lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccccc1C(C(=O)Nc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1)N(C)C
InChIKey: JAHXQCZCZURPTI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) by FRET-based homogenous assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 477.59, ALogP 3.68, HBA 5, HBD 3, PSA 121.18, QED 0.37
Compound (SMILES): NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(NC(=O)C(c4ccsc4)N4CCCC4)cc23)c1
InChIKey: JBZRAEUHDPMQSF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3 (unknown origin) by FRET-based homogenous assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.6, ALogP 3.71, HBA 6, HBD 3, PSA 121.18, QED 0.39
Compound (SMILES): O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)c1ccc(Cl)s1
InChIKey: FAHBXTXHOUMNTM-ZFWWWQNUSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a using CH3SO2-(D)CHG Gly-Arg-pNA, Biophen-CS51 chromogenic substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.9, ALogP 2.28, HBA 7, HBD 1, PSA 97.41, QED 0.75
Compound (SMILES): O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCCCC4=O)cc3OC[C@@H]12)c1ccc(Cl)s1
InChIKey: JCTRHKZXDDIGIB-HOCLYGCPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Human Thrombin Assay: The inhibitory activity on human thrombin was determined by using a buffer (10 mM HEPES buffer, pH 7.4, 2 mM CaCl2). Appropriate wells in the Greiner 384 microtiter plate were used to determine IC50. A buffer contained 50 μL human thrombin (Sigma; T8885), the final concentration of which was 0.05 NIH unit/mL. A buffer containing 2 μL 2% (V/V) DMSO (control group which was free of inhibition) or various concentration of the compound to be tested was diluted in the buffer containing 2% (V/V) DMSO. A buffer containing 48 μL substrate S-2238 (Chromogenix; Chemical formula: H-D-Phe-Pip-Arg-pNA.2HCl) was added, the final concentration was 30 μM. In this assay, the compound to be tested and the enzyme were pre-incubated for 10 minutes, the substrate was added to give a final volume of 100 μL to start the assay.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.93, ALogP 3.43, HBA 6, HBD 1, PSA 88.18, QED 0.75
Compound (SMILES): O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3SC[C@@H]12)c1ccc(Cl)s1
InChIKey: UFIIHRKNTSGIDF-KBPBESRZSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a using CH3SO2-(D)CHG Gly-Arg-pNA, Biophen-CS51 chromogenic substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 479.97, ALogP 2.99, HBA 7, HBD 1, PSA 88.18, QED 0.72
Compound (SMILES): O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3CC[C@@H]12)c1ccc(Cl)s1
InChIKey: DWIJIDWSULQVIV-HOTGVXAUSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a using CH3SO2-(D)CHG Gly-Arg-pNA, Biophen-CS51 chromogenic substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.93, ALogP 2.83, HBA 6, HBD 1, PSA 88.18, QED 0.76
Compound (SMILES): O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3NC[C@@H]12)c1ccc(Cl)s1
InChIKey: OBFDBUDQIYACGH-GJZGRUSLSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a using CH3SO2-(D)CHG Gly-Arg-pNA, Biophen-CS51 chromogenic substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.92, ALogP 2.31, HBA 7, HBD 2, PSA 100.21, QED 0.72
Compound (SMILES): CCNCCc1c[nH]c2ccccc12
InChIKey: TZWUSTVNAVKAPA-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of NET-mediated norepinephrine release in rat brain synaptosomes by [3H]NE release assay
Measurement: IC50 = 3862 nM (pChEMBL 5.409999847412109)
Descriptors: MW 188.27, ALogP 2.32, HBA 1, HBD 2, PSA 27.82, QED 0.71
Compound (SMILES): Cn1cc(CCN)c2ccccc21
InChIKey: CAAGZPJPCKMFBD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5HT2A receptor (unknown origin) by cell based calcium mobilization assay
Measurement: EC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 174.25, ALogP 1.68, HBA 2, HBD 1, PSA 30.95, QED 0.74
Compound (SMILES): Cc1ccc2c(CCN)c[nH]c2c1
InChIKey: GEVXFHYJXGYXJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5HT2A receptor (unknown origin) by cell based calcium mobilization assay
Measurement: EC50 = 75.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 174.25, ALogP 1.98, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): NCCc1c[nH]c2c(Cl)cccc12
