lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: AXRXTPNSCUKDTJ-RBNDYAJOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 511.79, ALogP 6.42, HBA 3, HBD 3, PSA 69.56, QED 0.38
Compound (SMILES): C#CCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: NROKTTFNYHWXMQ-RBNDYAJOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 509.78, ALogP 5.87, HBA 3, HBD 3, PSA 69.56, QED 0.32
Compound (SMILES): CCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: ANCMAMDWGUIQTE-PROZZQCMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 500.76, ALogP 6.68, HBA 4, HBD 2, PSA 66.76, QED 0.33
Compound (SMILES): CCCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: OHOIXHWNPWXWAQ-RBNDYAJOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: IC50 = 8760 nM (pChEMBL 5.059999942779541)
Descriptors: MW 514.79, ALogP 7.07, HBA 4, HBD 2, PSA 66.76, QED 0.31
Compound (SMILES): C=CCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: ZBCLYFLDQQDBLE-RBNDYAJOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.78, ALogP 6.85, HBA 4, HBD 2, PSA 66.76, QED 0.32
Compound (SMILES): C#CCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: WJRDKCLGVFADJL-RBNDYAJOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 510.76, ALogP 6.3, HBA 4, HBD 2, PSA 66.76, QED 0.26
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCCO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: ZWXRKXDTNZNWAV-RBNDYAJOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: IC50 = 13760 nM (pChEMBL 4.860000133514404)
Descriptors: MW 530.79, ALogP 6.05, HBA 5, HBD 3, PSA 86.99, QED 0.23
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCCCl)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: DZZYKCJDLIGXJS-RBNDYAJOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 549.24, ALogP 7.29, HBA 4, HBD 2, PSA 66.76, QED 0.17
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCCBr)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: JGXDFWXYEDYNAR-RBNDYAJOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: IC50 = 31180 nM (pChEMBL 4.510000228881836)
Descriptors: MW 593.69, ALogP 7.45, HBA 4, HBD 2, PSA 66.76, QED 0.15
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCCI)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: LLCOYELROSHDIP-RBNDYAJOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: IC50 = 10330 nM (pChEMBL 4.989999771118164)
Descriptors: MW 640.69, ALogP 7.49, HBA 4, HBD 2, PSA 66.76, QED 0.11
Compound (SMILES): C=CCCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: JRENORWFQHGEGQ-LULZRBEKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 526.8, ALogP 7.24, HBA 4, HBD 2, PSA 66.76, QED 0.23
Compound (SMILES): C#CCCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: ODBCWOLAUHFTGZ-LULZRBEKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 524.79, ALogP 6.69, HBA 4, HBD 2, PSA 66.76, QED 0.19
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCCCCl)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: PWHWBHISQZPCOY-LULZRBEKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: IC50 = 10450 nM (pChEMBL 4.980000019073486)
Descriptors: MW 563.26, ALogP 7.68, HBA 4, HBD 2, PSA 66.76, QED 0.16
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OC/C=C\CCl)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: LCJPRTHZHMHCBE-MZOORMOUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: IC50 = 17580 nM (pChEMBL 4.75)
Descriptors: MW 561.25, ALogP 7.46, HBA 4, HBD 2, PSA 66.76, QED 0.21
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCC#CCl)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: VONPVYODSAGISA-LULZRBEKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: IC50 = 6570 nM (pChEMBL 5.179999828338623)
