lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1cc(-c2cnc(-c3sc(CN4CC(C(=O)O)C4)cc3CC)s2)ccc1OC(C)C
InChIKey: NVRLOSOYANECHY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 484.69, ALogP 6.36, HBA 6, HBD 1, PSA 62.66, QED 0.36
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1ncc(-c2ccc(OC(C)C)c(C(C)C)c2)s1
InChIKey: IHEPINRNMSOEHR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 484.69, ALogP 6.53, HBA 6, HBD 1, PSA 62.66, QED 0.37
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1ncc(-c2ccc(OC(C)C)c(F)c2)s1
InChIKey: UANMETQVLPLQQP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 460.6, ALogP 5.54, HBA 6, HBD 1, PSA 62.66, QED 0.48
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1ncc(-c2ccc(OC(C)C)c(Cl)c2)s1
InChIKey: BLMAVCYCFPRDFN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 477.05, ALogP 6.06, HBA 6, HBD 1, PSA 62.66, QED 0.43
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1ncc(-c2ccc(C(C)C)c(C)c2)s1
InChIKey: XCCACOBCIHTRPK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 440.63, ALogP 6.05, HBA 5, HBD 1, PSA 53.43, QED 0.49
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1ncc(-c2ccc(O[C@@H](C)CC)c(C)c2)s1
InChIKey: PSEDOFJDSPPLRN-INIZCTEOSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 470.66, ALogP 6.1, HBA 6, HBD 1, PSA 62.66, QED 0.41
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1ncc(-c2ccc(O[C@H](C)CC)c(C)c2)s1
InChIKey: PSEDOFJDSPPLRN-MRXNPFEDSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 470.66, ALogP 6.1, HBA 6, HBD 1, PSA 62.66, QED 0.41
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1cnc(-c2ccc(OC(C)C)c(C)c2)s1
InChIKey: DIFHMHFQLWIJPW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 456.63, ALogP 5.71, HBA 6, HBD 1, PSA 62.66, QED 0.47
Compound (SMILES): CCc1nc(CN2CC(C(=O)O)C2)ccc1-c1ncc(-c2ccc(OC(C)C)c(C)c2)s1
InChIKey: UDCLHZPCEHKPQE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 451.59, ALogP 5.05, HBA 6, HBD 1, PSA 75.55, QED 0.52
Compound (SMILES): CCc1cc(-c2cnc(-c3ccc(CN4CC(C(=O)O)C4)nc3CC)s2)ccc1OC(C)C
InChIKey: OTXPTQOIOSTKDG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 465.62, ALogP 5.3, HBA 6, HBD 1, PSA 75.55, QED 0.46
Compound (SMILES): CCc1nc(CN2CC(C(=O)O)C2)ccc1-c1cnc(-c2ccc(OC(C)C)c(C)c2)s1
InChIKey: UJXLXABCTKQSAE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 451.59, ALogP 5.05, HBA 6, HBD 1, PSA 75.55, QED 0.52
Compound (SMILES): CCc1nc(CN2CC(C(=O)O)C2)ccc1-c1cnc(-c2ccc(CC(C)C)c(C)c2)s1
InChIKey: MUIJYEMVESWHAI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 449.62, ALogP 5.46, HBA 5, HBD 1, PSA 66.32, QED 0.49
Compound (SMILES): CCc1cc(-c2ncc(-c3ccc(CN4CC(C(=O)O)C4)nc3CC)s2)ccc1CC(C)C
InChIKey: SFEQUQRTUGYUNI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 463.65, ALogP 5.71, HBA 5, HBD 1, PSA 66.32, QED 0.44
Compound (SMILES): Br.CNCc1cc2cc(OCc3ccccc3)ccc2n1C
InChIKey: SJSRXMCCRXASHK-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 280.37, ALogP 3.48, HBA 3, HBD 1, PSA 26.19, QED 0.77
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCc3ccccc3)ccc2n1C.O=C(O)C(=O)O
InChIKey: NHTIOXWTVFQGNA-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.42, ALogP 3.82, HBA 3, HBD 0, PSA 17.4, QED 0.64
Compound (SMILES): CC#CCN(C)Cc1cc2cc(OCc3ccccc3)ccc2n1C.O=C(O)C(=O)O
InChIKey: OBAYJKZODDXLKQ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.45, ALogP 4.21, HBA 3, HBD 0, PSA 17.4, QED 0.63
Compound (SMILES): C=C=CCN(C)Cc1cc2cc(OCc3ccccc3)ccc2n1C.O=C(O)C(=O)O
InChIKey: WQSWCKIXEHSNBA-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 332.45, ALogP 4.53, HBA 3, HBD 0, PSA 17.4, QED 0.59
Compound (SMILES): C#CCNCc1cc2cc(OCc3ccccc3)ccc2[nH]1.O=C(O)C(=O)O
InChIKey: GHGSZJZALQWADH-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 290.37, ALogP 3.47, HBA 2, HBD 2, PSA 37.05, QED 0.54
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCc3ccccc3)ccc2[nH]1.O=C(O)C(=O)O
