lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)cc1F
InChIKey: MLXSCWIRJLXWPG-OYRHQHFDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [1,2-3H]serotonin reuptake in rat cerebral cortex SERT
Measurement: Ki = 9.02 nM (pChEMBL 8.039999961853027)
Descriptors: MW 421.51, ALogP 4.27, HBA 4, HBD 2, PSA 50.72, QED 0.6
Compound (SMILES): COc1ccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)c(F)c1
InChIKey: DYLBGGZZZOJTJF-SDHSZQHLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [1,2-3H]serotonin reuptake in rat cerebral cortex SERT
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 421.51, ALogP 4.27, HBA 4, HBD 2, PSA 50.72, QED 0.6
Compound (SMILES): O[C@@H]1C[C@@H](C(c2ccc(F)cc2)c2ccc(F)cc2)OC[C@H]1NCc1ccc2occc2c1
InChIKey: GDMBCKPJRQVABL-MZKUHISZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [1,2-3H]serotonin reuptake in rat cerebral cortex SERT
Measurement: Ki = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 449.5, ALogP 5.15, HBA 4, HBD 2, PSA 54.63, QED 0.43
Compound (SMILES): COc1cc(CN[C@@H]2CO[C@H](C(c3ccc(F)cc3)c3ccc(F)cc3)C[C@H]2O)ccc1O
InChIKey: BIQOFWGXBWHBCJ-PFATUAPWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [1,2-3H]serotonin reuptake in rat cerebral cortex SERT
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 455.5, ALogP 4.12, HBA 5, HBD 3, PSA 70.95, QED 0.5
Compound (SMILES): O[C@@H]1C[C@@H](C(c2ccc(F)cc2)c2ccc(F)cc2)OC[C@H]1NCc1ccc2c(c1)CCO2
InChIKey: BSUTYFIOYWGZAN-MZKUHISZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [1,2-3H]serotonin reuptake in rat cerebral cortex SERT
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 451.51, ALogP 4.34, HBA 4, HBD 2, PSA 50.72, QED 0.59
Compound (SMILES): COc1cc(O)cc(CN[C@@H]2CO[C@H](C(c3ccc(F)cc3)c3ccc(F)cc3)C[C@H]2O)c1
InChIKey: DYEKBEVOKIMFQI-SDHSZQHLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [1,2-3H]serotonin reuptake in rat cerebral cortex SERT
Measurement: Ki = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 455.5, ALogP 4.12, HBA 5, HBD 3, PSA 70.95, QED 0.5
Compound (SMILES): O[C@@H]1C[C@@H](C(c2ccc(F)cc2)c2ccc(F)cc2)OC[C@H]1NCc1ccc2c(c1)OCO2
InChIKey: WZJTUSKNBWEOJQ-RQTOMXEWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [1,2-3H]serotonin reuptake in rat cerebral cortex SERT
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 453.49, ALogP 4.13, HBA 5, HBD 2, PSA 59.95, QED 0.59
Compound (SMILES): COc1cccc(CN[C@@H]2CO[C@H](C(c3ccc(F)cc3)c3ccc(F)cc3)C[C@H]2O)c1
InChIKey: GFFCDADQFYGHCE-SDHSZQHLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [1,2-3H]serotonin reuptake in rat cerebral cortex SERT
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 439.5, ALogP 4.41, HBA 4, HBD 2, PSA 50.72, QED 0.57
Compound (SMILES): COc1ccc(CN[C@@H]2CO[C@H](C(c3ccc(F)cc3)c3ccc(F)cc3)C[C@H]2O)cn1
InChIKey: VIJSZNHDABMWGG-ZLNRFVROSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [1,2-3H]serotonin reuptake in rat cerebral cortex SERT
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 440.49, ALogP 3.81, HBA 5, HBD 2, PSA 63.61, QED 0.59
Compound (SMILES): Oc1ccc(CN[C@@H]2CO[C@H](C(c3ccc(F)cc3)c3ccc(F)cc3)C[C@H]2O)cc1F
InChIKey: IPRLBMOCVKOGPV-JRFVFWCSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [1,2-3H]serotonin reuptake in rat cerebral cortex SERT
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 443.47, ALogP 4.25, HBA 4, HBD 3, PSA 61.72, QED 0.53
Compound (SMILES): Oc1ccc(CN[C@H]2CC[C@@H](C(c3ccc(F)cc3)c3ccc(F)cc3)OC2)cc1
InChIKey: UDLPJHJXNMHWEW-UPVQGACJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [1,2-3H]serotonin reuptake in rat cerebral cortex SERT
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 409.48, ALogP 5.14, HBA 3, HBD 2, PSA 41.49, QED 0.59
Compound (SMILES): COc1cc(CNCCN2CCC(Cc3ccccc3)CC2)cc(OC)c1OC
InChIKey: GZGXHVNIGFUOQL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 35.84 nM (pChEMBL 7.449999809265137)
Descriptors: MW 398.55, ALogP 3.76, HBA 5, HBD 1, PSA 42.96, QED 0.62
Compound (SMILES): COc1cc(CNCCCN2CCC(Cc3ccccc3)CC2)cc(OC)c1OC
InChIKey: FUKQGROBAPBARO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 8.56 nM (pChEMBL 8.069999694824219)