Descriptors: MW 559.23, ALogP 7.25, HBA 4, HBD 2, PSA 66.76, QED 0.17
Compound (SMILES): CCCCCCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: PFSOMHJLZBSMHR-MXMJEZIOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 556.87, ALogP 8.24, HBA 4, HBD 2, PSA 66.76, QED 0.2
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCC3CCCCC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: GEJFJWCVMROOKA-IOSPBWAASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 568.88, ALogP 8.24, HBA 4, HBD 2, PSA 66.76, QED 0.27
Compound (SMILES): CCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: LTLLHEBETZDVMB-PROZZQCMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 499.78, ALogP 6.26, HBA 3, HBD 3, PSA 69.56, QED 0.39
Compound (SMILES): O=C1c2cc(OC[C@@H](O)CO)ccc2COc2cc(Nc3ccc(F)cc3F)ccc21
InChIKey: SMIHOUHIZOXAND-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 427.4, ALogP 3.56, HBA 6, HBD 3, PSA 88.02, QED 0.56
Compound (SMILES): O=C1c2cc(OC[C@H](O)CO)ccc2COc2cc(Nc3ccc(F)cc3F)ccc21
InChIKey: SMIHOUHIZOXAND-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 427.4, ALogP 3.56, HBA 6, HBD 3, PSA 88.02, QED 0.56
Compound (SMILES): CCN(CC)CCOc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1OC2
InChIKey: KHWVAVCJFBEYSP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 452.5, ALogP 5.55, HBA 5, HBD 1, PSA 50.8, QED 0.49
Compound (SMILES): O=C1c2cc(OCCC3CCOCC3)ccc2COc2cc(Nc3ccc(F)cc3F)ccc21
InChIKey: ZUMBDIFNBZISFC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 465.5, ALogP 6.03, HBA 5, HBD 1, PSA 56.79, QED 0.48
Compound (SMILES): O=C1c2cc(OCCO)ccc2COc2cc(Nc3ccc(F)cc3F)ccc21
InChIKey: MVRYLLTZTSXXKV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 397.38, ALogP 4.2, HBA 5, HBD 2, PSA 67.79, QED 0.68
Compound (SMILES): O=C1c2cc(OCCCO)ccc2COc2cc(Nc3ccc(F)cc3F)ccc21
InChIKey: LVWRYRUMECOOIT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 411.4, ALogP 4.59, HBA 5, HBD 2, PSA 67.79, QED 0.58
Compound (SMILES): O=C1c2cc(NCCN3CCOCC3)ccc2COc2cc(Nc3ccc(F)cc3F)ccc21
InChIKey: IHRSKWJTBFIKGM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 465.5, ALogP 4.58, HBA 6, HBD 2, PSA 62.83, QED 0.56
Compound (SMILES): O=C(Nc1cc(Nc2ccc3c(c2)OCc2ccc(OCCN4CCOCC4)cc2C3=O)ccc1F)c1ccccc1
InChIKey: OPUXVIDSMSFXIU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to P38alpha MAPK (unknown origin) assessed as dissociation constant
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 567.62, ALogP 5.66, HBA 7, HBD 2, PSA 89.13, QED 0.28
Compound (SMILES): O=C(Nc1ccc(F)c(Nc2ccc3c(c2)OCc2ccc(OCCN4CCOCC4)cc2C3=O)c1)c1ccccc1
InChIKey: LTFBFUROIPGPIF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 567.62, ALogP 5.66, HBA 7, HBD 2, PSA 89.13, QED 0.28
Compound (SMILES): Nc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1OC2
InChIKey: DRQUHHUIFKHZRO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 352.34, ALogP 4.41, HBA 4, HBD 2, PSA 64.35, QED 0.67
Compound (SMILES): Nc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3N)cc1OC2
InChIKey: SLNPMDJCWMOHDX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 349.37, ALogP 3.86, HBA 5, HBD 3, PSA 90.37, QED 0.61
Compound (SMILES): Nc1ccc2c(c1)C(=O)c1ccc(Nc3ccccc3N)cc1OC2
InChIKey: OGOPCLNMLSKHAI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 331.38, ALogP 3.72, HBA 5, HBD 3, PSA 90.37, QED 0.62
Compound (SMILES): Nc1cccc(Nc2ccc3c(c2)OCc2ccc(N)cc2C3=O)c1
InChIKey: FEKOZABSEVTSEL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 331.38, ALogP 3.72, HBA 5, HBD 3, PSA 90.37, QED 0.62
Compound (SMILES): Nc1ccc2c(c1)C(=O)c1ccc(Nc3ccccc3F)cc1OC2
InChIKey: QZBMJWSTFBJGKT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 334.35, ALogP 4.27, HBA 4, HBD 2, PSA 64.35, QED 0.69