InChIKey: RDFDFPKQCZKUQW-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 304.39, ALogP 3.81, HBA 2, HBD 1, PSA 28.26, QED 0.7
Compound (SMILES): CC#CCN(C)Cc1cc2cc(OCc3ccccc3)ccc2[nH]1.O=C(O)C(=O)O
InChIKey: NCBXXDBYXVOGJF-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 318.42, ALogP 4.2, HBA 2, HBD 1, PSA 28.26, QED 0.69
Compound (SMILES): C#CCN1CCc2nc3ccccc3c(N)c2C1
InChIKey: FNQHORSBFVUWPZ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 237.31, ALogP 1.81, HBA 3, HBD 1, PSA 42.15, QED 0.77
Compound (SMILES): C#CCN1CCc2nc3nc(Cl)c(C#N)cc3c(N)c2C1
InChIKey: MMEHIXBZEXCRJR-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.75, ALogP 1.73, HBA 5, HBD 1, PSA 78.83, QED 0.64
Compound (SMILES): C#CCN1CCc2nc3nc(OC)c(C#N)cc3c(N)c2C1
InChIKey: AMRDLNVIBQUEIV-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.33, ALogP 1.08, HBA 6, HBD 1, PSA 88.06, QED 0.83
Compound (SMILES): C#CCN1CCc2nc3nc(N(C)C)c(C#N)cc3c(N)c2C1
InChIKey: PYEGNFZGBZTQCZ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.37, ALogP 1.14, HBA 6, HBD 1, PSA 82.07, QED 0.84
Compound (SMILES): C#CCN1CCc2nc3nc(N4CCCC4)c(C#N)cc3c(N)c2C1
InChIKey: MMPJDGQUUIZMGJ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 332.41, ALogP 1.68, HBA 6, HBD 1, PSA 82.07, QED 0.84
Compound (SMILES): C#CCN1CCc2nc3nc(N4CCCCC4)c(C#N)cc3c(N)c2C1
InChIKey: UQPSZGFXWACLJE-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 346.44, ALogP 2.07, HBA 6, HBD 1, PSA 82.07, QED 0.84
Compound (SMILES): CCN(CC)CCCNc1nnc(-c2ccc(NC(=O)c3ccccc3F)cc2)o1
InChIKey: LRMBVHMILAILMV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 411.48, ALogP 4.27, HBA 6, HBD 2, PSA 83.29, QED 0.48
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCN3CCCCCC3)o2)cc1)c1ccccc1F
InChIKey: RVBJTTMGDQOZRW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 437.52, ALogP 4.81, HBA 6, HBD 2, PSA 83.29, QED 0.49
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCN3CCCCC3)o2)cc1)c1ccccc1
InChIKey: ZCHYBMZXJGWTPA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.5, ALogP 4.28, HBA 6, HBD 2, PSA 83.29, QED 0.54
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCN3CCCCC3)o2)cc1)c1ccccc1Cl
InChIKey: RCLZRXYPQNWCKU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 439.95, ALogP 4.93, HBA 6, HBD 2, PSA 83.29, QED 0.48
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(-c2nnc(NCCCN3CCCCC3)o2)cc1
InChIKey: HTPIPWUANWBTNQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 419.53, ALogP 4.59, HBA 6, HBD 2, PSA 83.29, QED 0.52
Compound (SMILES): CCCCC1CCN(CCCN2C(=O)COc3cc(F)ccc32)CC1
InChIKey: BWAKMLKESHKOHK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at human muscarinic M5 receptor by calcium mobilization assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 348.46, ALogP 3.84, HBA 3, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1
InChIKey: YUAALFPUEOYPNX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL in human PSN1 cells assessed as decrease in GAS6-induced phospho-AXL level after 2 hrs by EILSA
Measurement: EC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 516.07, ALogP 3.61, HBA 8, HBD 2, PSA 93.7, QED 0.47
Compound (SMILES): CCc1cccc(C(SCCN)(c2ccccc2)c2ccccc2)c1
InChIKey: UBXQVTPWWLPNGM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain basal ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 347.53, ALogP 5.23, HBA 2, HBD 1, PSA 26.02, QED 0.59
Compound (SMILES): Cc1cccc(C(CCC(N)C(=O)O)(c2ccccc2)c2ccccc2)c1
InChIKey: JXIGVUPYYZGRRZ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 359.47, ALogP 4.52, HBA 2, HBD 2, PSA 63.32, QED 0.61
Compound (SMILES): Cc1cccc(C(CC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)c1
InChIKey: JXIGVUPYYZGRRZ-QFIPXVFZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction of MT-stimulated ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 359.47, ALogP 4.52, HBA 2, HBD 2, PSA 63.32, QED 0.61
