey: QCQKRWMJIVIVGJ-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 417.52, ALogP 4.08, HBA 8, HBD 3, PSA 106.82, QED 0.43
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2cc(-c3ccccc3)ccc2o1
InChIKey: UDDROBNDWLLXDO-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.52, ALogP 4.93, HBA 7, HBD 2, PSA 94.79, QED 0.41
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(N3CCCCC3)cc2o1
InChIKey: KOFLROBFWSBBOV-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 443.56, ALogP 4.25, HBA 8, HBD 2, PSA 98.03, QED 0.49
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(N3CCOCC3)cc2o1
InChIKey: LTLLZDPWFKVOQY-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 445.53, ALogP 3.1, HBA 9, HBD 2, PSA 107.26, QED 0.49
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(N3CCCC3)cc2o1
InChIKey: MWVKLRSIDOXBSE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 429.53, ALogP 3.86, HBA 8, HBD 2, PSA 98.03, QED 0.51
Compound (SMILES): CC(C)Nc1ccc2nc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)oc2c1
InChIKey: ZNTCCLWRVCGLRP-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.52, ALogP 4.08, HBA 8, HBD 3, PSA 106.82, QED 0.45
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2o1
InChIKey: ITOQWVVUZABKRD-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 587.53, ALogP 7.04, HBA 8, HBD 3, PSA 106.82, QED 0.19
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(Nc3c(F)cccc3F)cc2o1
InChIKey: FVCAMGUDRXQXPS-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 487.51, ALogP 5.28, HBA 8, HBD 3, PSA 106.82, QED 0.31
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(Nc3cc(F)cc(F)c3)cc2o1
InChIKey: IYXCRAWEAJHSON-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 487.51, ALogP 5.28, HBA 8, HBD 3, PSA 106.82, QED 0.31
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(-c3cn[nH]c3)cc2o1
InChIKey: FWWNOODAUDEKQB-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 426.48, ALogP 3.65, HBA 8, HBD 3, PSA 123.47, QED 0.4
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(OCc3ccccc3)cc2o1
InChIKey: NGMYMNZQXUETFT-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.55, ALogP 4.84, HBA 8, HBD 2, PSA 104.02, QED 0.37
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(Oc3ccccc3)cc2o1
InChIKey: NOOAMZJSIXZYCJ-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.52, ALogP 5.05, HBA 8, HBD 2, PSA 104.02, QED 0.38
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(-c3ccc4[nH]ncc4c3)cc2o1
InChIKey: DATHGWZCHIMJHT-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 476.54, ALogP 4.8, HBA 8, HBD 3, PSA 123.47, QED 0.33
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(OCc3ccc(F)cc3)cc2o1
InChIKey: ICUJBWBOFMJABJ-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 484.54, ALogP 4.98, HBA 8, HBD 2, PSA 104.02, QED 0.35
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(Oc3ccc(F)cc3)cc2o1
InChIKey: YDPJBCGCRBWWKA-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.51, ALogP 5.19, HBA 8, HBD 2, PSA 104.02, QED 0.36
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(Oc3cc(Cl)ccn3)cc2o1
InChIKey: VWVQOGBGGJDYID-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 487.95, ALogP 5.1, HBA 9, HBD 2, PSA 116.91, QED 0.35
Compound (SMILES): N#Cc1ccnc(Oc2ccc3nc(-c4cc(-c5cnn(C6CCNCC6)c5)cnc4N)oc3c2)c1
InChIKey: MGTOXTLKZHLOTG-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 478.52, ALogP 4.32, HBA 10, HBD 2, PSA 140.7, QED 0.38
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(Oc3ccc(-c4ccccc4)nn3)cc2o1
InChIKey: KZBLGKXJZXZAEJ-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 530.59, ALogP 5.51, HBA 10, HBD 2, PSA 129.8, QED 0.29
Compound (SMILES): CCN(CC)c1ccc(/C=C2\COc3cc(OCCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3C2=O)cc1
InChIKey: FJJVJSGECIQSID-XLVZBRSZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman method
Measurement: IC50 = 693.3 nM (pChEMBL 6.159999847412109)
Descriptors: MW 603.81, ALogP 8.67, HBA 6, HBD 1, PSA 63.69, QED 0.12
Compound (SMILES): COc1cccc(/C=C2\COc3cc(OCCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3C2=O)c1
InChIKey: IUDSOGKFUABNFH-YYADALCUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman method
Measurement: IC50 = 47.1 nM (pChEMBL 7.329999923706055)