Compound (SMILES): Nc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3)cc1OC2
InChIKey: SXOJJAOMYAWFNA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 334.35, ALogP 4.27, HBA 4, HBD 2, PSA 64.35, QED 0.69
Compound (SMILES): Nc1ccc2c(c1)C(=O)c1ccc(Nc3cc(F)c(F)cc3F)cc1OC2
InChIKey: URDWCDDDJNEAAD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 370.33, ALogP 4.55, HBA 4, HBD 2, PSA 64.35, QED 0.51
Compound (SMILES): COc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1OC2
InChIKey: HFGQOQZHEMKGAH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 367.35, ALogP 4.84, HBA 4, HBD 1, PSA 47.56, QED 0.72
Compound (SMILES): O=C1c2cc(O)ccc2COc2cc(Nc3ccc(F)cc3F)ccc21
InChIKey: QAAFFJKJGBESQJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 353.32, ALogP 4.54, HBA 4, HBD 2, PSA 58.56, QED 0.71
Compound (SMILES): O=C1c2cc(OCCN3CCOCC3)ccc2COc2cc(Nc3ccc(F)cc3F)ccc21
InChIKey: VYVSQBIAXPCOSO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 466.48, ALogP 4.54, HBA 6, HBD 1, PSA 60.03, QED 0.58
Compound (SMILES): Nc1ccccc1Nc1ccc2c(c1)OCc1ccc(OCCN3CCOCC3)cc1C2=O
InChIKey: AYEKDSXVDUYWAN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 445.52, ALogP 3.85, HBA 7, HBD 2, PSA 86.05, QED 0.56
Compound (SMILES): Nc1cccc(Nc2ccc3c(c2)OCc2ccc(OCCN4CCOCC4)cc2C3=O)c1
InChIKey: GGXXLDVXIODMNQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 445.52, ALogP 3.85, HBA 7, HBD 2, PSA 86.05, QED 0.56
Compound (SMILES): COc1ccc2c(c1)COc1cc(Nc3ccccc3N)ccc1C2=O
InChIKey: DXFPCHHMYMXTGT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 346.39, ALogP 4.14, HBA 5, HBD 2, PSA 73.58, QED 0.7
Compound (SMILES): O=C1c2ccc(OCCN3CCOCC3)cc2COc2cc(Nc3ccc(F)cc3F)ccc21
InChIKey: AXQNARIBQLNAKA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 466.48, ALogP 4.54, HBA 6, HBD 1, PSA 60.03, QED 0.58
Compound (SMILES): Nc1ccccc1Nc1ccc2c(c1)OCc1cc(OCCN3CCOCC3)ccc1C2=O
InChIKey: RFZYRKMIORTLFC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 445.52, ALogP 3.85, HBA 7, HBD 2, PSA 86.05, QED 0.56
Compound (SMILES): Nc1cc(F)ccc1Nc1ccc2c(c1)OCc1cc(OCCN3CCOCC3)ccc1C2=O
InChIKey: JJBRRPSYTKTNCB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 463.51, ALogP 3.99, HBA 7, HBD 2, PSA 86.05, QED 0.53
Compound (SMILES): Cc1cc([C@@H](C)Nc2cccc(-c3cc(C)c(C(=O)N[C@@H](C)C(=O)O)c(C)c3)c2)ccc1Cl
InChIKey: KYHUARFFBDLROH-MOPGFXCFSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Antagonist activity at human S1P4 receptor expressed in CHO cells assessed as inhibition of agonist-induced calcium mobilization preincubated for 20 mins by Fluo-4/FLIPR method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.99, ALogP 6.31, HBA 3, HBD 3, PSA 78.43, QED 0.38
Compound (SMILES): Cc1cccc(C)c1Oc1nc(N)nc(Cl)n1
InChIKey: XFOAHIVSIVEXRX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant human Hsp90alpha ATP-binding pocket of N-terminal domain after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 250.69, ALogP 2.52, HBA 5, HBD 1, PSA 73.92, QED 0.89
Compound (SMILES): COC(=O)N1CCC2CC(O)(C#Cc3cccc(C)c3)C2C1
InChIKey: OFNVYYXEOJUGRH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of mGlu5 receptor in rat primary astrocytes assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 299.37, ALogP 2.19, HBA 3, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): COC(=O)N1CCC(O)(C#Cc2cccc(C)c2)[C@@H]2CCC[C@@H]21
InChIKey: CZYSQPHLQGQERK-FQZXCLDYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of mGlu5 receptor in rat primary astrocytes assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 313.4, ALogP 2.72, HBA 3, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): Cc1cccc(C(CC(C)C)C(=O)Nc2ccc(-c3ccnc(C)c3)cc2)c1
