lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Oc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: QDAPTCCLPDRQOA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine Prostaglandin G/H synthase 1 (44 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 433.89, ALogP 5.45, HBA 5, HBD 0, PSA 57.53, QED 0.31
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NOCc1ccc([N+](=O)[O-])cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: UACAUPVKINRZBT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine Prostaglandin G/H synthase 1 (44 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 507.93, ALogP 5, HBA 7, HBD 1, PSA 112.7, QED 0.27
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OC(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: YCIPLRSQHFHPRU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine Prostaglandin G/H synthase 1 (44 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 399.87, ALogP 4.79, HBA 5, HBD 0, PSA 57.53, QED 0.58
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2c(C)ccc2C1
InChIKey: OAWCCPORHBJQQY-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: In vitro ability to displace [3H]pramipexole from high affinity binding sites of bovine cloned D2 receptors stably expressed in CHO cells.
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 234.39, ALogP 3.23, HBA 2, HBD 0, PSA 8.17, QED 0.76
Compound (SMILES): CCCN(CCC)[C@H]1CCn2c(CO)ccc2C1
InChIKey: FFZALGRQJRVCKO-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: In vitro ability to displace [3H]pramipexole from high affinity binding sites of bovine cloned D2 receptors stably expressed in CHO cells.
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 250.39, ALogP 2.42, HBA 3, HBD 1, PSA 28.4, QED 0.84
Compound (SMILES): CCCN(CCC)[C@H]1CCn2ccc(C=O)c2C1
InChIKey: VELJFQQYEQHBOB-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: In vitro ability to displace [3H]pramipexole from high affinity binding sites of bovine cloned D2 receptors stably expressed in CHO cells.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 248.37, ALogP 2.74, HBA 3, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2C[C@H](c3cccc(C)c3)C[C@H](c3ccccc3)N(CC(=O)NC(C)(C)C)C2=O)c1
InChIKey: POOPTTIQXTUHMQ-WIIGKZCBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity against cholecystokinin-A (CCK-A) receptor in pancreas of guinea pig.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 540.71, ALogP 5.86, HBA 3, HBD 3, PSA 90.54, QED 0.37
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2C[C@H](c3ccc(F)cc3)C[C@H](c3ccccc3)N(CC(=O)NC(C)(C)C)C2=O)c1
InChIKey: ZMTXZNHONYLRJA-HNPKZYAISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity against cholecystokinin-A (CCK-A) receptor in pancreas of guinea pig.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 544.67, ALogP 5.69, HBA 3, HBD 3, PSA 90.54, QED 0.37
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2cc(C)cc2C1
InChIKey: SPZKFYULWLAAQF-CQSZACIVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro ability to displace [3H]SCH-23390 from bovine cloned Dopamine receptor D1 stably expressed in CHO cells.
Measurement: Ki = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 234.39, ALogP 3.23, HBA 2, HBD 0, PSA 8.17, QED 0.76
Compound (SMILES): NN(CC(=O)O)CP(=O)(O)O
InChIKey: UBZRQDJNYGEMTF-UHFFFAOYSA-N
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: Tested for the dissociation constant against Escherichia coli 5-enolpyruvyl-shikimate-3-phosphate synthase
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 184.09, ALogP -1.62, HBA 4, HBD 4, PSA 124.09, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3N(S(C)(=O)=O)CC2C(=O)NO)cc1
InChIKey: ZMVFZGHWXXXQJL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-9
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 455.51, ALogP 0.54, HBA 7, HBD 2, PSA 133.32, QED 0.5
Compound (SMILES): CCCCOCCOC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: VRMZXIXZKLVSAK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine Prostaglandin G/H synthase 1 (44 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 457.95, ALogP 5.2, HBA 6, HBD 0, PSA 66.76, QED 0.31
Compound (SMILES): CCCCCCOC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: CKUMNNZMISUIQZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine Prostaglandin G/H synthase 1 (44 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 441.96, ALogP 5.97, HBA 5, HBD 0, PSA 57.53, QED 0.3
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2c(CO)ccc2C1
InChIKey: FFZALGRQJRVCKO-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: In vitro ability to displace [3H]pramipexole from high affinity binding sites of bovine cloned D2 receptors stably expressed in CHO cells.