InChIKey: QKRNGBURTLCWBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5HT2A receptor (unknown origin) by cell based calcium mobilization assay
Measurement: EC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 194.66, ALogP 2.32, HBA 1, HBD 2, PSA 41.81, QED 0.76
Compound (SMILES): COc1cccc2c(CCN)c[nH]c12
InChIKey: ZUJIGHUQQNOCAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5HT2A receptor (unknown origin) by cell based calcium mobilization assay
Measurement: EC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 190.25, ALogP 1.68, HBA 2, HBD 2, PSA 51.04, QED 0.77
Compound (SMILES): CC[C@H](N)Cc1c[nH]c2ccccc12
InChIKey: ZXUMUPVQYAFTLF-JTQLQIEISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Activity at SERT in rat synaptosomes assessed as release of [3H]HT after 5 mins by liquid scintillation counting method
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 188.27, ALogP 2.45, HBA 1, HBD 2, PSA 41.81, QED 0.76
Compound (SMILES): CC[C@@H](N)Cc1c[nH]c2ccccc12
InChIKey: ZXUMUPVQYAFTLF-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5HT2A receptor (unknown origin) by cell based calcium mobilization assay
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 188.27, ALogP 2.45, HBA 1, HBD 2, PSA 41.81, QED 0.76
Compound (SMILES): CCC(N)Cc1c[nH]c2ccc(Cl)cc12
InChIKey: LBURKXNSAFJELW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT-mediated dopamine release in rat brain synaptosomes by [3H]DA release assay
Measurement: IC50 = 1838 nM (pChEMBL 5.739999771118164)
Descriptors: MW 222.72, ALogP 3.1, HBA 1, HBD 2, PSA 41.81, QED 0.82
Compound (SMILES): CCC(N)Cc1c[nH]c2ccc(F)cc12
InChIKey: QGUZSMSUGSSPNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5HT2A receptor (unknown origin) by cell based calcium mobilization assay
Measurement: EC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 206.26, ALogP 2.59, HBA 1, HBD 2, PSA 41.81, QED 0.8
Compound (SMILES): O=C(NOCCO)c1oc2ccncc2c1Nc1ccc(I)cc1F
InChIKey: LVHMCPRJISQGAK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.2, ALogP 2.97, HBA 6, HBD 3, PSA 96.62, QED 0.3
Compound (SMILES): O=C(NOCCO)c1ccc2cncn2c1Nc1ccc(I)cc1F
InChIKey: RFWVETIZUQEJEF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.22, ALogP 2.48, HBA 6, HBD 3, PSA 87.89, QED 0.3
Compound (SMILES): O=C(NOCCO)c1ccn2cncc2c1Nc1ccc(I)cc1F
InChIKey: GERXWWPNRKXYSR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.22, ALogP 2.48, HBA 6, HBD 3, PSA 87.89, QED 0.3
Compound (SMILES): C=CC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: NTUJACGXFSGTKR-ZWLNRFIDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of human kappa opioid receptor expressed in HEK293T cells assessed as inhibition of cAMP production after 30 mins
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 444.48, ALogP 3.17, HBA 8, HBD 0, PSA 109.11, QED 0.4
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)C=C(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: XSEZBEPAXSPBEH-CGPRNCPCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of human kappa opioid receptor expressed in HEK293T cells assessed as inhibition of cAMP production after 30 mins
Measurement: EC50 = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 472.53, ALogP 3.95, HBA 8, HBD 0, PSA 109.11, QED 0.37
Compound (SMILES): C=C(C)CC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: ONTPCCFVKPBIOS-CGPRNCPCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of human kappa opioid receptor expressed in HEK293T cells assessed as inhibition of cAMP production after 30 mins
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 472.53, ALogP 3.95, HBA 8, HBD 0, PSA 109.11, QED 0.36
Compound (SMILES): C/C=C/C(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: FQKWDYCZFLBTAI-MNHZPUFASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of human kappa opioid receptor expressed in HEK293T cells assessed as inhibition of cAMP production after 30 mins
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 458.51, ALogP 3.56, HBA 8, HBD 0, PSA 109.11, QED 0.38
Compound (SMILES): C=CCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: PDQFOXCCJGTESG-GEJGOZOKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of human kappa opioid receptor expressed in HEK293T cells assessed as inhibition of cAMP production after 30 mins