InChIKey: BMQXLFXKDZKRAB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 372.51, ALogP 6.13, HBA 2, HBD 1, PSA 41.99, QED 0.57
Compound (SMILES): Cl.O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1cnc2ccccc2c1
InChIKey: VQPIWBZAWVVONF-FJNGYJFXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]DPN from kappa opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 148.2 nM (pChEMBL 6.829999923706055)
Descriptors: MW 496.56, ALogP 3.94, HBA 7, HBD 1, PSA 88.96, QED 0.55
Compound (SMILES): Cl.O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccc2ccccc2c1
InChIKey: HHBWAJGBHYXSRU-JZPXTZDQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]DPN from kappa opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 495.58, ALogP 4.54, HBA 6, HBD 1, PSA 76.07, QED 0.54
Compound (SMILES): Cl.O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccccn1
InChIKey: VKMLFLQRJUVLJO-SIGAGYBKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor (unknown origin) expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgammaS binding after 1.5 hrs
Measurement: EC50 = 1.74 nM (pChEMBL 8.760000228881836)
Descriptors: MW 445.52, ALogP 2.36, HBA 6, HBD 2, PSA 91.76, QED 0.75
Compound (SMILES): Cl.O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1cccnc1
InChIKey: MSCXJRLECURXBO-SIGAGYBKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor (unknown origin) expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgammaS binding after 1.5 hrs
Measurement: EC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 445.52, ALogP 2.36, HBA 6, HBD 2, PSA 91.76, QED 0.75
Compound (SMILES): Cl.O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccncc1
InChIKey: UAGFREZZXHZDPX-SIGAGYBKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]DPN from kappa opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 445.52, ALogP 2.36, HBA 6, HBD 2, PSA 91.76, QED 0.75
Compound (SMILES): Cl.O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccccc1
InChIKey: KVTXXDFVFOJQHA-PLWHKPGPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]DPN from kappa opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 444.53, ALogP 2.96, HBA 5, HBD 2, PSA 78.87, QED 0.76
Compound (SMILES): Cl.O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1cc2ccccc2cn1
InChIKey: SUKVRHHPFKXANV-FJNGYJFXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor (unknown origin) expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgammaS binding after 1.5 hrs
Measurement: EC50 = 2.75 nM (pChEMBL 8.5600004196167)
Descriptors: MW 495.58, ALogP 3.51, HBA 6, HBD 2, PSA 91.76, QED 0.58
Compound (SMILES): Cl.O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccc2ccccc2n1
InChIKey: SIRVQLBXVQUOMT-FJNGYJFXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]DPN from kappa opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 495.58, ALogP 3.51, HBA 6, HBD 2, PSA 91.76, QED 0.58
Compound (SMILES): Cl.O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1cnc2ccccc2c1
InChIKey: BPZUDBSYZDVORJ-FJNGYJFXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]DPN from kappa opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 495.58, ALogP 3.51, HBA 6, HBD 2, PSA 91.76, QED 0.58
Compound (SMILES): Cl.O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccc2ccccc2c1
InChIKey: MVBNOOWMGHGPBX-JZPXTZDQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]DPN from kappa opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 494.59, ALogP 4.12, HBA 5, HBD 2, PSA 78.87, QED 0.57
Compound (SMILES): Cl.O=C(Cc1ccccn1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: HJKDZEFQSQIXGZ-ZHXLFDHXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]DPN from kappa opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 459.55, ALogP 2.29, HBA 6, HBD 2, PSA 91.76, QED 0.71