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 250.39, ALogP 2.42, HBA 3, HBD 1, PSA 28.4, QED 0.84
Compound (SMILES): O=C(c1ccsn1)C1CCCN1C(=O)C1CCCN1C(=O)OCc1ccccc1
InChIKey: CNKJANPFWDOCDF-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity determined against prolyl oligopeptidase (Tc80) in Trypanosoma cruzi
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 413.5, ALogP 3.12, HBA 6, HBD 0, PSA 79.81, QED 0.7
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3C)C[C@H](c3ccccc3)N(CC(=O)NC(C)C)C2=O)c1
InChIKey: MIUNVYQVNGDVKG-RFYMFKDESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity against cholecystokinin-A (CCK-A) receptor in pancreas of guinea pig.
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 526.68, ALogP 5.47, HBA 3, HBD 3, PSA 90.54, QED 0.38
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3C)C[C@H](c3ccccc3)N(CC(=O)NC(C(C)(C)C)C(C)(C)C)C2=O)c1
InChIKey: IKGHLDDQNUJQBW-AVXDPSIRSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity against cholecystokinin-A (CCK-A) receptor in pancreas of guinea pig.
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 610.84, ALogP 7.52, HBA 3, HBD 3, PSA 90.54, QED 0.26
Compound (SMILES): CCc1cccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3C)C[C@H](c3ccccc3)N(CC(=O)NC3(C)CCCCC3)C2=O)c1
InChIKey: IJCWGELONBXZDR-PHCUSUGSSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity against cholecystokinin-A (CCK-A) receptor in pancreas of guinea pig.
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 594.8, ALogP 7.03, HBA 3, HBD 3, PSA 90.54, QED 0.26
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCCCl)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: DZIBFEXFMHDKQR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine Prostaglandin G/H synthase 1 (44 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 433.34, ALogP 4.59, HBA 4, HBD 1, PSA 60.33, QED 0.44
Compound (SMILES): CCCCCCCCCNC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: ZMWWNFQOZWABTB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine Prostaglandin G/H synthase 1 (44 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 483.05, ALogP 6.71, HBA 4, HBD 1, PSA 60.33, QED 0.29
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: JAQGKXUEKGKTKX-HOTGVXAUSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Binding affinity to human PEPT1 assessed as inhibition of [14C]Gly-Sar uptake in MDCK cells
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 344.37, ALogP 0.78, HBA 5, HBD 5, PSA 132.88, QED 0.5
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: CGWAPUBOXJWXMS-HOTGVXAUSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Inhibition constant (Ki) for human intestinal peptide carrier
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 328.37, ALogP 1.07, HBA 4, HBD 4, PSA 112.65, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CS(C)(=O)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: HQRXSCRNSOFDNU-MFHFOAAOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 739.98, ALogP 2.44, HBA 9, HBD 6, PSA 209.1, QED 0.12
Compound (SMILES): CCCN(CCC)[C@H]1CCn2ccc(CO)c2C1
InChIKey: XBHUNPOHYIWVNE-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: In vitro ability to displace [3H]pramipexole from high affinity binding sites of bovine cloned D2 receptors stably expressed in CHO cells.
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 250.39, ALogP 2.42, HBA 3, HBD 1, PSA 28.4, QED 0.84
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2cccc2C1
InChIKey: BCXCDTKLXHURCX-CQSZACIVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro ability to displace [3H]SCH-23390 from bovine cloned Dopamine receptor D1 stably expressed in CHO cells.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 220.36, ALogP 2.92, HBA 2, HBD 0, PSA 8.17, QED 0.74
Compound (SMILES): CCC#CCC(C)OC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: YYLCQCOYNBBSIA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine Prostaglandin G/H synthase 1 (44 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 451.95, ALogP 5.58, HBA 5, HBD 0, PSA 57.53, QED 0.36
Compound (SMILES): CCCCC#CCOC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: PFXLDPGFSGFXRS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine Prostaglandin G/H synthase 1 (44 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 451.95, ALogP 5.58, HBA 5, HBD 0, PSA 57.53, QED 0.27
Compound (SMILES): CCCC/C=C/COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: PRMMZPQWYQZPGL-BQYQJAHWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine Prostaglandin G/H synthase 1 (44 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 453.97, ALogP 6.13, HBA 5, HBD 0, PSA 57.53, QED 0.22
Compound (SMILES): CCCN(CCC)[C@H]1CCn2c(C)ccc2C1
InChIKey: OAWCCPORHBJQQY-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: In vitro ability to displace [3H]pramipexole from high affinity binding sites of bovine cloned D2 receptors stably expressed in CHO cells.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 234.39, ALogP 3.23, HBA 2, HBD 0, PSA 8.17, QED 0.76
Compound (SMILES): CCN(CC)C(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: ARRVMXXJRVPCAR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine Prostaglandin G/H synthase 1 (44 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 412.92, ALogP 4.71, HBA 4, HBD 0, PSA 51.54, QED 0.59
Compound (SMILES): CNC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: QGCABQAETOQVCP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine Prostaglandin G/H synthase 1 (44 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 370.84, ALogP 3.59, HBA 4, HBD 1, PSA 60.33, QED 0.76
Compound (SMILES): COC(C)C(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1C
InChIKey: ZKHJYMVGYOEDCF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]naloxone from the Opioid receptor mu 1 isolated from the rat brain membranes.