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 458.51, ALogP 3.56, HBA 8, HBD 0, PSA 109.11, QED 0.37
Compound (SMILES): C/C=C(\C)C(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: NKNYLHLZYSEEDI-MBGZBIFISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of human kappa opioid receptor expressed in HEK293T cells assessed as inhibition of cAMP production after 30 mins
Measurement: EC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 472.53, ALogP 3.95, HBA 8, HBD 0, PSA 109.11, QED 0.37
Compound (SMILES): C=CC(C)C(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: DRCWQDMAUATYBR-WNJQCCKXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of human kappa opioid receptor expressed in HEK293T cells assessed as inhibition of cAMP production after 30 mins
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 472.53, ALogP 3.8, HBA 8, HBD 0, PSA 109.11, QED 0.36
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C/c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: XPJHJULZYKDCOT-AJNFXCHLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of human kappa opioid receptor expressed in HEK293T cells assessed as inhibition of cAMP production after 30 mins
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 520.58, ALogP 4.69, HBA 8, HBD 0, PSA 109.11, QED 0.32
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C/c2ccccc2OC)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: XCRGDYSKZCNCPU-JQYRWUOASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of human kappa opioid receptor expressed in HEK293T cells assessed as inhibition of cAMP production after 30 mins
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 550.6, ALogP 4.7, HBA 9, HBD 0, PSA 118.34, QED 0.29
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C/c2ccc(OC)cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: NHRBLWRTISNPKM-XPXGAMCDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of human kappa opioid receptor expressed in HEK293T cells assessed as inhibition of cAMP production after 30 mins
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 550.6, ALogP 4.7, HBA 9, HBD 0, PSA 118.34, QED 0.29
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C/c2cc(OC)ccc2OC)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: VIWGUIYNVDSJQW-ISPAZOJJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of human kappa opioid receptor expressed in HEK293T cells assessed as inhibition of cAMP production after 30 mins
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 580.63, ALogP 4.71, HBA 10, HBD 0, PSA 127.57, QED 0.26
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C/c2ccc(OC)cc2OC)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: JZOVKOFRTQJSPO-PGVZLHRESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of human kappa opioid receptor expressed in HEK293T cells assessed as inhibition of cAMP production after 30 mins
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 580.63, ALogP 4.71, HBA 10, HBD 0, PSA 127.57, QED 0.26
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: KSBSFBUHTGTCQD-UYSUQMGQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of human kappa opioid receptor expressed in HEK293T cells assessed as inhibition of cAMP production after 30 mins
Measurement: EC50 = 1799 nM (pChEMBL 5.75)
Descriptors: MW 610.66, ALogP 4.72, HBA 11, HBD 0, PSA 136.8, QED 0.23
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C/c2ccc3c(c2)OCO3)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: WYYKJTQJARVRLI-PRSJBHDFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of human kappa opioid receptor expressed in HEK293T cells assessed as inhibition of cAMP production after 30 mins
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 564.59, ALogP 4.42, HBA 10, HBD 0, PSA 127.57, QED 0.29
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C/c2ccccc2[N+](=O)[O-])C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: SPGQQODZCITPFQ-WCWHRKERSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of human kappa opioid receptor expressed in HEK293T cells assessed as inhibition of cAMP production after 30 mins
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 565.58, ALogP 4.6, HBA 10, HBD 0, PSA 152.25, QED 0.16
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: GAHIBVXJBPGMJR-HJPAIZOPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of human kappa opioid receptor expressed in HEK293T cells assessed as inhibition of cAMP production after 30 mins