Descriptors: MW 412.57, ALogP 4.15, HBA 5, HBD 1, PSA 42.96, QED 0.56
Compound (SMILES): COc1cc(CNCCCCN2CCC(Cc3ccccc3)CC2)cc(OC)c1OC
InChIKey: YOORCNHQMNRHDQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 12.83 nM (pChEMBL 7.889999866485596)
Descriptors: MW 426.6, ALogP 4.54, HBA 5, HBD 1, PSA 42.96, QED 0.51
Compound (SMILES): COc1ccc(CNCCN2CCC(Cc3ccccc3)CC2)cc1OC
InChIKey: XOPJZLZGIBSYMY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 182.4 nM (pChEMBL 6.739999771118164)
Descriptors: MW 368.52, ALogP 3.75, HBA 4, HBD 1, PSA 33.73, QED 0.68
Compound (SMILES): COc1ccc(CNCCCN2CCC(Cc3ccccc3)CC2)cc1OC
InChIKey: YIGNCFUWSRKQQO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 75.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 382.55, ALogP 4.14, HBA 4, HBD 1, PSA 33.73, QED 0.63
Compound (SMILES): COc1ccc(CNCCCCN2CCC(Cc3ccccc3)CC2)cc1OC
InChIKey: MZAVKGDSSQMEGG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 49.08 nM (pChEMBL 7.309999942779541)
Descriptors: MW 396.58, ALogP 4.53, HBA 4, HBD 1, PSA 33.73, QED 0.57
Compound (SMILES): COc1cc(CNCCN2CCC(Cc3ccccc3)CC2)ccc1O
InChIKey: LPFRMUJEZJZSTA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 354.49, ALogP 3.45, HBA 4, HBD 2, PSA 44.73, QED 0.71
Compound (SMILES): COc1cc(CNCCCN2CCC(Cc3ccccc3)CC2)ccc1O
InChIKey: OHQYAUCGQQKTST-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 7.61 nM (pChEMBL 8.119999885559082)
Descriptors: MW 368.52, ALogP 3.84, HBA 4, HBD 2, PSA 44.73, QED 0.66
Compound (SMILES): COc1cc(CNCCCCN2CCC(Cc3ccccc3)CC2)ccc1O
InChIKey: RYPUHFMWTFTCBW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 3.87 nM (pChEMBL 8.40999984741211)
Descriptors: MW 382.55, ALogP 4.23, HBA 4, HBD 2, PSA 44.73, QED 0.6
Compound (SMILES): c1ccc(CC2CCN(CCNCc3cccnc3)CC2)cc1
InChIKey: LYFDSSBMWRKDAF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 309.46, ALogP 3.13, HBA 3, HBD 1, PSA 28.16, QED 0.8
Compound (SMILES): c1ccc(CC2CCN(CCCNCc3cccnc3)CC2)cc1
InChIKey: CYQPFLVAVHFJMK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 81.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 323.48, ALogP 3.52, HBA 3, HBD 1, PSA 28.16, QED 0.75
Compound (SMILES): c1ccc(CC2CCN(CCCCNCc3cccnc3)CC2)cc1
InChIKey: ZLBMXPTWYHDMQZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 34.05 nM (pChEMBL 7.46999979019165)
Descriptors: MW 337.51, ALogP 3.91, HBA 3, HBD 1, PSA 28.16, QED 0.7
Compound (SMILES): COc1cc(CNCCN2CCN(Cc3ccccc3)CC2)cc(OC)c1OC
InChIKey: LDXKONPNYPZIOS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 75.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 399.54, ALogP 2.62, HBA 6, HBD 1, PSA 46.2, QED 0.62
Compound (SMILES): COc1cc(CNCCCN2CCN(Cc3ccccc3)CC2)cc(OC)c1OC
InChIKey: WBKHJLODCOJLLW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 41.52 nM (pChEMBL 7.380000114440918)
Descriptors: MW 413.56, ALogP 3.01, HBA 6, HBD 1, PSA 46.2, QED 0.57
Compound (SMILES): COc1cc(CNCCCCN2CCN(Cc3ccccc3)CC2)cc(OC)c1OC
InChIKey: QXYZKJMGHWZKST-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 32.69 nM (pChEMBL 7.489999771118164)
Descriptors: MW 427.59, ALogP 3.4, HBA 6, HBD 1, PSA 46.2, QED 0.52
Compound (SMILES): COc1ccc(CNCCN2CCN(Cc3ccccc3)CC2)cc1OC
InChIKey: JSQVVVUPJGZFME-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 369.51, ALogP 2.61, HBA 5, HBD 1, PSA 36.97, QED 0.69
Compound (SMILES): COc1ccc(CNCCCN2CCN(Cc3ccccc3)CC2)cc1OC
InChIKey: DLHUNBURFRYDHH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 383.54, ALogP 3, HBA 5, HBD 1, PSA 36.97, QED 0.64
Compound (SMILES): COc1ccc(CNCCCCN2CCN(Cc3ccccc3)CC2)cc1OC
InChIKey: DYKJJWRPCDXUAO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 142.19 nM (pChEMBL 6.849999904632568)
Descriptors: MW 397.56, ALogP 3.39, HBA 5, HBD 1, PSA 36.97, QED 0.59
Compound (SMILES): COc1cc(CNCCN2CCN(Cc3ccccc3)CC2)ccc1O
InChIKey: FQDQKWAIZXUMPN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 18.32 nM (pChEMBL 7.739999771118164)
Descriptors: MW 355.48, ALogP 2.31, HBA 5, HBD 2, PSA 47.97, QED 0.71
Compound (SMILES): COc1cc(CNCCCN2CCN(Cc3ccccc3)CC2)ccc1O
InChIKey: ZWTDIOBSVNMFTJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 18.77 nM (pChEMBL 7.730000019073486)