Measurement: Ki = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 380.53, ALogP 4.01, HBA 3, HBD 0, PSA 32.78, QED 0.73
Compound (SMILES): O=C(c1cc(-c2ccccc2)on1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIKey: HCFXIXXWTKYGAV-GOTSBHOMSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity determined against prolyl oligopeptidase (Tc80) in Trypanosoma cruzi
Measurement: Ki = 1.87 nM (pChEMBL 8.729999542236328)
Descriptors: MW 473.53, ALogP 4.32, HBA 6, HBD 0, PSA 92.95, QED 0.5
Compound (SMILES): O=C(NC1CCCC1)c1ccccc1NCC1=NCCN1
InChIKey: MASRFDLCKBXBBM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Potency against cloned human alpha 1B adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 286.38, ALogP 1.77, HBA 4, HBD 3, PSA 65.52, QED 0.77
Compound (SMILES): CCCCCCCOC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: PYBCHCVNKGZCOH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine Prostaglandin G/H synthase 1 (44 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 455.98, ALogP 6.36, HBA 5, HBD 0, PSA 57.53, QED 0.26
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OCCC1CCCCC1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: BLHPNIMFDNZQBZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine Prostaglandin G/H synthase 1 (44 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 467.99, ALogP 6.36, HBA 5, HBD 0, PSA 57.53, QED 0.38
Compound (SMILES): O=C(NCCCCN1CCC[C@H]2c3cccc(O)c3CC[C@@H]21)c1ccc(-c2ccccc2)cc1
InChIKey: AIXVGZUOFPCOMV-XCZPVHLTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at Dopamine receptor D2 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 454.61, ALogP 5.76, HBA 3, HBD 2, PSA 52.57, QED 0.45
Compound (SMILES): CCCCCOC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: QTYWTQHCPSOERT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine Prostaglandin G/H synthase 1 (44 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 427.93, ALogP 5.58, HBA 5, HBD 0, PSA 57.53, QED 0.35
Compound (SMILES): CCCOC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: JDZVFIPBSLTTBH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine Prostaglandin G/H synthase 1 (44 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 399.87, ALogP 4.8, HBA 5, HBD 0, PSA 57.53, QED 0.56
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3C)C[C@H](c3ccccc3)N(CC(=O)Nc3ccccc3C)C2=O)c1
InChIKey: KGFIYGFYTIJLRJ-XEUSQTKLSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity against cholecystokinin-A (CCK-A) receptor in pancreas of guinea pig.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 574.73, ALogP 6.89, HBA 3, HBD 3, PSA 90.54, QED 0.22
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3C)C[C@H](c3ccccc3)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)c1
InChIKey: ORYPAZZFKOHPTB-OODHRNECSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity against cholecystokinin-A (CCK-A) receptor in pancreas of guinea pig.
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 595.14, ALogP 7.23, HBA 3, HBD 3, PSA 90.54, QED 0.21
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3C)C[C@H](c3ccccc3)N(CC(=O)Nc3cccc(Cl)c3)C2=O)c1
InChIKey: VZNMNXONBJOAFF-OODHRNECSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity against cholecystokinin-A (CCK-A) receptor in pancreas of guinea pig.
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 595.14, ALogP 7.23, HBA 3, HBD 3, PSA 90.54, QED 0.21
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCC2C3CCC4=CC(=O)CCN4C3=CC[C@@]21C
InChIKey: RNZZVODXMPJOQO-KEAYGVSJSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Compound was evaluated for the inhibition of human Steroid 5-alpha-reductase type 2 receptor from human prostate homogenates.