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 565.58, ALogP 4.6, HBA 10, HBD 0, PSA 152.25, QED 0.16
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C/c2ccccc2C(F)(F)F)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: MXRQERLCKJPING-DKTSLWECSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of human kappa opioid receptor expressed in HEK293T cells assessed as inhibition of cAMP production after 30 mins
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 588.58, ALogP 5.71, HBA 8, HBD 0, PSA 109.11, QED 0.25
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C/c2ccc(C(F)(F)F)cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: IDOZPFRBGUOOCQ-HJPAIZOPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of human kappa opioid receptor expressed in HEK293T cells assessed as inhibition of cAMP production after 30 mins
Measurement: EC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 588.58, ALogP 5.71, HBA 8, HBD 0, PSA 109.11, QED 0.25
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C/c2cc(C(F)(F)F)ccc2C(F)(F)F)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: SUNSCRUZBUVEFH-ULSWFXIYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of human kappa opioid receptor expressed in HEK293T cells assessed as inhibition of cAMP production after 30 mins
Measurement: EC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 656.57, ALogP 6.73, HBA 8, HBD 0, PSA 109.11, QED 0.15
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C/c2cccnc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: FAEPWQYKHXJWRK-UIQUMDBRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of human kappa opioid receptor expressed in HEK293T cells assessed as inhibition of cAMP production after 30 mins
Measurement: EC50 = 1762 nM (pChEMBL 5.75)
Descriptors: MW 521.57, ALogP 4.09, HBA 9, HBD 0, PSA 122, QED 0.33
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C/c2ccsc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: HFQQZBGZKPQOGE-RRXSBXBLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of human kappa opioid receptor expressed in HEK293T cells assessed as inhibition of cAMP production after 30 mins
Measurement: EC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 526.61, ALogP 4.76, HBA 9, HBD 0, PSA 109.11, QED 0.31
Compound (SMILES): CN(C)c1ccc2nc3ccc(N)cc3[s+]c2c1.[Cl-]
InChIKey: PGWTYMLATMNCCZ-UHFFFAOYSA-M
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of human recombinant brain tau protein (412 amino acid residues) filament assembly expressed in Escherichia coli BL21(DE3) by electron microscopic analysis in presence of heparin
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 256.35, ALogP 3.38, HBA 3, HBD 1, PSA 42.15, QED 0.41
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cc2ccc(-c3ccc4nccn4c3)cc2)no1
InChIKey: ODVKEUNDHWFSOX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) pre-incubated for 60 mins before substrate addition in presence of 9 uM ATP by microfluidic assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 374.44, ALogP 4.47, HBA 5, HBD 1, PSA 72.43, QED 0.57
Compound (SMILES): O=C(C1CC1)N1CC2CC(C1)N2
InChIKey: HBRLNTBOOKFZCC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 166.22, ALogP -0.03, HBA 2, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): CC(=O)N1CC2CC(C1)N2
InChIKey: NQSGGIDOQYCFCP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 140.19, ALogP -0.42, HBA 2, HBD 1, PSA 32.34, QED 0.5
Compound (SMILES): CCC(=O)N1CC2CC(C1)N2
InChIKey: KMZCUSKKQFNPIY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 154.21, ALogP -0.03, HBA 2, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): CCCC(=O)N1CC2CC(C1)N2
InChIKey: FIIBHEYGLZGMCK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 168.24, ALogP 0.36, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): CC(C)C(=O)N1CC2CC(C1)N2
InChIKey: PKIKIQOOXGRVIT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 168.24, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): O=C(C1CCC1)N1CC2CC(C1)N2
InChIKey: IBKIPEZDVFQTJT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 180.25, ALogP 0.36, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(C1CCCC1)N1CC2CC(C1)N2