Descriptors: MW 562.71, ALogP 7.83, HBA 6, HBD 1, PSA 69.68, QED 0.15
Compound (SMILES): COc1ccccc1/C=C1\COc2cc(OCCCCCCNc3c4c(nc5ccccc35)CCCC4)ccc2C1=O
InChIKey: JTRTUJZYMCZUFS-XTCLZLMSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman method
Measurement: IC50 = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 562.71, ALogP 7.83, HBA 6, HBD 1, PSA 69.68, QED 0.15
Compound (SMILES): COc1ccc(/C=C2\COc3cc(OCCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3C2=O)cc1OC
InChIKey: VSPGZOQDCVJWLW-YYADALCUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman method
Measurement: IC50 = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 592.74, ALogP 7.84, HBA 7, HBD 1, PSA 78.91, QED 0.13
Compound (SMILES): COc1cc(/C=C2\COc3cc(OCCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3C2=O)cc(OC)c1OC
InChIKey: LEYSKBUXJHEJRR-LHLOQNFPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman method
Measurement: IC50 = 106.1 nM (pChEMBL 6.96999979019165)
Descriptors: MW 622.76, ALogP 7.85, HBA 8, HBD 1, PSA 88.14, QED 0.12
Compound (SMILES): COc1ccc(/C=C2\COc3cc(OCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)ccc3C2=O)cc1
InChIKey: HMSFDXCISPMZNG-LKUDQCMESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman method
Measurement: IC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 597.16, ALogP 8.49, HBA 6, HBD 1, PSA 69.68, QED 0.14
Compound (SMILES): COc1ccc(/C=C2\COc3cc(OCCCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)ccc3C2=O)cc1
InChIKey: HQFRITYNDMDAOQ-HPNDGRJYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman method
Measurement: IC50 = 612.5 nM (pChEMBL 6.210000038146973)
Descriptors: MW 625.21, ALogP 9.27, HBA 6, HBD 1, PSA 69.68, QED 0.12
Compound (SMILES): COc1ccc(CC2COc3cc(OCCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3C2=O)cc1
InChIKey: VPASMJLIZUECKG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman method
Measurement: IC50 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 564.73, ALogP 7.61, HBA 6, HBD 1, PSA 69.68, QED 0.18
Compound (SMILES): COc1ccc(/C=C2\COc3cc(OCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3C2=O)cc1
InChIKey: SKUMQRLMZICTHQ-NJNXFGOHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytic AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman method
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 548.68, ALogP 7.44, HBA 6, HBD 1, PSA 69.68, QED 0.16
Compound (SMILES): COc1ccc(/C=C2\COc3cc(OCCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3C2=O)cc1
InChIKey: CBIYVBDPTVOIOY-XTCLZLMSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytic AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman method
Measurement: IC50 = 156.8 nM (pChEMBL 6.800000190734863)
Descriptors: MW 562.71, ALogP 7.83, HBA 6, HBD 1, PSA 69.68, QED 0.15
Compound (SMILES): COc1ccc(/C=C2\COc3cc(OCCCCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3C2=O)cc1
InChIKey: NJHSCOWKTJHWBT-ZZIIXHQDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytic AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman method
Measurement: IC50 = 121.6 nM (pChEMBL 6.920000076293945)
Descriptors: MW 590.76, ALogP 8.61, HBA 6, HBD 1, PSA 69.68, QED 0.12
Compound (SMILES): COc1ccc(/C=C2\COc3cc(OCCCCCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3C2=O)cc1
InChIKey: ADKCNMZUCJXVBJ-XLVZBRSZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman method
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 604.79, ALogP 9, HBA 6, HBD 1, PSA 69.68, QED 0.11
Compound (SMILES): COc1ccc(/C=C2\COc3cc(OCCCCCCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3C2=O)cc1
InChIKey: QEHOEIHANFQPNX-URGPHPNLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman method
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 618.82, ALogP 9.39, HBA 6, HBD 1, PSA 69.68, QED 0.11
Compound (SMILES): CN(C)c1ccc(/C=C2\COc3cc(OCCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3C2=O)cc1
InChIKey: RIFNFKMDIZEHMV-SLEBQGDGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman method
Measurement: IC50 = 65.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 575.75, ALogP 7.89, HBA 6, HBD 1, PSA 63.69, QED 0.14