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 356.51, ALogP 3.79, HBA 3, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3)C[C@H](c3cccc(C)c3)N(CC(=O)NC(C)(C)C)C2=O)c1
InChIKey: DXRCYRRBLUBBSH-WIIGKZCBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity against cholecystokinin-A (CCK-A) receptor in pancreas of guinea pig.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 540.71, ALogP 5.86, HBA 3, HBD 3, PSA 90.54, QED 0.37
Compound (SMILES): Cc1ccc([C@@H]2C[C@H](c3ccccc3)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc3cccc(C)c3)C2)cc1
InChIKey: RSXHCVGPXZSMBO-WIIGKZCBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity against cholecystokinin-A (CCK-A) receptor in pancreas of guinea pig.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 540.71, ALogP 5.86, HBA 3, HBD 3, PSA 90.54, QED 0.37
Compound (SMILES): O=C(c1ccccc1)c1oc2cc(O)ccc2c1-c1ccccc1
InChIKey: ALXVQIDUDZUKOQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62986
Assay: Binding to Estrogen receptor- beta (ER beta) receptor
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 314.34, ALogP 5.04, HBA 3, HBD 1, PSA 50.44, QED 0.54
Compound (SMILES): O=c1c2ccccc2sn1Cc1ccccc1
InChIKey: GTTHESNNWLOVLD-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease by FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 241.32, ALogP 3.11, HBA 3, HBD 0, PSA 22, QED 0.68
Compound (SMILES): Cc1ccccc1[C@@H]1C[C@H](c2ccccc2)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc2cccc([N+](=O)[O-])c2)C1
InChIKey: QCYMJCRFLUNCBF-MLKSZZLFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity against cholecystokinin-A (CCK-A) receptor in pancreas of guinea pig.
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 571.68, ALogP 5.46, HBA 5, HBD 3, PSA 133.68, QED 0.26
Compound (SMILES): COc1ccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3C)C[C@H](c3ccccc3)N(CC(=O)NC(C)(C)C)C2=O)cc1
InChIKey: HBSCTWOGVRBGQM-TUMTZTIRSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity against cholecystokinin-A (CCK-A) receptor in pancreas of guinea pig.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 556.71, ALogP 5.56, HBA 4, HBD 3, PSA 99.77, QED 0.36
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/[C@H]3CCC[C@H](C)N3C)[C@H]12
InChIKey: FMPNFDSPHNUFOS-WVWGGHRYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity against the muscarinic M2 (brainstem) subtype was evaluated using [3H]quinuclidinyl benzilate
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 345.53, ALogP 4.42, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): CC1CN(CCc2ccccc2)CCC1N(C(=O)c1ccco1)c1ccccc1
InChIKey: FXCXOYFIDLBWSR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]naloxone from the Opioid receptor mu 1 isolated from the rat brain membranes.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 388.51, ALogP 4.88, HBA 3, HBD 0, PSA 36.69, QED 0.6
Compound (SMILES): O=c1c2cccnc2sn1-c1ccc(Cl)cc1
InChIKey: LOVRHTDKMNEUSB-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92830
Assay: Inhibition of recombinant human KAT2A using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay
Measurement: IC50 = 15470 nM (pChEMBL 4.809999942779541)
Descriptors: MW 262.72, ALogP 3.1, HBA 4, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): O=c1c2cccnc2sn1-c1ccccc1
InChIKey: LUMATLSEPMKELP-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of GST-fused recombinant HAT PCAF expressed in Escherichia coli by filter assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 228.28, ALogP 2.45, HBA 4, HBD 0, PSA 34.89, QED 0.64
Compound (SMILES): CCc1nc2[nH]c(N3CCOCC3)nc(Nc3ccc(Cl)cc3)c-2n1
InChIKey: NCEFJTQSAORBEV-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition constant for displacement of [3H]NKA from the cloned human NK2 receptor
Measurement: Ki = 6940 nM (pChEMBL 5.159999847412109)
Descriptors: MW 358.83, ALogP 3.1, HBA 6, HBD 2, PSA 78.96, QED 0.75
Compound (SMILES): Cc1ccccc1[C@@H]1C[C@H](c2ccccc2)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc2cccc(F)c2)C1
InChIKey: RUXGBVNMEPICAJ-MLKSZZLFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity against cholecystokinin-A (CCK-A) receptor in pancreas of guinea pig.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 544.67, ALogP 5.69, HBA 3, HBD 3, PSA 90.54, QED 0.37
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CC1
InChIKey: JBFVCXODUHNOEN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towardst dopamine D2 receptor by displacement of [3H]-SPI radioligand in rat striatal membranes
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 344.86, ALogP 4.3, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3C)C[C@H](c3ccccc3)N(CC(=O)Nc3ccccc3Cl)C2=O)c1