Compound (SMILES): Cl.O=C(CCc1ccccn1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: LPDZKTBSMKNKSH-UEKGEDQBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]DPN from kappa opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 473.57, ALogP 2.68, HBA 6, HBD 2, PSA 91.76, QED 0.67
Compound (SMILES): Cl.O=C(CNC(=O)c1ccccn1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: SJWPUJOHFZTKON-KZSISPBFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]DPN from kappa opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 502.57, ALogP 1.47, HBA 7, HBD 3, PSA 120.86, QED 0.55
Compound (SMILES): Cl.O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccccn1
InChIKey: TURPSTUJSVTHJV-SIGAGYBKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]DPN from kappa opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 446.5, ALogP 2.79, HBA 7, HBD 1, PSA 88.96, QED 0.72
Compound (SMILES): Cl.O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1cccnc1
InChIKey: DSKUUEQBHHDVRV-SIGAGYBKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]DPN from kappa opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 446.5, ALogP 2.79, HBA 7, HBD 1, PSA 88.96, QED 0.72
Compound (SMILES): Cl.O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccncc1
InChIKey: AKRJTQADORNPEZ-SIGAGYBKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]DPN from kappa opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 49.2 nM (pChEMBL 7.309999942779541)
Descriptors: MW 446.5, ALogP 2.79, HBA 7, HBD 1, PSA 88.96, QED 0.72
Compound (SMILES): Cl.O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccccc1
InChIKey: SGBQRJWSKVEUBL-PLWHKPGPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]DPN from kappa opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 586.4 nM (pChEMBL 6.230000019073486)
Descriptors: MW 445.52, ALogP 3.39, HBA 6, HBD 1, PSA 76.07, QED 0.73
Compound (SMILES): Cl.O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1cc2ccccc2cn1
InChIKey: BZNSOYGIGCJTTM-FJNGYJFXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]DPN from kappa opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 496.56, ALogP 3.94, HBA 7, HBD 1, PSA 88.96, QED 0.55
Compound (SMILES): Cl.O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccc2ccccc2n1
InChIKey: RQGCSDORSZWASO-FJNGYJFXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]DPN from kappa opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 67.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 496.56, ALogP 3.94, HBA 7, HBD 1, PSA 88.96, QED 0.55
Compound (SMILES): CCOC(=O)NCCCC(=O)NCCc1ccccc1
InChIKey: HTOYBIILVCHURC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal FLAG-tagged/C-terminal His-tagged human HDAC1 using fluorogenic substrate by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 278.35, ALogP 1.87, HBA 3, HBD 2, PSA 67.43, QED 0.71
Compound (SMILES): O=C(CCCC(=O)NCCc1ccccc1)NO
InChIKey: MNMBNWINDLRVJD-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 after 30 mins by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 250.3, ALogP 1.02, HBA 3, HBD 3, PSA 78.43, QED 0.5
Compound (SMILES): CCCCCCCCc1ccc(-c2noc([C@@H]3CCCN3C(=N)N)n2)cc1