Descriptors: MW 369.51, ALogP 2.7, HBA 5, HBD 2, PSA 47.97, QED 0.67
Compound (SMILES): c1ccc(CN2CCN(CCCNCc3cccnc3)CC2)cc1
InChIKey: PNPSNOWLDWVGCO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 208.8 nM (pChEMBL 6.679999828338623)
Descriptors: MW 324.47, ALogP 2.38, HBA 4, HBD 1, PSA 31.4, QED 0.76
Compound (SMILES): c1ccc(CN2CCN(CCCCNCc3cccnc3)CC2)cc1
InChIKey: ANHDBWBWWHIYNZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 104.3 nM (pChEMBL 6.980000019073486)
Descriptors: MW 338.5, ALogP 2.77, HBA 4, HBD 1, PSA 31.4, QED 0.71
Compound (SMILES): c1ccc(CN2CCN(CCNCc3cccnc3)CC2)cc1
InChIKey: NRWKYXOLVHWDFT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 128.8 nM (pChEMBL 6.889999866485596)
Descriptors: MW 310.45, ALogP 1.99, HBA 4, HBD 1, PSA 31.4, QED 0.79
Compound (SMILES): COc1cc(CNCCCCN2CCN(Cc3ccccc3)CC2)ccc1O
InChIKey: JSTOJTBNCIRTCM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 13.87 nM (pChEMBL 7.860000133514404)
Descriptors: MW 383.54, ALogP 3.09, HBA 5, HBD 2, PSA 47.97, QED 0.62
Compound (SMILES): COc1cc(CNCCN2CCN(CC(c3ccccc3)c3ccccc3)CC2)cc(OC)c1OC
InChIKey: AMJVDNYNAVCRAH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 66.76 nM (pChEMBL 7.170000076293945)
Descriptors: MW 489.66, ALogP 4.25, HBA 6, HBD 1, PSA 46.2, QED 0.38
Compound (SMILES): COc1cc(CNCCCN2CCN(CC(c3ccccc3)c3ccccc3)CC2)cc(OC)c1OC
InChIKey: HZRJARBNGRXUJE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 503.69, ALogP 4.64, HBA 6, HBD 1, PSA 46.2, QED 0.34
Compound (SMILES): COc1cc(CNCCCCN2CCN(CC(c3ccccc3)c3ccccc3)CC2)cc(OC)c1OC
InChIKey: GLWPPAZJNWEESS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 82.66 nM (pChEMBL 7.079999923706055)
Descriptors: MW 517.71, ALogP 5.03, HBA 6, HBD 1, PSA 46.2, QED 0.3
Compound (SMILES): COc1ccc(CNCCN2CCN(CC(c3ccccc3)c3ccccc3)CC2)cc1OC
InChIKey: LKXSPUNMWHCHGA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 459.63, ALogP 4.24, HBA 5, HBD 1, PSA 36.97, QED 0.43
Compound (SMILES): COc1ccc(CNCCCN2CCN(CC(c3ccccc3)c3ccccc3)CC2)cc1OC
InChIKey: KKEANOFZLPUNFS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 18.23 nM (pChEMBL 7.739999771118164)
Descriptors: MW 473.66, ALogP 4.63, HBA 5, HBD 1, PSA 36.97, QED 0.39
Compound (SMILES): COc1ccc(CNCCCCN2CCN(CC(c3ccccc3)c3ccccc3)CC2)cc1OC
InChIKey: GICFMZYANSOSTQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 327.2 nM (pChEMBL 6.489999771118164)
Descriptors: MW 487.69, ALogP 5.02, HBA 5, HBD 1, PSA 36.97, QED 0.34
Compound (SMILES): COc1cc(CNCCN2CCN(CC(c3ccccc3)c3ccccc3)CC2)ccc1O
InChIKey: SPPAIANETHKJJR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 85.51 nM (pChEMBL 7.070000171661377)
Descriptors: MW 445.61, ALogP 3.94, HBA 5, HBD 2, PSA 47.97, QED 0.46
Compound (SMILES): COc1cc(CNCCCN2CCN(CC(c3ccccc3)c3ccccc3)CC2)ccc1O
InChIKey: SJDXEGQZULRZSG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 18.95 nM (pChEMBL 7.71999979019165)
Descriptors: MW 459.63, ALogP 4.33, HBA 5, HBD 2, PSA 47.97, QED 0.42
Compound (SMILES): COc1cc(CNCCCCN2CCN(CC(c3ccccc3)c3ccccc3)CC2)ccc1O
InChIKey: ZQXAXSPALASPJA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 4.17 nM (pChEMBL 8.380000114440918)
Descriptors: MW 473.66, ALogP 4.72, HBA 5, HBD 2, PSA 47.97, QED 0.37
Compound (SMILES): c1ccc(C(CN2CCN(CCNCc3cccnc3)CC2)c2ccccc2)cc1
InChIKey: QNBPDELLJBJFAS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 63.61 nM (pChEMBL 7.199999809265137)
Descriptors: MW 400.57, ALogP 3.62, HBA 4, HBD 1, PSA 31.4, QED 0.56
Compound (SMILES): c1ccc(C(CN2CCN(CCCNCc3cccnc3)CC2)c2ccccc2)cc1
InChIKey: IQMUSOSXSKWCIX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 27.53 nM (pChEMBL 7.559999942779541)
Descriptors: MW 414.6, ALogP 4.01, HBA 4, HBD 1, PSA 31.4, QED 0.51
Compound (SMILES): c1ccc(C(CN2CCN(CCCCNCc3cccnc3)CC2)c2ccccc2)cc1
InChIKey: JPYYXDCUWPMBRI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 80.95 nM (pChEMBL 7.090000152587891)
Descriptors: MW 428.62, ALogP 4.4, HBA 4, HBD 1, PSA 31.4, QED 0.46
Compound (SMILES): O=C(Cn1ccc(=O)n(Cc2cc(Cl)cc(Cl)c2)c1=O)Nc1ccccc1Cl
InChIKey: CJWIAADTGXVZHP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant using radioactively-labeled [alpha-32P]ATP substrate and activated DNA as template-primer complex