InChIKey: GQFWYWXTSTVXPK-OODHRNECSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity against cholecystokinin-A (CCK-A) receptor in pancreas of guinea pig.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 595.14, ALogP 7.23, HBA 3, HBD 3, PSA 90.54, QED 0.21
Compound (SMILES): CC(C)c1nc2[nH]c(N3CCOCC3)nc(Nc3ccc(Cl)cc3)c-2n1
InChIKey: AKSUWOQEYUZANW-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition constant for displacement of [3H]-NKA from the cloned human NK2 receptor which has been expressed in baculovirus infected insect sf21 cells
Measurement: Ki = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 372.86, ALogP 3.66, HBA 6, HBD 2, PSA 78.96, QED 0.73
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1cc(Cl)cc(Cl)c1)O2)C(C)=CC(C)(C)N3
InChIKey: UTLVNNNRCCRBDZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity for progesterone receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 452.38, ALogP 7.76, HBA 3, HBD 1, PSA 30.49, QED 0.43
Compound (SMILES): COc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: ADVCMQZATPXDMZ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 257.31, ALogP 3.06, HBA 4, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): O=c1c2ccccc2sn1-c1ccc(Cl)cc1
InChIKey: XZZLYYYXSWYYKL-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 261.73, ALogP 3.71, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): Cc1cccc(NC(=O)N[C@H]2C[C@H](c3ccccc3)C[C@H](c3ccccc3)N(CC(=O)NC(C)(C)C)C2=O)c1
InChIKey: NAYWENBSENWRRT-RZDMPUFOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity against cholecystokinin-A (CCK-A) receptor in pancreas of guinea pig.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 526.68, ALogP 5.55, HBA 3, HBD 3, PSA 90.54, QED 0.39
Compound (SMILES): COc1ccccc1[C@@H]1C[C@H](c2ccccc2)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc2cccc(C)c2)C1
InChIKey: PKNBIEKWQLWZNJ-HNPKZYAISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity against cholecystokinin-A (CCK-A) receptor in pancreas of guinea pig.
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 556.71, ALogP 5.56, HBA 4, HBD 3, PSA 99.77, QED 0.36
Compound (SMILES): COc1cccc(CN2CCN(C3CCC(O)(c4ccc5c(c4)OCO5)CC3)CC2)c1
InChIKey: OSVMSQACZRYAPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibitory concentration required against 5-hydroxytryptamine 1B receptor in rat striatum using [3H]5-HT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.54, ALogP 3.37, HBA 6, HBD 1, PSA 54.4, QED 0.79
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1cc(F)cc(F)c1)O2)C(C)=CC(C)(C)N3
InChIKey: WDWACRBIIZCRGV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Repression activity of GR ligand with interleukin-6 receptor in native cell assay using Dexamethasone was determined as maximal potency
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 419.47, ALogP 6.73, HBA 3, HBD 1, PSA 30.49, QED 0.5
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCc1ccccc1)CC(=O)O
InChIKey: NCCODGOBVZOLFU-KUUIDPPJSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Tested for inhibition of [3H]-pCCK-8 specific binding to cholecystokinin type A receptor in guinea pig pancreatic membranes
Measurement: Ki = 1518 nM (pChEMBL 5.820000171661377)
Descriptors: MW 557.69, ALogP 5.18, HBA 4, HBD 3, PSA 111.73, QED 0.32
Compound (SMILES): N#Cc1cc(C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)no1
InChIKey: JMJJLRQHUQIIAJ-OALUTQOASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity determined against prolyl oligopeptidase (Tc80) in Trypanosoma cruzi
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 422.44, ALogP 2.52, HBA 7, HBD 0, PSA 116.74, QED 0.68
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5cc(Oc6ccccc6)ccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: OOLKCFWNZIVZNS-OPHJQFGOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 506.6, ALogP 5.36, HBA 5, HBD 3, PSA 77.95, QED 0.35
Compound (SMILES): O=C(O)CN(CCc1ccccc1)C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: WFRCVVPACDUWGD-BUDLEJPASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Tested for inhibition of [3H]-pCCK-8 specific binding to cholecystokinin type A receptor in guinea pig pancreatic membranes
Measurement: Ki = 2842 nM (pChEMBL 5.550000190734863)
Descriptors: MW 543.66, ALogP 4.79, HBA 4, HBD 3, PSA 111.73, QED 0.34
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5cccc(-c6ccccc6)c5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: BODOIOJWEKAOMM-OBSSAXLPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 490.6, ALogP 5.24, HBA 4, HBD 3, PSA 68.72, QED 0.37
Compound (SMILES): COCC(=O)N(c1ccccc1F)C1CCN(CCc2ccccc2)CC1C
InChIKey: KFFVAOMYIKQBDN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]naloxone from the Opioid receptor mu 1 isolated from the rat brain membranes.