InChIKey: JWEOQIUDCVEFPL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 194.28, ALogP 0.75, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): O=C(C1CC=CC1)N1CC2CC(C1)N2
InChIKey: LFBLWBXTTPQJNY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 192.26, ALogP 0.53, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): O=C([C@H]1C[C@H]1F)N1CC2CC(C1)N2
InChIKey: AQYPBNGIIYVIBQ-RLXKETGRSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 184.21, ALogP -0.08, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C([C@@H]1C[C@@H]1F)N1CC2CC(C1)N2
InChIKey: AQYPBNGIIYVIBQ-CRYROECRSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 184.21, ALogP -0.08, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C([C@H]1C[C@@H]1F)N1CC2CC(C1)N2
InChIKey: AQYPBNGIIYVIBQ-GHNGIAPOSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 184.21, ALogP -0.08, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C([C@@H]1C[C@H]1F)N1CC2CC(C1)N2
InChIKey: AQYPBNGIIYVIBQ-DWYQZRHDSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 184.21, ALogP -0.08, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): C[C@@H]1C[C@@H]1C(=O)N1CC2CC(C1)N2
InChIKey: INYNWEUTASDACG-KHONBHQKSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): C[C@H]1C[C@H]1C(=O)N1CC2CC(C1)N2
InChIKey: INYNWEUTASDACG-DFAZKQQPSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CC2CC(C1)N2
InChIKey: INYNWEUTASDACG-MDVIFZSFSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): C[C@H]1C[C@@H]1C(=O)N1CC2CC(C1)N2
InChIKey: INYNWEUTASDACG-KRTGUUSXSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): CC1(C)CC1C(=O)N1CC2CC(C1)N2
InChIKey: LJEPPQATHWQMBV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 194.28, ALogP 0.61, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): O=C(C1CC1(F)F)N1CC2CC(C1)N2
InChIKey: VXQLPXYMYHKASH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 202.2, ALogP 0.21, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Br)cc2)c1
InChIKey: DSTKQECXQMKQLN-WSDLNYQXSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8P2U9
Assay: Non-competitive inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before NAD+ substrate addition by spectrophotometry
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 390.28, ALogP 4.7, HBA 3, HBD 3, PSA 73.72, QED 0.4
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSSCC/C=C/[C@@H]2CC(=O)NCc3nc(cs3)C3=N[C@@](C)(CS3)C(=O)N[C@@H](C(C)C)C(=O)O2)OC1=O
InChIKey: VXQMEGLYMWVBHB-UOLLFOIHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 30 mins in presence of BSA and DTT by fluorescence assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 991.34, ALogP 5.22, HBA 18, HBD 4, PSA 219.5, QED 0.1
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSSC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC1=O
InChIKey: CALHFQHOBJNLIX-RSBYQUQBSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 30 mins in presence of BSA and DTT by fluorescence assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 772.05, ALogP 5.03, HBA 14, HBD 3, PSA 174.38, QED 0.1
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)NCCN3CCCC3)c2C)c(F)c1
InChIKey: NKKNQMFHKZEGQU-KQWNVCNZSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A2 (unknown origin) using 3-cyano-7-ethoxycoumarin substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.64, ALogP 4.06, HBA 6, HBD 5, PSA 144.66, QED 0.25
Compound (SMILES): CCN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1
InChIKey: FJPQEOQGIZSLES-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Activity at human muscarinic acetylcholine receptor subtype 2 expressed in CHO cells co-transfected with chimeric Gqi5 by calcium mobilization assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 494.54, ALogP 4.03, HBA 4, HBD 1, PSA 86.37, QED 0.56
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1cccc(F)c1
InChIKey: QBERUZDRNWBNOV-MJBXVCDLSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) expressed in baculovirus expression system using Nle-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 293.32, ALogP 1.55, HBA 3, HBD 1, PSA 70.12, QED 0.92
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1ccc(I)cc1
InChIKey: FWANBQMVYZYPCT-YUTCNCBUSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) expressed in baculovirus expression system using Nle-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 401.22, ALogP 2.01, HBA 3, HBD 1, PSA 70.12, QED 0.79