Compound (SMILES): Cc1ccc(/C=C2\COc3cc(OCCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3C2=O)cc1
InChIKey: ACPMTDPDLGKXAK-HPNDGRJYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman method
Measurement: IC50 = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 546.71, ALogP 8.13, HBA 5, HBD 1, PSA 60.45, QED 0.16
Compound (SMILES): O=C1/C(=C/c2ccc(F)cc2)COc2cc(OCCCCCCNc3c4c(nc5ccccc35)CCCC4)ccc21
InChIKey: UEPKIBDCMASFAW-NJNXFGOHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytic AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman method
Measurement: IC50 = 105.3 nM (pChEMBL 6.980000019073486)
Descriptors: MW 550.67, ALogP 7.96, HBA 5, HBD 1, PSA 60.45, QED 0.16
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)cc2)COc2cc(OCCCCCCNc3c4c(nc5ccccc35)CCCC4)ccc21
InChIKey: JQKODBXTRUQWIX-NJNXFGOHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman method
Measurement: IC50 = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 567.13, ALogP 8.48, HBA 5, HBD 1, PSA 60.45, QED 0.15
Compound (SMILES): Fc1cccc2c1nc(OCC1CCN(CCC(F)(F)F)CC1)c1cccnc12
InChIKey: RVXJKDQROPYYOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 407.41, ALogP 4.97, HBA 4, HBD 0, PSA 38.25, QED 0.44
Compound (SMILES): Fc1cccc2c1nc(OCC1CCN(CCCC(F)(F)F)CC1)c1cccnc12
InChIKey: YKBQHBXRXWGQIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.44, ALogP 5.36, HBA 4, HBD 0, PSA 38.25, QED 0.4
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(Cc3ccccc3)CC2)n(C)c1=O
InChIKey: KUCXCLPKUCFKMU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.53, ALogP -0.01, HBA 9, HBD 0, PSA 88.61, QED 0.55
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)n(C)c1=O
InChIKey: FKIJMUDYCDUOJJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 485.98, ALogP 0.64, HBA 9, HBD 0, PSA 88.61, QED 0.54
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)n(C)c1=O
InChIKey: DEWDJOBRWGPMKT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.53, ALogP 1.01, HBA 9, HBD 0, PSA 88.61, QED 0.51
Compound (SMILES): COc1ccc(CN2CCN(C(=O)CN3CCCn4c3nc3c4c(=O)n(C)c(=O)n3C)CC2)cc1
InChIKey: BMCSVQCKWOUDJS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 481.56, ALogP 0, HBA 10, HBD 0, PSA 97.84, QED 0.51
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(c3ccccc3)CC2)n(CCC)c1=O
InChIKey: VLOSKRNZLBIYOF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 493.61, ALogP 1.74, HBA 9, HBD 0, PSA 88.61, QED 0.5
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)n(CCC)c1=O
InChIKey: CQFFFMTXTUSFSI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.06, ALogP 2.39, HBA 9, HBD 0, PSA 88.61, QED 0.47
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(Cc3ccccc3)CC2)n(CCC)c1=O
InChIKey: RVMWPRIDRXKPBW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 507.64, ALogP 1.73, HBA 9, HBD 0, PSA 88.61, QED 0.46
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)n(CCC)c1=O
InChIKey: SDTCAQIWCVJING-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.64, ALogP 2.75, HBA 9, HBD 0, PSA 88.61, QED 0.41
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(Cc3ccc(OC)cc3)CC2)n(CCC)c1=O
InChIKey: VMSSHNWOIUEKHM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 537.67, ALogP 1.74, HBA 10, HBD 0, PSA 97.84, QED 0.41
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCC(=O)N2CCN(c3ccccc3)CC2)n(CCC)c1=O
InChIKey: JBAWSYXSRAJCNM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 507.64, ALogP 2.13, HBA 9, HBD 0, PSA 88.61, QED 0.46
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)n(CCC)c1=O
InChIKey: MWTMYRQCVAZQKO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 556.11, ALogP 2.78, HBA 9, HBD 0, PSA 88.61, QED 0.4
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3c2cccc(OC)c2)n(CC)c1=O
InChIKey: LVJZGUGUGLKALQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.43, ALogP 1.95, HBA 8, HBD 0, PSA 74.29, QED 0.7
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2OC)n(CC)c1=O
InChIKey: PPRZHNSRMLLZKK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 1.86, HBA 8, HBD 0, PSA 74.29, QED 0.63
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3CCc2cccc(OC)c2)n(CC)c1=O
InChIKey: AEBWPOSDBZMZEE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 397.48, ALogP 1.86, HBA 8, HBD 0, PSA 74.29, QED 0.63
