lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: NBAKIHCDPVZWRB-LFNZXSRPSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Antagonistic activity against metabotropic glutamate receptor 3 (mGluR3) was evaluated
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 381.43, ALogP 3.45, HBA 4, HBD 3, PSA 109.85, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)NO)cc2)cc1
InChIKey: OGJOCFPURGELIS-NYYWCZLTSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: In vitro inhibition of partially purified recombinant human Histone deacetylase 1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 348.38, ALogP 2.01, HBA 5, HBD 3, PSA 104.73, QED 0.42
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1ccccc1
InChIKey: JLGPMOJYECOCEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 assessed as reduction in CO2 hydration preincubated for 10 mins measured for 5 to 10 secs by stopped flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 273.31, ALogP 2.03, HBA 3, HBD 0, PSA 54.45, QED 0.84
Compound (SMILES): CC(C)CC(NC(=O)c1ccccc1)[Si](O)(O)CC(C)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: LWANWPZJHGQFSN-NXYGQSRBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin) using N-[3-(2-furyl)-acryloyl]- L -phenylalanylglycylglycin as substrate incubated for 5 mins
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 436.58
Compound (SMILES): C[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: YIMJMPFFIWOIDL-QMMLZNLJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 436.51, ALogP 2.7, HBA 4, HBD 2, PSA 103.78, QED 0.63
Compound (SMILES): CS(=O)(=O)Oc1ccc2c(c1)CC[C@H]1[C@H]2CCCN1CCCCNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: QCZONXSWEXKHJH-KYJUHHDHSA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 532.71, ALogP 5.4, HBA 5, HBD 1, PSA 75.71, QED 0.3
Compound (SMILES): O=C(NCCCCN1CCC[C@@H]2c3ccccc3CC[C@@H]21)c1ccc(-c2ccccc2)cc1
InChIKey: OPJTVMKUVYOWNC-WDYNHAJCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 438.62, ALogP 6.06, HBA 2, HBD 1, PSA 32.34, QED 0.45
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: QVYWHCXTWBDFCX-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 384.86, ALogP 3.93, HBA 4, HBD 0, PSA 51.54, QED 0.68
Compound (SMILES): O=C(NCCCCN1CC[C@H]2c3cccc(O)c3CC[C@@H]21)c1ccc(-c2ccccc2)cc1
InChIKey: CYBHGHQYVGGXRB-BDYUSTAISA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 440.59, ALogP 5.37, HBA 3, HBD 2, PSA 52.57, QED 0.49
Compound (SMILES): COc1cccc2c1CC[C@H]1[C@H]2CCN1CCCCNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: IZGMMZZMWKKGGX-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 454.61, ALogP 5.68, HBA 3, HBD 1, PSA 41.57, QED 0.45
Compound (SMILES): CCc1ccccc1[C@@H]1C[C@H](c2ccccc2)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc2cccc(C)c2)C1
InChIKey: AKHKIVGBTDKSGG-NPBSGPTKSA-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 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 554.74, ALogP 6.11, HBA 3, HBD 3, PSA 90.54, QED 0.33
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3C)C[C@H](c3ccccc3)N(CC(=O)NC(C)(C)C)C2=O)c1
InChIKey: PIHWDFKUEPTNFH-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 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 540.71, ALogP 5.86, HBA 3, HBD 3, PSA 90.54, QED 0.37
Compound (SMILES): CCCN(CCC)[C@H]1CCn2ccc(C)c2C1
InChIKey: HCZAXFOGTCSPTF-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 234.39, ALogP 3.23, HBA 2, HBD 0, PSA 8.17, QED 0.76
Compound (SMILES): CS(=O)(=O)Oc1cccc2c1CC[C@H]1[C@@H]2CCCN1CCCCNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PRDRZXROMYANHC-PXJZQJOASA-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 532.71, ALogP 5.4, HBA 5, HBD 1, PSA 75.71, QED 0.3
Compound (SMILES): COc1cccc2c1CC[C@@H]1[C@@H]2CCCN1CCCCNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: XXNSAFMKWRWIBC-XRKRLSELSA-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 468.64, ALogP 6.07, HBA 3, HBD 1, PSA 41.57, QED 0.41
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
InChIKey: PDTYLGXVBIWRIM-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: Inhibition of ERK2 kinase
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 353.4, ALogP 3.08, HBA 6, HBD 1, PSA 64.86, QED 0.78