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 384.5, ALogP 3.76, HBA 3, HBD 0, PSA 32.78, QED 0.73
Compound (SMILES): COCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1C
InChIKey: BPQBOYKVKMDZQU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]naloxone from the Opioid receptor mu 1 isolated from the rat brain membranes.
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 366.5, ALogP 3.62, HBA 3, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): COc1cc(NC(=O)c2cc3ccccc3[nH]2)ccc1-c1cnco1
InChIKey: QDJAJXUIQLIIKU-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibitory activity of compound was evaluated against the Inosine-5'-monophosphate dehydrogenase 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 333.35, ALogP 4.08, HBA 4, HBD 2, PSA 80.15, QED 0.59
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1cccc(OCSC)c1)O2)C(C)=CC(C)(C)N3
InChIKey: PZGBWVRLVNGXMZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effective concentration in HepG2 cells transfected with LUC gene (E-sel-Luc).
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 459.61, ALogP 7.15, HBA 5, HBD 1, PSA 39.72, QED 0.41
Compound (SMILES): CC(C)N(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)S(C)(=O)=O
InChIKey: VWOQXPBXOWHZCH-MSOLQXFVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Gel-A MMP-2
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 431.6, ALogP 1.99, HBA 5, HBD 2, PSA 107.02, QED 0.43
Compound (SMILES): CSc1ccc(-c2ccccn2)c2c1C(=O)CC(C)C2
InChIKey: RCPDOEFGDWHVCA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 283.4, ALogP 4.24, HBA 3, HBD 0, PSA 29.96, QED 0.77
Compound (SMILES): CC1CC(=O)c2c(Sc3cccs3)ccc(-c3ccccn3)c2C1
InChIKey: AOZALWRGTMILIK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 351.5, ALogP 5.73, HBA 4, HBD 0, PSA 29.96, QED 0.6
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCC(=O)O)CCc1ccccc1
InChIKey: MUNNAUUHDXISAJ-SFTFUCLMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Tested for inhibition of [3H]-pCCK-8 specific binding to cholecystokinin type A receptor in guinea pig pancreatic membranes
Measurement: Ki = 1323 nM (pChEMBL 5.880000114440918)
Descriptors: MW 571.72, ALogP 5.57, HBA 4, HBD 3, PSA 111.73, QED 0.28
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NCc1ccccc1
InChIKey: SKGADOFSECCZFC-UOZOJKDQSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Tested for inhibition of [3H]-pCCK-8 specific binding to cholecystokinin type A receptor in guinea pig pancreatic membranes
Measurement: Ki = 4097 nM (pChEMBL 5.389999866485596)
Descriptors: MW 485.63, ALogP 5.34, HBA 3, HBD 3, PSA 83.22, QED 0.42
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCc1ccc(Cl)cc1)CC(=O)O
InChIKey: LZZPPPZINPSHEI-VQCFNYAOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Tested for inhibition of [3H]-pCCK-8 specific binding to cholecystokinin type A receptor in guinea pig pancreatic membranes
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 592.14, ALogP 5.83, HBA 4, HBD 3, PSA 111.73, QED 0.27
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5cc(-c6ccccc6)ccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: LAFAZHYCYGLKBS-OPHJQFGOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 490.6, ALogP 5.24, HBA 4, HBD 3, PSA 68.72, QED 0.37
Compound (SMILES): COCC(=O)N(c1ccccc1F)C1CCN(CCn2cnnn2)CC1C
InChIKey: VYRQMUYVWIZLSV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]naloxone from the Opioid receptor mu 1 isolated from the rat brain membranes.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 376.44, ALogP 1.2, HBA 7, HBD 0, PSA 76.38, QED 0.72
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NCCc1ccc(Cl)cc1Cl
InChIKey: IZIFZVHACKDILP-UKZPENQXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Tested for inhibition of [3H]-pCCK-8 specific binding to cholecystokinin type A receptor in guinea pig pancreatic membranes
Measurement: Ki = 3161 nM (pChEMBL 5.5)
Descriptors: MW 568.55, ALogP 6.69, HBA 3, HBD 3, PSA 83.22, QED 0.28
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NCCc1ccc(Br)cc1
InChIKey: PWEFAKIGTKFZQK-YKGOIENJSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Tested for inhibition of [3H]-pCCK-8 specific binding to cholecystokinin type A receptor in guinea pig pancreatic membranes
Measurement: Ki = 2141 nM (pChEMBL 5.670000076293945)
Descriptors: MW 578.55, ALogP 6.14, HBA 3, HBD 3, PSA 83.22, QED 0.3
Compound (SMILES): O=C(CCCCCCCC(=O)c1ccccc1)NO