Measurement: Ki = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 438.7, ALogP 3.66, HBA 5, HBD 1, PSA 73.1, QED 0.66
Compound (SMILES): CC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIKey: AOYZKUMTEYCRDS-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase measured for 30 mins by spectrophotometry
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 375.45, ALogP 3.64, HBA 5, HBD 1, PSA 89.54, QED 0.49
Compound (SMILES): CCC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIKey: UQPTUNNZRQYDPH-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase measured for 30 mins by spectrophotometry
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 389.47, ALogP 4.03, HBA 5, HBD 1, PSA 89.54, QED 0.46
Compound (SMILES): CCCC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIKey: CPJZBAKYBNKFMF-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase measured for 30 mins by spectrophotometry
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 403.5, ALogP 4.42, HBA 5, HBD 1, PSA 89.54, QED 0.42
Compound (SMILES): CCCCC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIKey: AEZYKYDDRKCISD-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase measured for 30 mins by spectrophotometry
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 417.53, ALogP 4.81, HBA 5, HBD 1, PSA 89.54, QED 0.38
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C=O)cc1
InChIKey: UOIHXXCRGILGCH-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase measured for 30 mins by spectrophotometry
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 361.42, ALogP 3.25, HBA 5, HBD 1, PSA 89.54, QED 0.5
Compound (SMILES): C/C(=N/O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIKey: MSIGLHAWDSGRGI-MOSHPQCFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase measured for 30 mins by spectrophotometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 390.46, ALogP 3.64, HBA 6, HBD 2, PSA 105.06, QED 0.27
Compound (SMILES): CC/C(=N/O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIKey: MPZVBZOUJBIZJW-FXBPSFAMSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase measured for 30 mins by spectrophotometry
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 404.49, ALogP 4.03, HBA 6, HBD 2, PSA 105.06, QED 0.25
Compound (SMILES): CCC/C(=N/O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIKey: PDQKEQLKPQERPS-PYCFMQQDSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase measured for 30 mins by spectrophotometry
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 418.52, ALogP 4.42, HBA 6, HBD 2, PSA 105.06, QED 0.23
Compound (SMILES): CO/N=C(\C)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIKey: PSORSGLVGFXCQD-KGENOOAVSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase measured for 30 mins by spectrophotometry
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 404.49, ALogP 3.81, HBA 6, HBD 1, PSA 94.06, QED 0.34
Compound (SMILES): CO/N=C(/C)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIKey: PSORSGLVGFXCQD-STZFKDTASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase measured for 30 mins by spectrophotometry
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 404.49, ALogP 3.81, HBA 6, HBD 1, PSA 94.06, QED 0.34
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2/C=N\O)cc1
InChIKey: OXSUHSQWSLABCN-UNOMPAQXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase measured for 30 mins by spectrophotometry
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 376.43, ALogP 3.25, HBA 6, HBD 2, PSA 105.06, QED 0.27
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIKey: ASVDUHBVSWJLMH-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase measured for 30 mins by spectrophotometry
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 355.39, ALogP 3.68, HBA 5, HBD 1, PSA 81.7, QED 0.67
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIKey: JYAHPCRLRYMRKZ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase measured for 30 mins by spectrophotometry
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 369.42, ALogP 4.07, HBA 5, HBD 1, PSA 81.7, QED 0.63