Compound (SMILES): Cc1cccc(C(CC[C@@H](N)C(=O)O)(c2ccccc2)c2ccccc2)c1
InChIKey: JXIGVUPYYZGRRZ-JOCHJYFZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction of MT-stimulated ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 359.47, ALogP 4.52, HBA 2, HBD 2, PSA 63.32, QED 0.61
Compound (SMILES): Cc1cccc(C(CCCN)(c2ccccc2)c2ccccc2)c1
InChIKey: CYKPIMPUPKXTNO-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction of MT-stimulated ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 315.46, ALogP 5.07, HBA 1, HBD 1, PSA 26.02, QED 0.63
Compound (SMILES): NCCCC(c1ccccc1)(c1ccccc1)c1ccc(Cl)cc1
InChIKey: RPNHICMPPMSPNL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction of MT-stimulated ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 335.88, ALogP 5.41, HBA 1, HBD 1, PSA 26.02, QED 0.6
Compound (SMILES): Cc1ccc(C(CCC(N)C(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIKey: SNWPAIZRMSCBKP-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 359.47, ALogP 4.52, HBA 2, HBD 2, PSA 63.32, QED 0.61
Compound (SMILES): Cc1ccc(C(CC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIKey: SNWPAIZRMSCBKP-QFIPXVFZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction of MT-stimulated ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 359.47, ALogP 4.52, HBA 2, HBD 2, PSA 63.32, QED 0.61
Compound (SMILES): Cc1ccc(C(CC[C@@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIKey: SNWPAIZRMSCBKP-JOCHJYFZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction of MT-stimulated ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 359.47, ALogP 4.52, HBA 2, HBD 2, PSA 63.32, QED 0.61
Compound (SMILES): Cc1ccc(C(CCCN)(c2ccccc2)c2ccccc2)cc1
InChIKey: GSGATAFHWZDEFM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction of MT-stimulated ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 315.46, ALogP 5.07, HBA 1, HBD 1, PSA 26.02, QED 0.63
Compound (SMILES): N#Cc1cccc(C(SCCN)(c2ccccc2)c2ccccc2)c1
InChIKey: FCSWXHOCMJBZFW-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain basal ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 542.4 nM (pChEMBL 6.269999980926514)
Descriptors: MW 344.48, ALogP 4.54, HBA 3, HBD 1, PSA 49.81, QED 0.67
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)O
InChIKey: YHNZZKJGERGDQX-NRFANRHFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor membrane fractions
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 416.56, ALogP 3.93, HBA 4, HBD 2, PSA 88.4, QED 0.74
Compound (SMILES): O=C(N[C@H](C(=O)O)c1ccccc1)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIKey: YFPOEFGJMGESDL-DEOSSOPVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as increase in forskolin-induced cAMP levels after 20 mins
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 450.58, ALogP 4.64, HBA 4, HBD 2, PSA 88.4, QED 0.67
Compound (SMILES): O=C(N[C@@H](C(=O)O)c1ccccc1)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIKey: YFPOEFGJMGESDL-XMMPIXPASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as increase in forskolin-induced cAMP levels after 20 mins
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 450.58, ALogP 4.64, HBA 4, HBD 2, PSA 88.4, QED 0.67
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIKey: RZPQNQHLKGKIQH-DEOSSOPVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as increase in forskolin-induced cAMP levels after 20 mins
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 464.61, ALogP 4.51, HBA 4, HBD 2, PSA 88.4, QED 0.63
Compound (SMILES): O=C(O)c1ccccc1NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIKey: DGXNMDKWOLELKS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as increase in forskolin-induced cAMP levels after 20 mins
Measurement: IC50 = 657 nM (pChEMBL 6.179999828338623)
Descriptors: MW 436.55, ALogP 5.04, HBA 4, HBD 2, PSA 88.4, QED 0.69