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1ccc(Cl)cc1Cl
InChIKey: ONRMYFPPPIJZIS-XQQFMLRXSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) expressed in baculovirus expression system using Nle-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 344.22, ALogP 2.72, HBA 3, HBD 1, PSA 70.12, QED 0.91
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1ccc(Cl)c(Cl)c1
InChIKey: JBPNPLREHXKRHY-TUAOUCFPSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) expressed in baculovirus expression system using Nle-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 344.22, ALogP 2.72, HBA 3, HBD 1, PSA 70.12, QED 0.91
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: ROKKOEGCWJIYBM-AXFHLTTASA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) expressed in baculovirus expression system using Nle-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 329.3, ALogP 1.83, HBA 3, HBD 1, PSA 70.12, QED 0.68
Compound (SMILES): N#C[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)C[C@H](N)Cc1ccc(Cl)cc1Cl
InChIKey: AAMHEKBKKUYLPS-GUSZCTEKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) expressed in baculovirus expression system using Nle-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 366.29, ALogP 3.55, HBA 3, HBD 1, PSA 70.12, QED 0.89
Compound (SMILES): N#C[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: LVDNNHBINPPRBD-IMODNSLOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) expressed in baculovirus expression system using Nle-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 12460 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.37, ALogP 2.66, HBA 3, HBD 1, PSA 70.12, QED 0.85
Compound (SMILES): O=c1nc(N2CCN(CC3CCCCC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12
InChIKey: BJDZBXGJNBMCAV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 456.49, ALogP 4.29, HBA 7, HBD 0, PSA 79.58, QED 0.5
Compound (SMILES): CCc1cccc(CC)c1NC(=O)Nc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1
InChIKey: FMRUHQLKCRUMNL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in supersomes (unknown origin) using Dibenzylfluorescein as substrate after 10 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 463.56, ALogP 4.65, HBA 4, HBD 4, PSA 129.97, QED 0.33
Compound (SMILES): CCc1ccccc1C(C(=O)Nc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1)N(C)C
InChIKey: JAHXQCZCZURPTI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) by FRET-based homogenous assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 477.59, ALogP 3.68, HBA 5, HBD 3, PSA 121.18, QED 0.37
Compound (SMILES): NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(NC(=O)C(c4ccsc4)N4CCCC4)cc23)c1
InChIKey: JBZRAEUHDPMQSF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of GST-tagged human PLK4 (1-391 residues) phosphorylation by ELISA
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 481.6, ALogP 3.71, HBA 6, HBD 3, PSA 121.18, QED 0.39
Compound (SMILES): O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)c1ccc(Cl)s1
InChIKey: FAHBXTXHOUMNTM-ZFWWWQNUSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using S-2366 chromogenic substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.9, ALogP 2.28, HBA 7, HBD 1, PSA 97.41, QED 0.75
Compound (SMILES): O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCCCC4=O)cc3OC[C@@H]12)c1ccc(Cl)s1
InChIKey: JCTRHKZXDDIGIB-HOCLYGCPSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Human Trypsin Assay: The inhibitory activity on human trypsin was determined by using buffer (50 mM Tris, pH 8.2, and 20 mM CaCl2). Appropriate wells in the Greiner 384 microtiter plate were used to determine IC50. A buffer containing 50 μL human trypsin (Sigma; T6424), the final concentration was 0.39 BAEE unit/mL, a buffer containing 2 μL 2% (V/V) DMSO (control group which was free of inhibition) or various concentration of the compound to be tested was diluted in the buffer containing 2% (V/V) DMSO. A buffer containing substrate S-2222 (Chromogenix), the final concentration was 30 μM. In this assay, the compound to be tested and the enzyme were pre-incubated for 10 minutes and then 48 μL substrate was added to give a final volume of 100 μL to start the assay.