Compound (SMILES): CCCOC(=O)c1ccccc1NC(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIKey: JYSYYDMPWQQABN-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase measured for 30 mins by spectrophotometry
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 383.44, ALogP 4.46, HBA 5, HBD 1, PSA 81.7, QED 0.59
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccc(OC(=O)C(C)(C)C(F)(F)F)cc1
InChIKey: OMMISLZOHBCZNJ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase measured for 30 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.36, ALogP 4.22, HBA 5, HBD 1, PSA 81.7, QED 0.59
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1ccc(OC(=O)C(C)(C)C(F)(F)F)cc1
InChIKey: WBLGLTDVRSSMGF-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase measured for 30 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.39, ALogP 4.61, HBA 5, HBD 1, PSA 81.7, QED 0.54
Compound (SMILES): CCCOC(=O)c1ccccc1NC(=O)c1ccc(OC(=O)C(C)(C)C(F)(F)F)cc1
InChIKey: JROXMUKXHVGXGD-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase measured for 30 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.41, ALogP 5, HBA 5, HBD 1, PSA 81.7, QED 0.49
Compound (SMILES): COC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C(F)(F)F)cc1
InChIKey: VFYZSCJFFKGKCS-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase measured for 30 mins by spectrophotometry
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 445.42, ALogP 3.77, HBA 6, HBD 1, PSA 98.77, QED 0.54
Compound (SMILES): COC(=O)c1ccccc1NS(=O)(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIKey: OSFLKQQQDBTMGT-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase measured for 30 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.46, ALogP 3.26, HBA 5, HBD 2, PSA 101.57, QED 0.76
Compound (SMILES): CC(=O)c1ccccc1NS(=O)(=O)c1ccc(N[S+]([O-])C(C)(C)C)cc1
InChIKey: BUTDAKFMSUKQHY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase measured for 30 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.52, ALogP 3.56, HBA 5, HBD 2, PSA 98.33, QED 0.58
Compound (SMILES): CC(C)(C)[S+]([O-])Nc1ccc(S(=O)(=O)Nc2ccccc2C=O)cc1
InChIKey: SAEKEXFKKPKBGG-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase measured for 30 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.49, ALogP 3.17, HBA 5, HBD 2, PSA 98.33, QED 0.59
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCO)cc1
InChIKey: LDFVFAFYMOXYNX-UHFFFAOYSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of Pr3 (unknown origin) using t-butyloxycarbonyl-Ala-Ala-Nva-thiobenzyl ester as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 420.49, ALogP 2.16, HBA 6, HBD 3, PSA 121.8, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OCCO)cc1
InChIKey: OMVZRWSTCVAYPK-UHFFFAOYSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of Pr3 (unknown origin) using t-butyloxycarbonyl-Ala-Ala-Nva-thiobenzyl ester as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 421.47, ALogP 2.59, HBA 7, HBD 2, PSA 119, QED 0.52
Compound (SMILES): COc1cc([C@@]2(O)CCN(C)C[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: FZXGYNOCALWTNL-AHWVRZQESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) by enzymatic assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 475.55, ALogP 3.04, HBA 9, HBD 3, PSA 104.38, QED 0.39
Compound (SMILES): COc1cc([C@@]2(O)CCNC[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIKey: ZGEHEWCTKGNYEX-AHWVRZQESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) by enzymatic assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 538.63, ALogP 2.09, HBA 10, HBD 4, PSA 141.32, QED 0.28
Compound (SMILES): COc1cc([C@@]2(O)CCNC[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: HEVBHNPHNYVGMY-ZCYQVOJMSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) by enzymatic assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 461.52, ALogP 2.7, HBA 9, HBD 4, PSA 113.17, QED 0.35
Compound (SMILES): COc1cc([C@@]2(O)CCN(CC(N)=O)C[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIKey: QWZLSPOZTWBRAI-LSYYVWMOSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) by enzymatic assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 595.68, ALogP 1.28, HBA 11, HBD 4, PSA 175.62, QED 0.22