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2ccc(C=O)c2C1
InChIKey: VELJFQQYEQHBOB-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 248.37, ALogP 2.74, HBA 3, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): CCCN(CCC)[C@H]1CCn2c(C=O)ccc2C1
InChIKey: RIOOLQVLOZQLQJ-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 248.37, ALogP 2.74, HBA 3, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): O=C(NCCCCN1CCC[C@@H]2c3ccccc3CC[C@H]21)c1ccc(-c2ccccc2)cc1
InChIKey: OPJTVMKUVYOWNC-FQLXRVMXSA-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 438.62, ALogP 6.06, HBA 2, HBD 1, PSA 32.34, QED 0.45
Compound (SMILES): CCCCCCCCNC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: DBWILLAXKDUAPA-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 469.03, ALogP 6.32, HBA 4, HBD 1, PSA 60.33, QED 0.33
Compound (SMILES): CS(=O)(=O)Oc1cccc2c1CC[C@H]1[C@H]2CCN1CCCCNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: FAWJQUFCTSZCAC-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 518.68, ALogP 5.01, HBA 5, HBD 1, PSA 75.71, QED 0.32
Compound (SMILES): O=C(NC1CCC1)c1ccccc1NCC1=NCCN1
InChIKey: KJYJPEXJENXWRY-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 272.35, ALogP 1.38, HBA 4, HBD 3, PSA 65.52, QED 0.76
Compound (SMILES): O=C(NC1CC1)c1ccccc1NCC1=NCCN1
InChIKey: RGGYMFBJVPVXKH-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 258.32, ALogP 0.99, HBA 4, HBD 3, PSA 65.52, QED 0.74
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2[C@H]2CC[C@H](O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-WKILWMFISA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Binding affinity to CK1delta (unknown origin)
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Oc1cccnc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: AIRFAHHXKVXYBE-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 434.88, ALogP 4.84, HBA 6, HBD 0, PSA 70.42, QED 0.42
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2c(C=O)ccc2C1
InChIKey: RIOOLQVLOZQLQJ-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 248.37, ALogP 2.74, HBA 3, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2ccc(CO)c2C1
InChIKey: XBHUNPOHYIWVNE-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 250.39, ALogP 2.42, HBA 3, HBD 1, PSA 28.4, QED 0.84
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1ccc(F)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: JBJAUFUDLPEPQD-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 450.9, ALogP 5.62, HBA 4, HBD 1, PSA 60.33, QED 0.43
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@@H](C)c1ccc(C)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: HKDJNKXXYQLAPT-SFHVURJKSA-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 474.99, ALogP 6.03, HBA 4, HBD 1, PSA 60.33, QED 0.37
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@H](C)c1ccc(C)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: HKDJNKXXYQLAPT-GOSISDBHSA-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 474.99, ALogP 6.03, HBA 4, HBD 1, PSA 60.33, QED 0.37
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(O)C1C5
InChIKey: MUWNONLJXQJWBU-SXNYVGIYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from Opioid receptor delta 1
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 487, ALogP 4.97, HBA 5, HBD 2, PSA 65.82, QED 0.51
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2cc(CO)cc2C1
InChIKey: ZLEOJNLZAQGTPM-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 250.39, ALogP 2.42, HBA 3, HBD 1, PSA 28.4, QED 0.84
Compound (SMILES): CCCN(CCC)[C@H]1CCn2cc(CO)cc2C1
InChIKey: ZLEOJNLZAQGTPM-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 = 13000 nM (pChEMBL 4.889999866485596)
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)c2C1
InChIKey: HCZAXFOGTCSPTF-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 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 234.39, ALogP 3.23, HBA 2, HBD 0, PSA 8.17, QED 0.76
Compound (SMILES): O=C(NCCCCN1CC[C@@H]2c3ccccc3CC[C@@H]21)c1ccc(-c2ccccc2)cc1
InChIKey: GQTWYBPXHKYSKB-IZLXSDGUSA-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 424.59, ALogP 5.67, HBA 2, HBD 1, PSA 32.34, QED 0.5
Compound (SMILES): O=C(NCCCCN1CC[C@H]2c3ccccc3CC[C@@H]21)c1ccc(-c2ccccc2)cc1