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OC)cc2)n(CC)c1=O
InChIKey: PHUMLXXVWRRNNU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 1.86, HBA 8, HBD 0, PSA 74.29, QED 0.63
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OC)c(OC)c2)n(CC)c1=O
InChIKey: NPULWNSWLMOQMW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.51, ALogP 1.87, HBA 9, HBD 0, PSA 83.52, QED 0.57
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3CCc2cc(OC)c(OC)c(OC)c2)n(CC)c1=O
InChIKey: MTVWPIKSKRYWRM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 457.53, ALogP 1.88, HBA 10, HBD 0, PSA 92.75, QED 0.51
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3C2CCCCC2)n(CC)c1=O
InChIKey: RTDGYMYGKPIVNI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.45, ALogP 1.94, HBA 7, HBD 0, PSA 65.06, QED 0.85
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3CCN2CCCCC2)n(CC)c1=O
InChIKey: SACMGJBJYOQXHB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 374.49, ALogP 1.1, HBA 8, HBD 0, PSA 68.3, QED 0.78
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3c2cccc(Cl)c2)n(C)c1=O
InChIKey: ATFPJVIIIFNWBP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.79, ALogP 1.63, HBA 7, HBD 0, PSA 65.06, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3c2ccc(Cl)cc2)n(C)c1=O
InChIKey: DGUXGRPTASYBFA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.79, ALogP 1.63, HBA 7, HBD 0, PSA 65.06, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3c2ccc(Cl)c(Cl)c2)n(C)c1=O
InChIKey: RJKUSJUUVVMMMY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.24, ALogP 2.28, HBA 7, HBD 0, PSA 65.06, QED 0.65
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3c2cc(Cl)cc(Cl)c2)n(C)c1=O
InChIKey: WRPMRWOBRNCHOJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 380.24, ALogP 2.28, HBA 7, HBD 0, PSA 65.06, QED 0.65
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccc(Cl)c(Cl)c2)n(C)c1=O
InChIKey: XKLZYWHDWOKHAZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.26, ALogP 2.15, HBA 7, HBD 0, PSA 65.06, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2cc(Cl)cc(Cl)c2)n(C)c1=O
InChIKey: ZHFFQAOQHPYQBL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.26, ALogP 2.15, HBA 7, HBD 0, PSA 65.06, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2cccc(Cl)c2)n(C)c1=O
InChIKey: SZYMIXUSFLOHHB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.84, ALogP 1.54, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2ccc(Cl)c(Cl)c2)n(C)c1=O
InChIKey: VLOOMVYYAMOVKO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.29, ALogP 2.19, HBA 7, HBD 0, PSA 65.06, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(c3ccccc3)CC2)n(C)c1=O
InChIKey: JOGQAQJIYJZZIR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.5, ALogP -0.01, HBA 9, HBD 0, PSA 88.61, QED 0.57
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)n(C)c1=O
InChIKey: OAGXGJQRRLTTRC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.95, ALogP 0.65, HBA 9, HBD 0, PSA 88.61, QED 0.56
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(Nc3ccccn3)cc2o1
InChIKey: CAFKZKFRCCJOGZ-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 452.52, ALogP 4.4, HBA 9, HBD 3, PSA 119.71, QED 0.36
Compound (SMILES): COc1ccc(N(C(=O)Nc2ccc3nc(-c4cc(-c5cnn(C6CCNCC6)c5)cnc4N)oc3c2)c2ccccc2)cc1
InChIKey: XWCWGOOBIPAWPA-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 600.68, ALogP 6.64, HBA 9, HBD 3, PSA 136.36, QED 0.19
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(NC(=O)Nc3ccc(F)cc3)cc2o1
InChIKey: BYRHPRULWSAPEN-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 512.55, ALogP 5.04, HBA 8, HBD 4, PSA 135.92, QED 0.26
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(NC(=O)c3ccccc3)cc2o1
InChIKey: YBCVTAPACPAIHY-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 479.54, ALogP 4.51, HBA 8, HBD 3, PSA 123.89, QED 0.34
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2o1
InChIKey: UMUYJUJVGHEUEB-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 547.54, ALogP 5.53, HBA 8, HBD 3, PSA 123.89, QED 0.26
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(NC(=O)c3ccc(F)cc3)cc2o1
InChIKey: XMPOFQWNHXAUKI-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 497.53, ALogP 4.65, HBA 8, HBD 3, PSA 123.89, QED 0.32