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)c1
InChIKey: GQDGUEQVALMWAN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as increase in forskolin-induced cAMP levels after 20 mins
Measurement: IC50 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 436.55, ALogP 5.04, HBA 4, HBD 2, PSA 88.4, QED 0.69
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2[nH]c(-c3cccnc3)cc2c1=O
InChIKey: UEXHMVRTCMQTTN-LJQANCHMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.5, ALogP 2.63, HBA 7, HBD 2, PSA 116.62, QED 0.52
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c(Br)c[nH]c2c1=O
InChIKey: ILQNYZWFPNGSDX-CQSZACIVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.31, ALogP 2.33, HBA 6, HBD 2, PSA 103.73, QED 0.67
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/OCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIKey: OAPBQIHODIGRHH-NRIOWHEZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I][D-Trp6]GnRH1 from GnRH receptor expressed in human pituitary membrane by gamma counting
Measurement: IC50 = 22.87 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1841.92
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/OCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIKey: PPOIXHLLHOJLEZ-JUNAJILQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I][D-Trp6]GnRH1 from GnRH receptor expressed in human pituitary membrane by gamma counting
Measurement: IC50 = 18.86 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1925.05
Compound (SMILES): CCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1C
InChIKey: QEKKQKSAUFTIBW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2 after 1 hr using [gamma-32P]ATP
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 382.42, ALogP 4.27, HBA 7, HBD 2, PSA 94.6, QED 0.66
Compound (SMILES): O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cc2ccccc2cc1O
InChIKey: UIBFVDIHIDUSHS-YDZHTSKRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.44, ALogP 4.45, HBA 6, HBD 2, PSA 87.72, QED 0.39
Compound (SMILES): COc1ccc2cc(S(=O)(=O)N[C@H](CC(=O)N[C@H](Cc3ccc(CN4[C@H](C)CCC[C@@H]4C)cc3)C(=O)N(C)C(C)C)c3ccc4c(c3)OCO4)ccc2c1.Cl
InChIKey: GLHHFOSVBQQNAW-GDYXXZBVSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: PDSP Secondary Binding target: CHRM5 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 840.81 nM (pChEMBL 6.079999923706055)
Descriptors: MW 756.97, ALogP 6.34, HBA 8, HBD 2, PSA 126.51, QED 0.15
Compound (SMILES): CC(C)=CCc1c(O)cc(-c2cc3ccc(O)cc3o2)cc1O
InChIKey: ZTGHWUWBQNCCOH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 catalytic domain (535 to 860) expressed in Escherichia coli BL21 using [3H]-cAMP/[3H]-cGMP after 15 mins by liquid scintillation counting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 310.35, ALogP 4.73, HBA 4, HBD 3, PSA 73.83, QED 0.61
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)Nc4cccc(Br)c4)cc3)c2cc1OC
InChIKey: SHKVYTQIJOOEMA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin) by radiometric protein kinase assay
Measurement: IC50 = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 495.33, ALogP 5.85, HBA 6, HBD 2, PSA 94.6, QED 0.35
Compound (SMILES): Nc1nc2ccccc2c2c1nc(CCCc1nc3c(N)nc4ccccc4c3n1Cc1ccccc1)n2Cc1ccccc1
InChIKey: MKGTVFYRRREUBJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in human PBMC assessed as inhibition of gardiquimod-induced IL-8 release after 12 hrs by bead array assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 588.72, ALogP 6.92, HBA 8, HBD 2, PSA 113.46, QED 0.2
Compound (SMILES): CCCCSc1nc2cc(OC)ccc2[nH]1
InChIKey: SUMJDTVJSTZJFC-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 236.34, ALogP 3.46, HBA 3, HBD 1, PSA 37.91, QED 0.64
Compound (SMILES): CCCCCSc1nc2cc(OC)ccc2[nH]1
InChIKey: JEZZAOQPWKKIKT-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 250.37, ALogP 3.85, HBA 3, HBD 1, PSA 37.91, QED 0.62