InChIKey: JUZGDDYZTNXXNG-SFHVURJKSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Scintillation Proximity Assay: SphK activity was measured by a scintillation proximity assay as previously described [1], the disclosure of which is incorporated herein. Briefly, recombinant SphK1 or SphK2 were expressed in Sf9 insect cells, crude homogenates were prepared and incubated in 96 well FlashPlates (Perkin-Elmer) in a buffer containing D-erythro-sphingosine and γ-[33P]ATP. The [33P]S1P product, which adheres to the plate wall, was quantified by scintillation counting. To assay ceramide kinase or diacylglycerol kinases, the recombinant proteins were incubated with γ-[32P]ATP and substrate (C6 ceramide or 1-Ohexadecyl-2-acetyl-sn-glycerol, respectively) and the lipid product, after recovery by organic extraction, was resolved by thin layer chromatography, detected by autoradiography, and quantified by liquid scintillation counting. These assays were performed with and without a fixed concentration of inhibitor and its effect on KM and Vmax determined.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 369.51, ALogP 4.67, HBA 4, HBD 2, PSA 92.03, QED 0.38
Compound (SMILES): CCCCCCCCCCCCc1ccc(CCN2CCC[C@@H]2CO)cc1
InChIKey: PNEOFQRNMJSTMT-RUZDIDTESA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant sphingosine kinase 1 (unknown origin) expressed in HEK293 cells using sphingosine as substrate after 30 mins in presence of [gamma32P]-ATP
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 373.63, ALogP 6.15, HBA 2, HBD 1, PSA 23.47, QED 0.37
Compound (SMILES): CCCCCCCCc1ccc(CCN2CCC[C@@H]2CO)cc1
InChIKey: HMXAJIUWBZYYLG-OAQYLSRUSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant sphingosine kinase 1 (unknown origin) expressed in HEK293 cells using sphingosine as substrate after 30 mins in presence of [gamma32P]-ATP
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 317.52, ALogP 4.59, HBA 2, HBD 1, PSA 23.47, QED 0.6
Compound (SMILES): Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1C/C=C/c1ccc2ccccc2c1.[Br-]
InChIKey: DMRUTZUETLGBIJ-UEIGIMKUSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as cAMP level after 30 mins by phosphate-buffered saline assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 515.64, ALogP 6.16, HBA 2, HBD 0, PSA 8.29, QED 0.19
Compound (SMILES): Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1C/C=C/c1ccc(F)cc1.O=C([O-])C(F)(F)F
InChIKey: PHLPLGBSUQVTBT-ASTDGNLGSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as cAMP level after 30 mins by phosphate-buffered saline assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 483.57, ALogP 5.14, HBA 2, HBD 0, PSA 8.29, QED 0.24
Compound (SMILES): Cc1ccc(/C=C/C[n+]2c(C)c(P(=S)(c3ccccc3)c3ccccc3)n3ccccc32)cc1.[Br-]
InChIKey: PLJOYTSAUJSHBE-CALJPSDSSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as cAMP level after 30 mins by phosphate-buffered saline assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 479.61, ALogP 5.31, HBA 2, HBD 0, PSA 8.29, QED 0.24
Compound (SMILES): Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1C/C=C/c1ccc(Cl)cc1.O=C([O-])C(F)(F)F
InChIKey: QICUXDWYSSPUMQ-ASTDGNLGSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as cAMP level after 30 mins by phosphate-buffered saline assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 500.03, ALogP 5.66, HBA 2, HBD 0, PSA 8.29, QED 0.22
Compound (SMILES): Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1C/C=C/c1ccc(C(F)(F)F)cc1.O=C([O-])C(F)(F)F
InChIKey: DWYPVLQLZLBPJK-ASTDGNLGSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as cAMP level after 30 mins by phosphate-buffered saline assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 533.58, ALogP 6.02, HBA 2, HBD 0, PSA 8.29, QED 0.19
Compound (SMILES): Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1C/C=C/c1ccc(Br)cc1.O=C([O-])C(F)(F)F
InChIKey: GXLCYSFYQCDTSX-ASTDGNLGSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as cAMP level after 30 mins by phosphate-buffered saline assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 544.48, ALogP 5.77, HBA 2, HBD 0, PSA 8.29, QED 0.19