Compound (SMILES): COc1cc([C@@]2(O)CCN(CC(N)=O)C[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: ZOFQVSXDXOPPQJ-IGKIAQTJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) by enzymatic assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 518.57, ALogP 1.9, HBA 10, HBD 4, PSA 147.47, QED 0.27
Compound (SMILES): COc1cc(C2CCN(C)CC2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: UCTWYFYOCSCLBN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) by enzymatic assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 459.55, ALogP 3.94, HBA 8, HBD 2, PSA 84.15, QED 0.45
Compound (SMILES): COc1cc([C@@H]2CCNC[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: MZYQABZZBYYDNQ-AVRDEDQJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) by enzymatic assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 445.52, ALogP 3.59, HBA 8, HBD 3, PSA 92.94, QED 0.42
Compound (SMILES): COc1cc([C@@H]2CCN(CCO)C[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: UVPQQVIBGBMPDZ-RDPSFJRHSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) by enzymatic assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 489.58, ALogP 3.3, HBA 9, HBD 3, PSA 104.38, QED 0.35
Compound (SMILES): COc1cc([C@H]2CCN(CCO)C[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: UVPQQVIBGBMPDZ-YKSBVNFPSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) by enzymatic assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 489.58, ALogP 3.3, HBA 9, HBD 3, PSA 104.38, QED 0.35
Compound (SMILES): O=C(O)COc1cccc2c1CCC(Cn1nc(-c3ccccc3)c(-c3ccccc3)cc1=O)C2
InChIKey: YXWLJLGDPWJSAE-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43253
Assay: Agonist activity at rat recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 466.54, ALogP 4.85, HBA 5, HBD 1, PSA 81.42, QED 0.42
Compound (SMILES): COc1ccc(-c2cc(=O)n(CC3CCc4c(cccc4OCC(=O)O)C3)nc2-c2ccccc2)cc1
InChIKey: FTBUXYWAAPHQBC-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43253
Assay: Agonist activity at rat recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.56, ALogP 4.85, HBA 6, HBD 1, PSA 90.65, QED 0.37
Compound (SMILES): COc1cccc(-c2cc(=O)n(CC3CCc4c(cccc4OCC(=O)O)C3)nc2-c2ccccc2)c1
InChIKey: GXLKSBLWRBXNHA-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43253
Assay: Agonist activity at rat recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 496.56, ALogP 4.85, HBA 6, HBD 1, PSA 90.65, QED 0.37
Compound (SMILES): Cc1cccc(-c2cc(=O)n(CC3CCc4c(cccc4OCC(=O)O)C3)nc2-c2ccccc2)c1
InChIKey: DWWOTQACOVJOEC-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43253
Assay: Agonist activity at rat recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 480.56, ALogP 5.15, HBA 5, HBD 1, PSA 81.42, QED 0.4
Compound (SMILES): O=C(O)COc1cccc2c1CCC(Cn1nc(-c3ccccc3)c(-c3cccc(F)c3)cc1=O)C2
InChIKey: MPAUYRIIPDYWER-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43253
Assay: Agonist activity at rat recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 484.53, ALogP 4.98, HBA 5, HBD 1, PSA 81.42, QED 0.4
Compound (SMILES): O=C(O)COc1cccc2c1CCC(Cn1nc(-c3ccccc3)c(-c3cccc(Cl)c3)cc1=O)C2
InChIKey: XMPQKKXTNQGHJU-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43253
Assay: Agonist activity at rat recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 500.98, ALogP 5.5, HBA 5, HBD 1, PSA 81.42, QED 0.36
Compound (SMILES): COc1cccc(-c2cc(=O)n(CC3CCc4c(cccc4OCC(=O)O)C3)nc2-c2ccccc2)c1F
InChIKey: MSMYVKJYMACFCG-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43253
Assay: Agonist activity at rat recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 514.55, ALogP 4.99, HBA 6, HBD 1, PSA 90.65, QED 0.36
Compound (SMILES): COc1cccc(-c2nn(CC3CCc4c(cccc4OCC(=O)O)C3)c(=O)cc2-c2ccccc2)c1
InChIKey: OWEFAHHFPDBJGZ-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43253
Assay: Agonist activity at rat recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.56, ALogP 4.85, HBA 6, HBD 1, PSA 90.65, QED 0.37
Compound (SMILES): O=C(O)COc1cccc2c1CCC(Cn1nc(-c3cccc(F)c3)c(-c3ccccc3)cc1=O)C2
InChIKey: BEAZLKYMDUROHO-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43253