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3nc(-c4cc(-c5cnn(C6CCNCC6)c5)cnc4N)oc3c2)cc1
InChIKey: DNCIXRCFBREULX-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 509.57, ALogP 4.52, HBA 9, HBD 3, PSA 133.12, QED 0.3
Compound (SMILES): CS(=O)(=O)Oc1ccc2nc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)oc2c1
InChIKey: TZZFYOGWUOWOGF-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.51, ALogP 2.6, HBA 10, HBD 2, PSA 138.16, QED 0.44
Compound (SMILES): COc1ccc(-c2ccc3nc(-c4cc(-c5cnn(C6CCNCC6)c5)cnc4N)oc3c2)cc1
InChIKey: HBNSNTMPHHIWMG-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 466.55, ALogP 4.94, HBA 8, HBD 2, PSA 104.02, QED 0.38
Compound (SMILES): CC(C)NC(=O)c1cc2nc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)oc2cc1O
InChIKey: HEGWGYMPEWQJKH-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.53, ALogP 3.1, HBA 9, HBD 4, PSA 144.12, QED 0.35
Compound (SMILES): CN(C)COc1cccc(-c2cnc(N)c(-c3nc4cccc(-c5ccccn5)c4o3)c2)c1
InChIKey: YCXFPGDYWCWXNN-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.5, ALogP 5.1, HBA 7, HBD 1, PSA 90.3, QED 0.37
Compound (SMILES): Nc1ncc(-c2cccc(C(=O)NCCN3CCOCC3)c2)cc1-c1nc2cccc(-c3ccccn3)c2o1
InChIKey: ZZWUNJYKCGIZAG-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.59, ALogP 4.26, HBA 8, HBD 2, PSA 119.4, QED 0.33
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(O)c(-c3ccc4cn[nH]c4c3)c2o1
InChIKey: DPNLVBWAENVDBU-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 492.54, ALogP 4.51, HBA 9, HBD 4, PSA 143.7, QED 0.28
Compound (SMILES): COc1ccc(-c2c(O)ccc3nc(-c4cc(-c5cnn(C6CCNCC6)c5)cnc4N)oc23)cc1
InChIKey: XAYAFGJIOMUDQP-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.54, ALogP 4.64, HBA 9, HBD 3, PSA 124.25, QED 0.33
Compound (SMILES): CCc1ccc2nc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)oc2c1O
InChIKey: XECYRWNAQVMLFN-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.47, ALogP 3.53, HBA 8, HBD 3, PSA 115.02, QED 0.48
Compound (SMILES): COc1ccc2nc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)oc2c1-c1ccc2cn[nH]c2c1
InChIKey: DGENQWNFZVMRFD-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 9160 nM (pChEMBL 5.039999961853027)
Descriptors: MW 506.57, ALogP 4.81, HBA 9, HBD 3, PSA 132.7, QED 0.3
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2cc(N3CCCCC3)ccc2o1
InChIKey: POEIXYXZODKFHQ-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 443.56, ALogP 4.25, HBA 8, HBD 2, PSA 98.03, QED 0.49
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2cc(N3CCOCC3)ccc2o1
InChIKey: MVKJYDLGKHBOHH-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 445.53, ALogP 3.1, HBA 9, HBD 2, PSA 107.26, QED 0.49
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2cc(N3CCCC3)ccc2o1
InChIKey: MAYPHVLMYWKQPA-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 429.53, ALogP 3.86, HBA 8, HBD 2, PSA 98.03, QED 0.51
Compound (SMILES): CN(c1ccccc1)c1ccc2oc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)nc2c1
InChIKey: STCVPPFPTPKWLH-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 465.56, ALogP 5.03, HBA 8, HBD 2, PSA 98.03, QED 0.38
Compound (SMILES): Clc1ccccc1N1CCN(CCc2ccccc2)CC1
InChIKey: GPLJHNLLDGQNDU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H](-)-sulpiride from dopamine D2 receptor in rat brain after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 300.83, ALogP 3.7, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): Clc1ccc(N2CCN(CCc3ccccc3)CC2)cc1
InChIKey: DGNMYXGLQJVLLI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H](-)-sulpiride from dopamine D2 receptor in rat brain after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 834 nM (pChEMBL 6.079999923706055)
Descriptors: MW 300.83, ALogP 3.7, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): Clc1ccccc1N1CCN(CCCc2ccccc2)CC1
InChIKey: WGGWRKFUAXNQEF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H](-)-sulpiride from dopamine D2 receptor in rat brain after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 314.86, ALogP 4.09, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](Oc2ccc(F)cc2)C1