Compound (SMILES): CCCSc1nc2cc(OC)ccc2[nH]1
InChIKey: TYVFYXGXKSBOIK-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 222.31, ALogP 3.07, HBA 3, HBD 1, PSA 37.91, QED 0.81
Compound (SMILES): CCSc1nc2cc(OC)ccc2[nH]1
InChIKey: CZSQXDMMIUJHSK-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 208.29, ALogP 2.68, HBA 3, HBD 1, PSA 37.91, QED 0.79
Compound (SMILES): CCCCCCSc1nc2cc(OC)ccc2[nH]1
InChIKey: VXHDUQXXAHZWMP-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 264.39, ALogP 4.24, HBA 3, HBD 1, PSA 37.91, QED 0.6
Compound (SMILES): CCCCCCCSc1nc2cc(OC)ccc2[nH]1
InChIKey: BLUDPRGGEJCLGM-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 278.42, ALogP 4.63, HBA 3, HBD 1, PSA 37.91, QED 0.56
Compound (SMILES): COc1ccc2[nH]c(SCC(C)C)nc2c1
InChIKey: ZEGLOXZHHNZQFC-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 236.34, ALogP 3.32, HBA 3, HBD 1, PSA 37.91, QED 0.83
Compound (SMILES): COc1ccc2[nH]c(SCC(C)(C)C)nc2c1
InChIKey: ZWFGREILWFKZPZ-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 250.37, ALogP 3.71, HBA 3, HBD 1, PSA 37.91, QED 0.84
Compound (SMILES): COc1ccc2[nH]c(SCC3CC3)nc2c1
InChIKey: BNQHARADWSRQDE-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 234.32, ALogP 3.07, HBA 3, HBD 1, PSA 37.91, QED 0.83
Compound (SMILES): COc1ccc2[nH]c(SCC3CCCCC3)nc2c1
InChIKey: CXDABZKLWORATA-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 276.4, ALogP 4.24, HBA 3, HBD 1, PSA 37.91, QED 0.85
Compound (SMILES): COc1ccc2[nH]c(SCCCO)nc2c1
InChIKey: FUVYXGUCJOVMNB-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 238.31, ALogP 2.05, HBA 4, HBD 2, PSA 58.14, QED 0.62
Compound (SMILES): COc1ccc2[nH]c(SCCCC(=O)O)nc2c1
InChIKey: SEPBORGDHRCCDG-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 266.32, ALogP 2.53, HBA 4, HBD 2, PSA 75.21, QED 0.62
Compound (SMILES): COc1ccc2[nH]c(SCc3ccccc3)nc2c1
InChIKey: OEFRKYNZBGSTRS-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 270.36, ALogP 3.86, HBA 3, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc(C)cc3)nc2c1
InChIKey: HRUYBRGMRSNLNW-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 284.38, ALogP 4.17, HBA 3, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc(C(C)C)cc3)nc2c1
InChIKey: OLVGVEZGCNJPGR-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 312.44, ALogP 4.99, HBA 3, HBD 1, PSA 37.91, QED 0.67
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc(C(C)(C)C)cc3)nc2c1
InChIKey: OUXJOASRGMYGSX-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 326.47, ALogP 5.16, HBA 3, HBD 1, PSA 37.91, QED 0.67
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc(Cl)cc3)nc2c1
InChIKey: ZBCSNQSIGXWJKU-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 304.8, ALogP 4.52, HBA 3, HBD 1, PSA 37.91, QED 0.72
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc(Br)cc3)nc2c1
InChIKey: LWYPYTJNIOQAJR-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 349.25, ALogP 4.63, HBA 3, HBD 1, PSA 37.91, QED 0.7
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc(I)cc3)nc2c1
InChIKey: FBPRLONMUCVTOT-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 396.25, ALogP 4.47, HBA 3, HBD 1, PSA 37.91, QED 0.52
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc(C(=O)O)cc3)nc2c1
InChIKey: IEQJLSGPTIUFRS-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 314.37, ALogP 3.56, HBA 4, HBD 2, PSA 75.21, QED 0.7
Compound (SMILES): COc1ccc2[nH]c(SCc3cccc(-c4ccccc4)c3)nc2c1
InChIKey: LISPYUNURYPUOP-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 346.46, ALogP 5.53, HBA 3, HBD 1, PSA 37.91, QED 0.48
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc4ccccc4n3)nc2c1
InChIKey: CTYYDYWKCWWQAM-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 321.41, ALogP 4.41, HBA 4, HBD 1, PSA 50.8, QED 0.57
Compound (SMILES): COc1ccc2[nH]c(SCc3cccc(Oc4ccccc4)c3)nc2c1