InChIKey: ZCJNQRRQDXSGEO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 263.34, ALogP 3.11, HBA 3, HBD 2, PSA 66.4, QED 0.31
Compound (SMILES): CN(C)CCOCCOC(=O)c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: AVCFYGNSQWJCRG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 479.56, ALogP -0.28, HBA 11, HBD 2, PSA 170.88, QED 0.32
Compound (SMILES): COc1nc(CSc2ccc(-c3nccs3)c3c2C(=O)CC(C)C3)ns1
InChIKey: XBXOXHQNEMHVJF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 403.55, ALogP 4.73, HBA 8, HBD 0, PSA 64.97, QED 0.57
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(O)c4O[C@H]2C(=O)/C(=C/c2ccccc2)C[C@@]3(O)C1C5
InChIKey: KALDRDBYYDIPIB-PUJRXAIYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from Opioid receptor delta 1
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 429.52, ALogP 3.39, HBA 5, HBD 2, PSA 70, QED 0.58
Compound (SMILES): CC(C)n1c(=O)n(C(=O)NCCN2CCN(C)CC2)c2ccccc21
InChIKey: QVSGADMNEWLGPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Binding affinity against 5-hydroxytryptamine 4 receptor in guinea pig striatum using [3H]GR-113808 as radioligand
Measurement: Ki = 91.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 345.45, ALogP 1.19, HBA 6, HBD 1, PSA 62.51, QED 0.9
Compound (SMILES): O=c1c2cccnc2sn1-c1ccc([N+](=O)[O-])cc1
InChIKey: FNOXOZZGUYTTPU-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of histone acetylase activity of human recombinant PCAF expressed in Escherichia coli using biotinylated oligopeptide sequences from histone H4 (2-24) substrate by In-vitro time-resolved fluorescence immunosorbent acetyltransferase assay
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 273.27, ALogP 2.36, HBA 6, HBD 0, PSA 78.03, QED 0.53
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(C(=O)O)cc2)s1
InChIKey: PSXHCIPOZRAYGB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 364.39, ALogP -0.32, HBA 8, HBD 3, PSA 169.41, QED 0.65
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)cc1
InChIKey: LOECSGIPISXOPO-HMMYKYKNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 476.61, ALogP -0.51, HBA 9, HBD 2, PSA 156.82, QED 0.49
Compound (SMILES): C[C@@H]1CCC[C@@H](/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@H]3C(=O)O[C@H](C)[C@@H]23)N1C
InChIKey: FMPNFDSPHNUFOS-BWFBZZGWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity against the muscarinic M2 (brainstem) subtype was evaluated using [3H]quinuclidinyl benzilate
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 345.53, ALogP 4.42, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](/C=C/[C@@H]3CCC[C@@H](C)N3C)[C@@H]12
InChIKey: FMPNFDSPHNUFOS-YKCJDCANSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity against the muscarinic M2 (brainstem) subtype was evaluated using [3H]quinuclidinyl benzilate
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 345.53, ALogP 4.42, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NCCc1ccc(Cl)c(Cl)c1
InChIKey: CFAMCNLQPGYLTL-YNQNXRLRSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Tested for inhibition of [3H]-pCCK-8 specific binding to cholecystokinin type A receptor in guinea pig pancreatic membranes
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 568.55, ALogP 6.69, HBA 3, HBD 3, PSA 83.22, QED 0.28
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NCCc1ccc(Cl)cc1
InChIKey: DPTKJTLNHCGWTH-YKGOIENJSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Tested for inhibition of [3H]-pCCK-8 specific binding to cholecystokinin type A receptor in guinea pig pancreatic membranes
Measurement: Ki = 1614 nM (pChEMBL 5.789999961853027)
Descriptors: MW 534.1, ALogP 6.03, HBA 3, HBD 3, PSA 83.22, QED 0.33
Compound (SMILES): CN(C)CCOCCOC(=O)c1cccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)c1
InChIKey: TZHJUGGFENCYLD-XDJHFCHBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 493.59, ALogP -0.85, HBA 11, HBD 1, PSA 163.25, QED 0.33
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1cc(C)cc(Br)c1)O2)C(C)=CC(C)(C)N3
InChIKey: JLRMPPDXUOKHKL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Repression activity of GR ligand with interleukin-6 receptor in native cell assay using Dexamethasone was determined as maximal potency
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 476.41, ALogP 7.52, HBA 3, HBD 1, PSA 30.49, QED 0.41
Compound (SMILES): Cc1ccc([C@H]2C[C@@H](c3ccccc3)C[C@@H](NC(=O)Nc3cccc(C)c3)C(=O)N2CC(=O)NC(C)(C)C)cc1
InChIKey: IHRCGSOFHCURCS-WIIGKZCBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity against cholecystokinin-A (CCK-A) receptor in pancreas of guinea pig.