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 461.93, ALogP 3.43, HBA 6, HBD 1, PSA 88.18, QED 0.75
Compound (SMILES): O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3SC[C@@H]12)c1ccc(Cl)s1
InChIKey: UFIIHRKNTSGIDF-KBPBESRZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using S-2366 chromogenic substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 479.97, ALogP 2.99, HBA 7, HBD 1, PSA 88.18, QED 0.72
Compound (SMILES): O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3CC[C@@H]12)c1ccc(Cl)s1
InChIKey: DWIJIDWSULQVIV-HOTGVXAUSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using S-2366 chromogenic substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.93, ALogP 2.83, HBA 6, HBD 1, PSA 88.18, QED 0.76
Compound (SMILES): O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3NC[C@@H]12)c1ccc(Cl)s1
InChIKey: OBFDBUDQIYACGH-GJZGRUSLSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using S-2366 chromogenic substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.92, ALogP 2.31, HBA 7, HBD 2, PSA 100.21, QED 0.72
Compound (SMILES): CC[C@H](N)Cc1c[nH]c2ccccc12
InChIKey: ZXUMUPVQYAFTLF-JTQLQIEISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Activity at DAT in rat synaptosomes assessed as release of [3H]DA after 5 mins by liquid scintillation counting method
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 188.27, ALogP 2.45, HBA 1, HBD 2, PSA 41.81, QED 0.76
Compound (SMILES): CC[C@@H](N)Cc1c[nH]c2ccccc12
InChIKey: ZXUMUPVQYAFTLF-SNVBAGLBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Activity at SERT in rat synaptosomes assessed as release of [3H]HT after 5 mins by liquid scintillation counting method
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 188.27, ALogP 2.45, HBA 1, HBD 2, PSA 41.81, QED 0.76
Compound (SMILES): O=C(NOCCO)c1oc2ccncc2c1Nc1ccc(I)cc1F
InChIKey: LVHMCPRJISQGAK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.2, ALogP 2.97, HBA 6, HBD 3, PSA 96.62, QED 0.3
Compound (SMILES): O=C(NOCCO)c1ccc2cncn2c1Nc1ccc(I)cc1F
InChIKey: RFWVETIZUQEJEF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.22, ALogP 2.48, HBA 6, HBD 3, PSA 87.89, QED 0.3
Compound (SMILES): O=C(NOCCO)c1ccn2cncc2c1Nc1ccc(I)cc1F
InChIKey: GERXWWPNRKXYSR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 456.22, ALogP 2.48, HBA 6, HBD 3, PSA 87.89, QED 0.3
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cc2ccc(-c3ccc4nccn4c3)cc2)no1
InChIKey: ODVKEUNDHWFSOX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET C634R mutant (unknown origin) expressed in rat RAT1 cells assessed as reduction in Tyr1062 phosphorylation at 0.5 to 10 uM incubated for 2 hrs by immunoblotting method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 374.44, ALogP 4.47, HBA 5, HBD 1, PSA 72.43, QED 0.57
Compound (SMILES): C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Br)cc2)c1
InChIKey: DSTKQECXQMKQLN-WSDLNYQXSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Non-competitive inhibition of Cryptosporidium IMPDH preincubated for 10 mins before NAD+ substrate addition by spectrophotometry
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 390.28, ALogP 4.7, HBA 3, HBD 3, PSA 73.72, QED 0.4
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSSCC/C=C/[C@@H]2CC(=O)NCc3nc(cs3)C3=N[C@@](C)(CS3)C(=O)N[C@@H](C(C)C)C(=O)O2)OC1=O
InChIKey: VXQMEGLYMWVBHB-UOLLFOIHSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) incubated for 30 mins in presence of BSA and DTT by fluorescence assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 991.34, ALogP 5.22, HBA 18, HBD 4, PSA 219.5, QED 0.1
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSSC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC1=O
InChIKey: CALHFQHOBJNLIX-RSBYQUQBSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) incubated for 30 mins in presence of BSA and DTT by fluorescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 772.05, ALogP 5.03, HBA 14, HBD 3, PSA 174.38, QED 0.1
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)NCCN3CCCC3)c2C)c(F)c1
InChIKey: NKKNQMFHKZEGQU-KQWNVCNZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) using Vivid OOMR substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.64, ALogP 4.06, HBA 6, HBD 5, PSA 144.66, QED 0.25
Compound (SMILES): CCN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1
InChIKey: FJPQEOQGIZSLES-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Activity at human muscarinic acetylcholine receptor subtype 1 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 494.54, ALogP 4.03, HBA 4, HBD 1, PSA 86.37, QED 0.56