InChIKey: VWGACEKTAOFWMP-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 362.45, ALogP 5.66, HBA 4, HBD 1, PSA 47.14, QED 0.45
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc(OCc4ccccc4)cc3)nc2c1
InChIKey: KUIKUTZPAAIPGN-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 376.48, ALogP 5.44, HBA 4, HBD 1, PSA 47.14, QED 0.44
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CO)c1
InChIKey: KVPHEHYVYXULIR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 in human whole blood assessed as inhibition of TARC-induced CD4+ CCR4+lymphocyte chemotaxis measuring F-actin content
Measurement: Kd = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 463.97, ALogP 4.1, HBA 7, HBD 2, PSA 93.45, QED 0.43
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(C(N)=O)c1
InChIKey: MLFCJHOGZMGVGN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 in human whole blood assessed as inhibition of TARC-induced CD4+ CCR4+lymphocyte chemotaxis measuring F-actin content
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 476.97, ALogP 3.71, HBA 7, HBD 2, PSA 116.31, QED 0.42
Compound (SMILES): O=C([C@H]1CCCCN1)N1CCN(c2nc(NCc3ccc(Cl)cc3Cl)c3cccnc3n2)CC1
InChIKey: GDQQUDANFRCFMF-HXUWFJFHSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 in human whole blood assessed as inhibition of TARC-induced CD4+ CCR4+lymphocyte chemotaxis measuring F-actin content
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 500.43, ALogP 3.73, HBA 7, HBD 2, PSA 86.28, QED 0.55
Compound (SMILES): COc1ccc(COc2nc(Br)cnc2NS(=O)(=O)c2ccc(C)cc2)cc1OCCN(C)C
InChIKey: RNYPICBYZMHNQT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 in human whole blood assessed as inhibition of TARC-induced CD4+ CCR4+lymphocyte chemotaxis measuring F-actin content
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 551.46, ALogP 3.88, HBA 8, HBD 1, PSA 102.88, QED 0.38
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1ccccc1
InChIKey: YVAZVUOWPQLLBX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 in human whole blood assessed as inhibition of TARC-induced CD4+ CCR4+lymphocyte chemotaxis measuring F-actin content
Measurement: Kd = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 433.94, ALogP 4.61, HBA 6, HBD 1, PSA 73.22, QED 0.48
Compound (SMILES): COc1ccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(OC)cccc32)cc1OC
InChIKey: GGAQTSDQMPFHNX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 in human whole blood assessed as inhibition of TARC-induced CD4+ CCR4+lymphocyte chemotaxis measuring F-actin content
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 493.99, ALogP 4.63, HBA 8, HBD 1, PSA 91.68, QED 0.38
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CN)c1
InChIKey: RFGAKHZYGOSPPE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 in human whole blood assessed as inhibition of TARC-induced CD4+ CCR4+lymphocyte chemotaxis measuring F-actin content
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 462.98, ALogP 4.07, HBA 7, HBD 2, PSA 99.24, QED 0.43
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(C)=O)c1
InChIKey: XJIPRGACXFXEME-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 in human whole blood assessed as inhibition of TARC-induced CD4+ CCR4+lymphocyte chemotaxis measuring F-actin content
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 505.02, ALogP 4.25, HBA 7, HBD 2, PSA 102.32, QED 0.37
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)CO)c1
InChIKey: BVOPWMBIOVEEKK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 in human whole blood assessed as inhibition of TARC-induced CD4+ CCR4+lymphocyte chemotaxis measuring F-actin content
Measurement: Kd = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 521.02, ALogP 3.22, HBA 8, HBD 3, PSA 122.55, QED 0.31
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)C(C)O)c1