InChIKey: GQTWYBPXHKYSKB-NSOVKSMOSA-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 424.59, ALogP 5.67, HBA 2, HBD 1, PSA 32.34, QED 0.5
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Oc1ccc(F)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: WJJPVSSPVFSXLC-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 451.88, ALogP 5.59, HBA 5, HBD 0, PSA 57.53, QED 0.29
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Oc1ccc(NC(C)=O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: KWUFTKVMXUYTBF-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 490.94, ALogP 5.41, HBA 6, HBD 1, PSA 86.63, QED 0.29
Compound (SMILES): O=C(NCCCCN1CCC[C@H]2c3ccc(O)cc3CC[C@@H]21)c1ccc(-c2ccccc2)cc1
InChIKey: XFYCKARBUDZUAB-VMPREFPWSA-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 454.61, ALogP 5.76, HBA 3, HBD 2, PSA 52.57, QED 0.45
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCc1ccc(C(C)=O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: VIGBCJCJCWDLPD-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 488.97, ALogP 5.36, HBA 5, HBD 1, PSA 77.4, QED 0.36
Compound (SMILES): CS(=O)(=O)Oc1cccc2c1CC[C@H]1[C@H]2CCCN1CCCCNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PRDRZXROMYANHC-YTMVLYRLSA-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 532.71, ALogP 5.4, HBA 5, HBD 1, PSA 75.71, QED 0.3
Compound (SMILES): COc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(C)=O)nc4)c3Cl)cccc2n1Cc1ccccn1
InChIKey: KXMCFJQQOFOBKN-RVDMUPIBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of [3H]BK (1.0 nM) binding to the human bradykinin receptor B2, expressed in CHO cells
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 688.57, ALogP 5.52, HBA 9, HBD 2, PSA 140.57, QED 0.16
Compound (SMILES): CS(=O)(=O)Oc1cccc2c1CC[C@@H]1[C@@H]2CCCN1CCCCNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PRDRZXROMYANHC-XRKRLSELSA-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 532.71, ALogP 5.4, HBA 5, HBD 1, PSA 75.71, QED 0.3
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1ccc(Cl)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: MLFYMBALEIQTEJ-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 467.35, ALogP 6.13, HBA 4, HBD 1, PSA 60.33, QED 0.38
Compound (SMILES): CS(=O)(=O)Oc1ccc2c(c1)CC[C@H]1[C@H]2CCN1CCCCNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: TWPGFOWTCCVBGS-VMPREFPWSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 518.68, ALogP 5.01, HBA 5, HBD 1, PSA 75.71, QED 0.32
Compound (SMILES): O=C(NCCCCN1CC[C@H]2c3ccc(O)cc3CC[C@@H]21)c1ccc(-c2ccccc2)cc1
InChIKey: GFWJJPMDPCQZBK-NSOVKSMOSA-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 440.59, ALogP 5.37, HBA 3, HBD 2, PSA 52.57, QED 0.49
Compound (SMILES): COCCOC(=O)c1ccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)cc1
InChIKey: ODSVEXWLEDZVPR-FOWTUZBSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 436.49, ALogP -0.78, HBA 10, HBD 1, PSA 160.01, QED 0.44
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1ccc(C(=O)OCCO)cc1
InChIKey: XQANRQYTWBLZNV-RVDMUPIBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 422.47, ALogP -1.43, HBA 10, HBD 2, PSA 171.01, QED 0.53
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)Nc1ccc2ccccc2c1
InChIKey: NBOSZKXBNZIDBS-OWPHTQGLSA-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 = 2356 nM (pChEMBL 5.630000114440918)
Descriptors: MW 521.66, ALogP 6.81, HBA 3, HBD 3, PSA 83.22, QED 0.26
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NCCCc1ccccc1
InChIKey: VKOORZDCJQQHKM-AOLJIALFSA-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 = 4249 nM (pChEMBL 5.369999885559082)
Descriptors: MW 513.68, ALogP 5.77, HBA 3, HBD 3, PSA 83.22, QED 0.32
Compound (SMILES): CC(C)CNC(=O)c1ccccc1NCC1=NCCN1
InChIKey: NEIUXSPLTUKXGW-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 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 274.37, ALogP 1.49, HBA 4, HBD 3, PSA 65.52, QED 0.74
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCc1ccccc1C)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: LFBINKZYFIKYAY-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 460.96, ALogP 5.47, HBA 4, HBD 1, PSA 60.33, QED 0.41