Assay: Agonist activity at rat recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 484.53, ALogP 4.98, HBA 5, HBD 1, PSA 81.42, QED 0.4
Compound (SMILES): COc1ccc(-c2nn(CC3CCc4c(cccc4OCC(=O)O)C3)c(=O)cc2-c2ccccc2)cc1
InChIKey: BCPHVBRRBWWPKE-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43253
Assay: Agonist activity at rat recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 496.56, ALogP 4.85, HBA 6, HBD 1, PSA 90.65, QED 0.37
Compound (SMILES): Cc1ccc(-c2nn(CC3CCc4c(cccc4OCC(=O)O)C3)c(=O)cc2-c2ccccc2)cc1
InChIKey: WTFHMLBXIKRNAC-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43253
Assay: Agonist activity at rat recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 480.56, ALogP 5.15, HBA 5, HBD 1, PSA 81.42, QED 0.4
Compound (SMILES): O=C(O)COc1cccc2c1CCC(Cn1nc(-c3ccc(F)cc3)c(-c3ccccc3)cc1=O)C2
InChIKey: HWMMFHGSAFFBTJ-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43253
Assay: Agonist activity at rat recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 484.53, ALogP 4.98, HBA 5, HBD 1, PSA 81.42, QED 0.4
Compound (SMILES): COc1ccc(-c2nn(CC3CCc4c(cccc4OCC(=O)O)C3)c(=O)cc2-c2ccccc2)c(F)c1
InChIKey: SIPCNNPEUCKFSM-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43253
Assay: Agonist activity at rat recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 514.55, ALogP 4.99, HBA 6, HBD 1, PSA 90.65, QED 0.36
Compound (SMILES): COc1ccc(-c2nn(CC3CCc4c(cccc4OCC(=O)O)C3)c(=O)cc2-c2ccccc2)cc1F
InChIKey: VKPPVAUTZJFQSM-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43253
Assay: Agonist activity at rat recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 514.55, ALogP 4.99, HBA 6, HBD 1, PSA 90.65, QED 0.36
Compound (SMILES): COc1cccc(-c2cc(=O)n(CC3CCc4c(cccc4OCC(=O)O)C3)nc2-c2ccc(C)cc2)c1
InChIKey: DXCNYEIWUOLVFU-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43253
Assay: Agonist activity at rat recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 510.59, ALogP 5.16, HBA 6, HBD 1, PSA 90.65, QED 0.35
Compound (SMILES): COc1cccc(-c2cc(=O)n(CC3CCc4c(cccc4OCC(=O)O)C3)nc2-c2ccc(F)cc2)c1
InChIKey: LARXTYFZHYECBS-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43253
Assay: Agonist activity at rat recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 514.55, ALogP 4.99, HBA 6, HBD 1, PSA 90.65, QED 0.36
Compound (SMILES): O=C(O)COc1cccc2c1CCC(Cn1ncc(-c3ccccc3)c(-c3ccccc3)c1=O)C2
InChIKey: IAGFPTIINWCRHK-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43253
Assay: Agonist activity at rat recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 466.54, ALogP 4.85, HBA 5, HBD 1, PSA 81.42, QED 0.42
Compound (SMILES): COc1cccc(-c2cnn(CC3CCc4c(cccc4OCC(=O)O)C3)c(=O)c2-c2ccccc2)c1
InChIKey: PPTBVXFOIIBLHP-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43253
Assay: Agonist activity at rat recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 496.56, ALogP 4.85, HBA 6, HBD 1, PSA 90.65, QED 0.37
Compound (SMILES): O=C(O)COc1cccc2c1CCC(Cn1ncc(-c3cccc(F)c3)c(-c3ccccc3)c1=O)C2
InChIKey: JYRBQGHUNILISR-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43253
Assay: Agonist activity at rat recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 484.53, ALogP 4.98, HBA 5, HBD 1, PSA 81.42, QED 0.4
Compound (SMILES): O=C(O)COc1cccc2c1CCC(Cn1ncc(-c3cccc(Cl)c3)c(-c3ccccc3)c1=O)C2
InChIKey: XDUIIFURCXXYGG-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43253
Assay: Agonist activity at rat recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 500.98, ALogP 5.5, HBA 5, HBD 1, PSA 81.42, QED 0.36
Compound (SMILES): COc1ccc(-c2cnn(CC3CCc4c(cccc4OCC(=O)O)C3)c(=O)c2-c2ccccc2)cc1
InChIKey: UUMBINHAKQRSCW-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43253
Assay: Agonist activity at rat recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 496.56, ALogP 4.85, HBA 6, HBD 1, PSA 90.65, QED 0.37
Compound (SMILES): O=C(O)COc1cccc2c1CCC(Cn1ncc(-c3ccccc3F)c(-c3ccccc3)c1=O)C2
InChIKey: INNXTRNVCBZPHW-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43253
Assay: Agonist activity at rat recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 484.53, ALogP 4.98, HBA 5, HBD 1, PSA 81.42, QED 0.4