InChIKey: QJSXGCHBKRJQEV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 in human whole blood assessed as inhibition of TARC-induced CD4+ CCR4+lymphocyte chemotaxis measuring F-actin content
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 535.05, ALogP 3.61, HBA 8, HBD 3, PSA 122.55, QED 0.3
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)C(C)(C)O)c1
InChIKey: YTEVTHHGQMUPHC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 in human whole blood assessed as inhibition of TARC-induced CD4+ CCR4+lymphocyte chemotaxis measuring F-actin content
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 549.07, ALogP 4, HBA 8, HBD 3, PSA 122.55, QED 0.29
Compound (SMILES): O=C(N1CC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)[C@@H](O)C1)C1(C(F)(F)F)CC1
InChIKey: WHEYZXVMHYWLKF-GHTZIAJQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 523.91, ALogP 4.22, HBA 4, HBD 1, PSA 74.68, QED 0.61
Compound (SMILES): O=C(N1CC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)[C@H](O)C1)C1(C(F)(F)F)CC1
InChIKey: WHEYZXVMHYWLKF-WIYYLYMNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 523.91, ALogP 4.22, HBA 4, HBD 1, PSA 74.68, QED 0.61
Compound (SMILES): COc1ccc2[nH]c(SCc3ccccn3)nc2c1
InChIKey: ASVPNBDOVHTUEM-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 271.35, ALogP 3.26, HBA 4, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): CCOc1ccc2[nH]c(SCc3ccccn3)nc2c1
InChIKey: NCPZEGFWCSOTGE-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 285.37, ALogP 3.65, HBA 4, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): Cc1ccc2[nH]c(SCc3ccccn3)nc2c1
InChIKey: RRLQDVNNRUSNKR-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 255.35, ALogP 3.56, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): FC(F)Oc1ccc2[nH]c(SCc3ccccn3)nc2c1
InChIKey: RDJRSUIPIPBMAH-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 307.32, ALogP 3.85, HBA 4, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): Nc1ccc2[nH]c(SCc3ccccn3)nc2c1
InChIKey: XLAHUVMRXXMPOW-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 256.33, ALogP 2.83, HBA 4, HBD 2, PSA 67.59, QED 0.56
Compound (SMILES): Cl.O=C(NCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(=O)c2ccccc2o1
InChIKey: FYEQCHUPAGXNOZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 525.69, ALogP 7.18, HBA 5, HBD 2, PSA 84.23, QED 0.18
Compound (SMILES): Cl.O=C(NCCCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1cc(=O)c2ccccc2o1
InChIKey: XAKLRCAVWWUIPM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 560.14, ALogP 7.84, HBA 5, HBD 2, PSA 84.23, QED 0.16
Compound (SMILES): COc1ccc2oc(C(=O)NCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc(=O)c2c1.Cl
InChIKey: RBMLUMWBPKNVCQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 0.324 nM (pChEMBL 9.489999771118164)
Descriptors: MW 555.72, ALogP 7.19, HBA 6, HBD 2, PSA 93.46, QED 0.16
Compound (SMILES): COc1ccc2oc(C(=O)NCCCCCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)cc(=O)c2c1.Cl
InChIKey: MUEBLLUHIUUWPE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 0.425 nM (pChEMBL 9.369999885559082)
Descriptors: MW 590.16, ALogP 7.84, HBA 6, HBD 2, PSA 93.46, QED 0.15
Compound (SMILES): COc1cc(OC)c2c(=O)cc(C(=O)NCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)oc2c1.Cl
InChIKey: DMDZQGPUTLHCDN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 0.325 nM (pChEMBL 9.489999771118164)
Descriptors: MW 585.75, ALogP 7.2, HBA 7, HBD 2, PSA 102.69, QED 0.14
Compound (SMILES): COc1cc(OC)c2c(=O)cc(C(=O)NCCCCCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)oc2c1.Cl
InChIKey: RICIIYBGYBBNDN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 620.19, ALogP 7.85, HBA 7, HBD 2, PSA 102.69, QED 0.13
Compound (SMILES): COc1cc2oc(C(=O)NCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc(=O)c2cc1OC.Cl
InChIKey: RFQVXAFXUKLVRK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 585.75, ALogP 7.2, HBA 7, HBD 2, PSA 102.69, QED 0.14