Compound (SMILES): COc1ccc2c(c1)c(CC(N)=O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: YNDQHILWWBPAPR-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 356.81, ALogP 3.33, HBA 4, HBD 1, PSA 74.32, QED 0.78
Compound (SMILES): COc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(C)=O)nc4)c3Cl)cccc2n1C
InChIKey: TWDJDTQMTNVTGO-UKTHLTGXSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 611.49, ALogP 4.61, HBA 8, HBD 2, PSA 127.68, QED 0.25
Compound (SMILES): O=C(NCCCCN1CCC[C@@H]2c3cccc(O)c3CC[C@H]21)c1ccc(-c2ccccc2)cc1
InChIKey: AIXVGZUOFPCOMV-IXCJQBJRSA-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 454.61, ALogP 5.76, HBA 3, HBD 2, PSA 52.57, QED 0.45
Compound (SMILES): O=C(CCCCCCC(=O)c1ccc2ccccc2c1)NO
InChIKey: YCVDCFVYXFFOOM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition against partially purified human histone deacetylase 1 (HDAC-1)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 299.37, ALogP 3.87, HBA 3, HBD 2, PSA 66.4, QED 0.34
Compound (SMILES): CCN(CC)CCNC(=O)c1cccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)c1
InChIKey: MIQBEZQTOUCHMZ-HMMYKYKNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 476.61, ALogP -0.51, HBA 9, HBD 2, PSA 156.82, QED 0.49
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3C)C[C@H](c3ccccc3)N(CC(=O)NC3(C)CCCCC3)C2=O)c1
InChIKey: GWSFJWULDCAOKV-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 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 580.77, ALogP 6.78, HBA 3, HBD 3, PSA 90.54, QED 0.29
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCc1ccc(C)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: LQIPAGPQDNZDDN-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 460.96, ALogP 5.47, HBA 4, HBD 1, PSA 60.33, QED 0.41
Compound (SMILES): O=C(Nc1ccc(F)cc1)N[C@H]1C(=O)N(CC(=O)N2CCCC2)c2ccccc2N(C2CCCCCC2)C1=O
InChIKey: WYYQDZXURPONSW-SANMLTNESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Tested for its selectivity against human Cholecystokinin type A receptor isolated from a human gallbladder cDNA library and stably transfected into a COSM6 cell line; (n=1)
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 535.62, ALogP 4.04, HBA 4, HBD 2, PSA 102.06, QED 0.45
Compound (SMILES): O=C(Nc1ccc(F)cc1)N[C@H]1C(=O)N(CC(=O)N2CCCC2)c2ccccc2N(C2CCCCC2)C1=O
InChIKey: URMOKEJAUAGZGV-VWLOTQADSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Tested for its selectivity against human Cholecystokinin type A receptor isolated from a human gallbladder cDNA library and stably transfected into a COSM6 cell line; (n=1)
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 521.59, ALogP 3.65, HBA 4, HBD 2, PSA 102.06, QED 0.59
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1cccnc1Cl)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: GKSUMUHDURNKKB-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 468.34, ALogP 5.53, HBA 5, HBD 1, PSA 73.22, QED 0.39
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1cncc(Cl)c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: PSCONUWXHGTECB-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 468.34, ALogP 5.53, HBA 5, HBD 1, PSA 73.22, QED 0.42
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(O)c4O[C@H]2c2n[nH]cc2C[C@@]3(O)C1C5
InChIKey: XYNMWXGXZKKUFD-GRDMHCDQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from Opioid receptor delta 1
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 365.43, ALogP 1.98, HBA 5, HBD 3, PSA 81.61, QED 0.71
Compound (SMILES): Cc1nc2[nH]c(N3CCOCC3)nc(Nc3ccc(Cl)cc3)c-2n1
InChIKey: AXPOPRDPHLQAKM-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 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 344.81, ALogP 2.85, HBA 6, HBD 2, PSA 78.96, QED 0.76
Compound (SMILES): COc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(C)=O)nc4)c3Cl)cccc2n1Cc1ccccc1
InChIKey: UQZKWICEEMTXKM-GHRIWEEISA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of [3H]BK (1.0 nM) binding to the human bradykinin receptor B2, expressed in CHO cells
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 687.58, ALogP 6.12, HBA 8, HBD 2, PSA 127.68, QED 0.15
Compound (SMILES): CCOC(=O)Cn1c(OC)nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(C)=O)nc4)c3Cl)cccc21