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 540.71, ALogP 5.86, HBA 3, HBD 3, PSA 90.54, QED 0.37
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5ccc(/C=C/c6ccccn6)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: BXJRBGNXZAKXLL-NIHFJDDDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 517.63, ALogP 5.14, HBA 5, HBD 3, PSA 81.61, QED 0.35
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCc1ccc(Cl)cc1Cl)CC(=O)O
InChIKey: KTIVKLXXTDQNMF-VKXCFGGISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Tested for inhibition of [3H]-pCCK-8 specific binding to cholecystokinin type A receptor in guinea pig pancreatic membranes
Measurement: Ki = 1039 nM (pChEMBL 5.980000019073486)
Descriptors: MW 626.58, ALogP 6.48, HBA 4, HBD 3, PSA 111.73, QED 0.24
Compound (SMILES): CN(C)CCOCCOC(=O)c1ccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)cc1
InChIKey: SFEJKVIUEGSERT-XDJHFCHBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 493.59, ALogP -0.85, HBA 11, HBD 1, PSA 163.25, QED 0.33
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5ccc(Oc6ccccc6)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: VRPOLMJTYHGPAL-OPHJQFGOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 506.6, ALogP 5.36, HBA 5, HBD 3, PSA 77.95, QED 0.35
Compound (SMILES): CN(C)CCCN(C(=O)c1cc2ccccc2s1)c1ccccc1Cc1ccccc1
InChIKey: ZNSZSBCRBOOMJA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from NPYY2 receptor (unknown origin)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 428.6, ALogP 6.09, HBA 3, HBD 0, PSA 23.55, QED 0.34
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5cccc(OCc6ccccc6)c5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: BNKGLONSJXLHNY-HYXRUMHWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 520.63, ALogP 5.15, HBA 5, HBD 3, PSA 77.95, QED 0.34
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5cccc(Oc6ccccc6)c5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JEUCGGOZAIJNFG-OBSSAXLPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 506.6, ALogP 5.36, HBA 5, HBD 3, PSA 77.95, QED 0.35
Compound (SMILES): COCCOC(=O)c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: RLXHHKSCSSXJLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 422.47, ALogP -0.21, HBA 10, HBD 2, PSA 167.64, QED 0.43
Compound (SMILES): CC1CC(=O)c2c(SCc3ncn(C)n3)ccc(-c3nccs3)c2C1
InChIKey: OXUTXRZFYPFZEZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 370.5, ALogP 4, HBA 7, HBD 0, PSA 60.67, QED 0.65
Compound (SMILES): CC(Cc1ccc2ccccc2c1)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCc1ccccc1)CC(=O)O
InChIKey: BCUOSLLHFNEMGW-YYDQDCEFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Tested for binding affinity towards cholecystokinin type A receptor in rat pancreas by displacement of [3H]pCCK-8 radioligand
Measurement: Ki = 3006 nM (pChEMBL 5.519999980926514)
Descriptors: MW 568.71, ALogP 5.85, HBA 4, HBD 2, PSA 95.94, QED 0.32
Compound (SMILES): CC(Cc1ccccc1)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCc1ccccc1)CC(=O)O
InChIKey: DEOUZOCNOYBARB-NEXRDHHJSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Tested for inhibition of [3H]-pCCK-8 specific binding to cholecystokinin type A receptor in guinea pig pancreatic membranes
Measurement: Ki = 3798 nM (pChEMBL 5.420000076293945)
Descriptors: MW 518.65, ALogP 4.69, HBA 4, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): CC(Cc1cccc2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCc1ccccc1)CC(=O)O
InChIKey: DDMOESJKCONAST-CRYGHHFHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Tested for inhibition of [3H]-pCCK-8 specific binding to cholecystokinin type A receptor in guinea pig pancreatic membranes
Measurement: Ki = 2013 nM (pChEMBL 5.699999809265137)
Descriptors: MW 568.71, ALogP 5.85, HBA 4, HBD 2, PSA 95.94, QED 0.32