Compound (SMILES): Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1C/C=C/c1cccc(Br)c1.O=C([O-])C(F)(F)F
InChIKey: ZJDUNEIYJNXMFD-BNSHTTSQSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as cAMP level after 30 mins by phosphate-buffered saline assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 544.48, ALogP 5.77, HBA 2, HBD 0, PSA 8.29, QED 0.19
Compound (SMILES): Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1C/C=C/c1ccc(F)c(Br)c1.O=C([O-])C(F)(F)F
InChIKey: ZJFXIBYIFXVYTK-ASTDGNLGSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as cAMP level after 30 mins by phosphate-buffered saline assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 562.47, ALogP 5.91, HBA 2, HBD 0, PSA 8.29, QED 0.18
Compound (SMILES): COc1ccc(C2c3c(ccc4ccccc34)OC3N=CN(CCN4CCOCC4)C(=N)C32)cc1OC
InChIKey: KXQOFIBQDVMOOJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) assessed as cAMP level by cell based assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 500.6, ALogP 3.98, HBA 7, HBD 1, PSA 79.61, QED 0.55
Compound (SMILES): COS(=O)(=O)[O-].C[n+]1cc(P(=S)(c2ccccc2)c2ccccc2)n2ccccc21
InChIKey: UWKCXHWQLZYRDH-UHFFFAOYSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as cAMP level after 30 mins by phosphate-buffered saline assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 349.42, ALogP 2.52, HBA 2, HBD 0, PSA 8.29, QED 0.41
Compound (SMILES): Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1Cc1ccccc1.O=C([O-])C(F)(F)F
InChIKey: YSMFSLMPDKIZRB-UHFFFAOYSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as inhibition of NPS-induced calcium mobilization after 10 mins by fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 439.54, ALogP 4.34, HBA 2, HBD 0, PSA 8.29, QED 0.29
Compound (SMILES): Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1C(=O)Cc1ccccc1.[Br-]
InChIKey: TXPZFDWGJMGDRM-UHFFFAOYSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as inhibition of NPS-induced calcium mobilization after 10 mins by fluorescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 467.55, ALogP 4.17, HBA 3, HBD 0, PSA 25.36, QED 0.29
Compound (SMILES): Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1CCCc1ccccc1.O=C([O-])C(F)(F)F
InChIKey: WJQLLUGJFPVODI-UHFFFAOYSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as inhibition of NPS-induced calcium mobilization after 10 mins by fluorescence assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 467.6, ALogP 4.92, HBA 2, HBD 0, PSA 8.29, QED 0.24
Compound (SMILES): COc1cccc(/C=C/C[n+]2c(C)c(P(=S)(c3ccccc3)c3ccccc3)n3ccccc32)c1.O=C([O-])C(F)(F)F
InChIKey: DDDQRAOCRZDYEI-UNGNXWFZSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as cAMP level after 30 mins by phosphate-buffered saline assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 495.61, ALogP 5.01, HBA 3, HBD 0, PSA 17.52, QED 0.23
Compound (SMILES): Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1C/C=C/c1ccccc1Cl.O=C([O-])C(F)(F)F
InChIKey: DLFIZYOVBDNTKM-UNGNXWFZSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as cAMP level after 30 mins by phosphate-buffered saline assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 500.03, ALogP 5.66, HBA 2, HBD 0, PSA 8.29, QED 0.22
Compound (SMILES): Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1C/C=C/c1cccc(Cl)c1.O=C([O-])C(F)(F)F
InChIKey: IOLRMCKVYPVAJM-BNSHTTSQSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as cAMP level after 30 mins by phosphate-buffered saline assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 500.03, ALogP 5.66, HBA 2, HBD 0, PSA 8.29, QED 0.22
Compound (SMILES): C/C=C/C=C/C=C/CC/C=C/C=C/C(=O)NCC(C)C