InChIKey: CSSXFCMIJIHVOO-AWEZNQCLSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of recombinant human lipoprotein lipase using bis-BODIPY-FL C11-PC as substrate preincubated for 30 mins followed by substrate addition by FELA method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.31, ALogP 4.2, HBA 3, HBD 1, PSA 49.77, QED 0.82
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@@H](Oc2ccc(F)cc2)C1
InChIKey: CSSXFCMIJIHVOO-CQSZACIVSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of recombinant human endothelial lipase using bis-BODIPY-FL C11-PC as substrate preincubated for 30 mins followed by substrate addition by FELA method
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 369.31, ALogP 4.2, HBA 3, HBD 1, PSA 49.77, QED 0.82
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1N1CCC(Cc2ccc(F)cc2)C1
InChIKey: FEMUMJGMWHWYBP-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of recombinant human endothelial lipase using bis-BODIPY-FL C11-PC as substrate preincubated for 30 mins followed by substrate addition by FELA method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 367.34, ALogP 4.61, HBA 2, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIKey: LISONRCHUBYJHC-LBPRGKRZSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of recombinant human endothelial lipase using bis-BODIPY-FL C11-PC as substrate preincubated for 30 mins followed by substrate addition by FELA method
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 420.31, ALogP 4.48, HBA 4, HBD 1, PSA 62.66, QED 0.74
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](Oc2ccc(Cl)nc2)C1
InChIKey: CQVWDIDVCZICRP-LBPRGKRZSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of recombinant human endothelial lipase using bis-BODIPY-FL C11-PC as substrate preincubated for 30 mins followed by substrate addition by FELA method
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 386.76, ALogP 4.11, HBA 4, HBD 1, PSA 62.66, QED 0.8
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](OCc2ccc(F)cc2)C1
InChIKey: UTQCPCDRZXGQQU-HNNXBMFYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of recombinant human endothelial lipase using bis-BODIPY-FL C11-PC as substrate preincubated for 30 mins followed by substrate addition by FELA method
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 383.34, ALogP 4.34, HBA 3, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](OCC2CC2)C1
InChIKey: WCOPSKRHLIRJBK-LBPRGKRZSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of recombinant human endothelial lipase using bis-BODIPY-FL C11-PC as substrate preincubated for 30 mins followed by substrate addition by FELA method
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 329.32, ALogP 3.41, HBA 3, HBD 1, PSA 49.77, QED 0.9
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](OCCC2CC2)C1
InChIKey: GUJCMFXVYDCAJJ-ZDUSSCGKSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of recombinant human endothelial lipase using bis-BODIPY-FL C11-PC as substrate preincubated for 30 mins followed by substrate addition by FELA method
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 343.35, ALogP 3.8, HBA 3, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O
InChIKey: AXFIBHMJKBPZTM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.39, ALogP 0.94, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2OC)n(C)c1=O
InChIKey: JPSHMMIAEATEIY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.42, ALogP 0.95, HBA 8, HBD 0, PSA 74.29, QED 0.63
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3Cc2cccc(OC)c2)n(C)c1=O
InChIKey: JOAYKSVANSXOGH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.42, ALogP 0.95, HBA 8, HBD 0, PSA 74.29, QED 0.63
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3Cc2ccc(OC)cc2)n(C)c1=O
InChIKey: IBNPMFWURGXLHD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.42, ALogP 0.95, HBA 8, HBD 0, PSA 74.29, QED 0.63
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3Cc2cccnc2)n(C)c1=O
InChIKey: VGXFESCMULLWNQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 350.38, ALogP 0.34, HBA 8, HBD 0, PSA 77.95, QED 0.64
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3Cc2cccs2)n(C)c1=O
InChIKey: AGZVWXGMVQOACX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.42, ALogP 1, HBA 8, HBD 0, PSA 65.06, QED 0.66