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: ROKKOEGCWJIYBM-AXFHLTTASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells after 20 mins by patch clamp assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 329.3, ALogP 1.83, HBA 3, HBD 1, PSA 70.12, QED 0.68
Compound (SMILES): N#C[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: LVDNNHBINPPRBD-IMODNSLOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells after 20 mins by patch clamp assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 351.37, ALogP 2.66, HBA 3, HBD 1, PSA 70.12, QED 0.85
Compound (SMILES): O=c1nc(N2CCN(CC3CCCCC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12
InChIKey: BJDZBXGJNBMCAV-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21 (DE3) cells assessed as formation of resorufin using FPR as substrate by Amplex Red hydrogen/peroxidase coupled assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 456.49, ALogP 4.29, HBA 7, HBD 0, PSA 79.58, QED 0.5
Compound (SMILES): CCc1cccc(CC)c1NC(=O)Nc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1
InChIKey: FMRUHQLKCRUMNL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in supersomes (unknown origin) using 7-benzyloxy-4-trifluoromethylcoumarin as substrate after 30 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 463.56, ALogP 4.65, HBA 4, HBD 4, PSA 129.97, QED 0.33
Compound (SMILES): CCc1ccccc1C(C(=O)Nc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1)N(C)C
InChIKey: JAHXQCZCZURPTI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 (unknown origin) by FRET-based homogenous assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 477.59, ALogP 3.68, HBA 5, HBD 3, PSA 121.18, QED 0.37
Compound (SMILES): NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(NC(=O)C(c4ccsc4)N4CCCC4)cc23)c1
InChIKey: JBZRAEUHDPMQSF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) by FRET-based homogenous assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 481.6, ALogP 3.71, HBA 6, HBD 3, PSA 121.18, QED 0.39
Compound (SMILES): O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)c1ccc(Cl)s1
InChIKey: FAHBXTXHOUMNTM-ZFWWWQNUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 79750 nM (pChEMBL 4.099999904632568)
Descriptors: MW 463.9, ALogP 2.28, HBA 7, HBD 1, PSA 97.41, QED 0.75
Compound (SMILES): O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCCCC4=O)cc3OC[C@@H]12)c1ccc(Cl)s1
InChIKey: JCTRHKZXDDIGIB-HOCLYGCPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 461.93, ALogP 3.43, HBA 6, HBD 1, PSA 88.18, QED 0.75
Compound (SMILES): O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3SC[C@@H]12)c1ccc(Cl)s1
InChIKey: UFIIHRKNTSGIDF-KBPBESRZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 479.97, ALogP 2.99, HBA 7, HBD 1, PSA 88.18, QED 0.72
Compound (SMILES): O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3CC[C@@H]12)c1ccc(Cl)s1
InChIKey: DWIJIDWSULQVIV-HOTGVXAUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 461.93, ALogP 2.83, HBA 6, HBD 1, PSA 88.18, QED 0.76
Compound (SMILES): CC[C@@H](N)Cc1c[nH]c2ccccc12
InChIKey: ZXUMUPVQYAFTLF-SNVBAGLBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Activity at DAT in rat synaptosomes assessed as release of [3H]DA after 5 mins by liquid scintillation counting method
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 188.27, ALogP 2.45, HBA 1, HBD 2, PSA 41.81, QED 0.76
Compound (SMILES): O=C(NOCCO)c1oc2ccncc2c1Nc1ccc(I)cc1F
InChIKey: LVHMCPRJISQGAK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.2, ALogP 2.97, HBA 6, HBD 3, PSA 96.62, QED 0.3
Compound (SMILES): O=C(NOCCO)c1ccc2cncn2c1Nc1ccc(I)cc1F
InChIKey: RFWVETIZUQEJEF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.22, ALogP 2.48, HBA 6, HBD 3, PSA 87.89, QED 0.3
Compound (SMILES): O=C(NOCCO)c1ccn2cncc2c1Nc1ccc(I)cc1F
InChIKey: GERXWWPNRKXYSR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 456.22, ALogP 2.48, HBA 6, HBD 3, PSA 87.89, QED 0.3
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)NCCN3CCCC3)c2C)c(F)c1
InChIKey: NKKNQMFHKZEGQU-KQWNVCNZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) using 3-cyano-7-ethoxycoumarin substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.64, ALogP 4.06, HBA 6, HBD 5, PSA 144.66, QED 0.25
Compound (SMILES): CCN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1
InChIKey: FJPQEOQGIZSLES-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Activity at rat muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 494.54, ALogP 4.03, HBA 4, HBD 1, PSA 86.37, QED 0.56