InChIKey: KVUKDCFEXVWYBN-FMBIJHKPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells preincubated for 1 hr followed by radioligand addition measured after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 273.42, ALogP 4.34, HBA 1, HBD 1, PSA 29.1, QED 0.38
Compound (SMILES): C/C=C/C=C/C=C/CC/C=C/C=C/C(=O)NCC(C)(C)O
InChIKey: CRPPMKFSMRODIQ-FMBIJHKPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-Win55212-2 from human CB1 receptor expressed in CHO cells preincubated for 1 hr followed by radioligand addition measured after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 1392 nM (pChEMBL 5.860000133514404)
Descriptors: MW 289.42, ALogP 3.45, HBA 2, HBD 2, PSA 49.33, QED 0.39
Compound (SMILES): C/C=C/C=C/C=C\CC/C=C/C=C/C(=O)NCC(C)(C)O
InChIKey: CRPPMKFSMRODIQ-JDXPBYPHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-Win55212-2 from human CB1 receptor expressed in CHO cells preincubated for 1 hr followed by radioligand addition measured after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 289.42, ALogP 3.45, HBA 2, HBD 2, PSA 49.33, QED 0.39
Compound (SMILES): C/C=C/C=C/C=C\CC/C=C/C(=O)NCC(C)(O)CO
InChIKey: KJKPLXHQKKPHTL-ZWQWEHNQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-Win55212-2 from human CB1 receptor expressed in CHO cells preincubated for 1 hr followed by radioligand addition measured after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 279.38, ALogP 1.87, HBA 3, HBD 3, PSA 69.56, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)C(NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)(C)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: KAOYDGWFNVQWFV-GPACABEUSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-exendin (9 to 39) from human GLP-1R expressed in African green monkey COS7 cells by liquid scintillation counting analysis
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 3311.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)C(NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: MSGXPAQHUJPBRQ-WXQLWBHFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-exendin (9 to 39) from human GLP-1R expressed in African green monkey COS7 cells by liquid scintillation counting analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 3281.73
Compound (SMILES): O=C1c2ccccc2-n2c1nc1ccc(F)cc1c2=O
InChIKey: DRHLXNRAFXVHOY-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Mixed type uncompetitive inhibition of recombinant full length C-terminal His-tagged human TDO expressed in Escherichia coli using L-Trp as substrate after 30 mins by Dixon plot analysis
Measurement: Ki = 876 nM (pChEMBL 6.059999942779541)
Descriptors: MW 266.23, ALogP 2.07, HBA 4, HBD 0, PSA 51.96, QED 0.49
Compound (SMILES): O=S(=O)(Nc1ccccn1)c1ccc(/N=N/c2ccc(O)c(Br)c2)cc1
InChIKey: PDMOYKGLCNMRHK-QZQOTICOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD2 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 433.29, ALogP 4.77, HBA 6, HBD 2, PSA 104.01, QED 0.57
Compound (SMILES): O=S(=O)(Nc1ccccn1)c1ccc(/N=N/c2ccc(O)c(Cl)c2)cc1
InChIKey: XNYCWWRRJOIVBY-QZQOTICOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD2 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 388.84, ALogP 4.66, HBA 6, HBD 2, PSA 104.01, QED 0.62
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
InChIKey: BRMQUCUHSDODTM-QZQOTICOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD2 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 368.42, ALogP 4.31, HBA 6, HBD 2, PSA 104.01, QED 0.65
Compound (SMILES): O=S(=O)(Nc1ccccn1)c1ccc(/N=N/c2cc(Br)c(O)c(Br)c2)cc1
InChIKey: FSXCIDJKULZKSB-QURGRASLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD2 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 512.18, ALogP 5.53, HBA 6, HBD 2, PSA 104.01, QED 0.44