Compound (SMILES): O=C(O)COc1cccc2c1CCC(Cn1ncc(-c3cccc(F)c3F)c(-c3ccccc3)c1=O)C2
InChIKey: CQMKTKJCIXXKCC-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43253
Assay: Agonist activity at rat recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 502.52, ALogP 5.12, HBA 5, HBD 1, PSA 81.42, QED 0.38
Compound (SMILES): COc1cccc(-c2cnn(CC3CCc4c(cccc4OCC(=O)O)C3)c(=O)c2-c2ccccc2)c1F
InChIKey: DRHFFSGZGPTTFC-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43253
Assay: Agonist activity at rat recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 514.55, ALogP 4.99, HBA 6, HBD 1, PSA 90.65, QED 0.36
Compound (SMILES): O=C(O)COc1cccc2c1CCC(Cn1ncc(-c3ccccc3)c(-c3ccccc3F)c1=O)C2
InChIKey: CAAUTBHINKSZSN-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43253
Assay: Agonist activity at rat recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 484.53, ALogP 4.98, HBA 5, HBD 1, PSA 81.42, QED 0.4
Compound (SMILES): O=C(O)COc1cccc2c1CCC(Cn1ncc(-c3ccccc3)c(-c3cccc(F)c3)c1=O)C2
InChIKey: HBVBWRXJRMIUKM-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43253
Assay: Agonist activity at rat recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 484.53, ALogP 4.98, HBA 5, HBD 1, PSA 81.42, QED 0.4
Compound (SMILES): O=C(O)COc1cccc2c1CCC(Cn1ncc(-c3ccccc3)c(-c3ccc(F)cc3)c1=O)C2
InChIKey: XLPXKHYJSLBZBT-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43253
Assay: Agonist activity at rat recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 484.53, ALogP 4.98, HBA 5, HBD 1, PSA 81.42, QED 0.4
Compound (SMILES): COc1ccc(-c2c(-c3ccccc3)cnn(CC3CCc4c(cccc4OCC(=O)O)C3)c2=O)cc1
InChIKey: YEDMDQBBXZXOOE-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43253
Assay: Agonist activity at rat recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 496.56, ALogP 4.85, HBA 6, HBD 1, PSA 90.65, QED 0.37
Compound (SMILES): COc1ccc(-c2c(-c3ccccc3)cnn(CC3CCc4c(cccc4OCC(=O)O)C3)c2=O)cc1F
InChIKey: POSRYNRAWSTWPY-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43253
Assay: Agonist activity at rat recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 514.55, ALogP 4.99, HBA 6, HBD 1, PSA 90.65, QED 0.36
Compound (SMILES): O=C(O)COc1cccc2c1CCC(Cn1ncc(-c3cccc(F)c3F)c(-c3ccc(F)cc3)c1=O)C2
InChIKey: MWDJCTOIHXQKCS-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43253
Assay: Agonist activity at rat recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 520.51, ALogP 5.26, HBA 5, HBD 1, PSA 81.42, QED 0.36
Compound (SMILES): O=C(O)COc1cccc2c1CC[C@@H](Cn1ncc(-c3cccc(F)c3F)c(-c3ccc(F)cc3)c1=O)C2
InChIKey: MWDJCTOIHXQKCS-QGZVFWFLSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43253
Assay: Agonist activity at rat recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 520.51, ALogP 5.26, HBA 5, HBD 1, PSA 81.42, QED 0.36
Compound (SMILES): O=C(O)COc1cccc2c1CCC=C2CCON=C(c1ccccc1)c1ccccc1
InChIKey: CZDDMWZOGMIGCL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Agonist activity at human recombinant DP1 receptor expressed in melanophores assessed as induction of pigment redistribution incubated for 90 mins
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 427.5, ALogP 5.34, HBA 4, HBD 1, PSA 68.12, QED 0.28
Compound (SMILES): CCCCCCCCCn1nnc(-c2ccc(O)c(OC)c2)n1
InChIKey: DXXDCEYHRXKDJR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx pre-treated 5 mins before capsaicin addition by Fluo-4 dye based assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 318.42, ALogP 3.8, HBA 6, HBD 1, PSA 73.06, QED 0.67
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCn1nnc(-c2ccc(O)c(OC)c2)n1
InChIKey: QVOMUSOMIBQOAC-KHPPLWFESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx pre-treated 5 mins before capsaicin addition by Fluo-4 dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.65, ALogP 7.09, HBA 6, HBD 1, PSA 73.06, QED 0.2
Compound (SMILES): CCCCCC[C@@H](O)C/C=C\CCCCCCCCn1nnc(-c2ccc(O)c(OC)c2)n1
InChIKey: SFWJFKOBLSHZGM-LKAWRWRFSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as Ca2+ influx by Fluo-4 dye based assay
Measurement: EC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 458.65, ALogP 6.06, HBA 7, HBD 2, PSA 93.29, QED 0.21