InChIKey: BWZHFTDQCVFPBD-GXDHUFHOSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of [3H]BK (1.0 nM) binding to the human bradykinin receptor B2, expressed in CHO cells
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 683.55, ALogP 4.64, HBA 10, HBD 2, PSA 153.98, QED 0.15
Compound (SMILES): COCCn1c(OC)nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(C)=O)nc4)c3Cl)cccc21
InChIKey: FFBBRBMZBZYBQC-UKTHLTGXSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of [3H]BK (1.0 nM) binding to the human bradykinin receptor B2, expressed in CHO cells
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 655.54, ALogP 4.72, HBA 9, HBD 2, PSA 136.91, QED 0.2
Compound (SMILES): COc1cc(O)c2c(c1)oc(=O)c1c3cc(O)c(O)cc3oc21
InChIKey: XQDCKJKKMFWXGB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 314.25, ALogP 2.82, HBA 7, HBD 3, PSA 113.27, QED 0.37
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1cccnc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: DTAPHQYAZUTCIG-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 433.9, ALogP 4.88, HBA 5, HBD 1, PSA 73.22, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C(F)(F)F
InChIKey: MAHYXYTYTLCTQD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 308.43, ALogP 6.6, HBA 1, HBD 0, PSA 17.07, QED 0.33
Compound (SMILES): CCCc1nc2[nH]c(N3CCOCC3)nc(Nc3ccc(Cl)cc3)c-2n1
InChIKey: BHCLMCDCKVEHIB-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 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 372.86, ALogP 3.49, HBA 6, HBD 2, PSA 78.96, QED 0.71
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1cccc(C(F)(F)F)c1)O2)C(C)=CC(C)(C)N3
InChIKey: AZKXBAPRQCXHRZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity for progesterone receptor
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 451.49, ALogP 7.47, HBA 3, HBD 1, PSA 30.49, QED 0.44
Compound (SMILES): COc1ccc2c(c1)-c1ccc3c(c1C(c1ccccc1)O2)C(C)=CC(C)(C)N3
InChIKey: QYGXPNCCWFGVRU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity for progesterone receptor
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 383.49, ALogP 6.45, HBA 3, HBD 1, PSA 30.49, QED 0.55
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1ncc(C)s1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: BVVWKCGVVHVCQE-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 453.95, ALogP 5.25, HBA 6, HBD 1, PSA 73.22, QED 0.45
Compound (SMILES): CCn1nccc1NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: HLTGPDABGUBMRV-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 450.93, ALogP 4.7, HBA 6, HBD 1, PSA 78.15, QED 0.46
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1cnccn1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: CEPZNNZVYRWCJD-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 434.88, ALogP 4.27, HBA 6, HBD 1, PSA 86.11, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(OCc5ccccn5)cc(C)nc34)c2Cl)cn1
InChIKey: HUIRGIMLGXAZCO-RVDMUPIBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of [3H]BK (1.0 nM) binding to the human bradykinin receptor B2, expressed in CHO cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 699.6, ALogP 6.55, HBA 8, HBD 2, PSA 135.64, QED 0.14
Compound (SMILES): Cc1cc(OCc2ccccn2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(=O)c5ccncc5)cc4)c3Cl)c2n1
InChIKey: PLBNJHDGSFKURX-LFIBNONCSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of [3H]BK (1.0 nM) binding to the human bradykinin receptor B2, expressed in CHO cells
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 761.67, ALogP 7.84, HBA 8, HBD 2, PSA 135.64, QED 0.11
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(OC)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)C1C5
InChIKey: ILJDFKSSKHJSNQ-NNMXSAHVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from Opioid receptor delta 1
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 428.53, ALogP 4.04, HBA 4, HBD 2, PSA 57.72, QED 0.62
Compound (SMILES): O=C(/C=C/C#Cc1cccc(NS(=O)(=O)c2ccccc2)c1)NO
InChIKey: QRPSQQUYPMFERG-LFYBBSHMSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 11272.8 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.38, ALogP 1.9, HBA 4, HBD 3, PSA 95.5, QED 0.34
Compound (SMILES): CC1(C)CC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(N)n2)CC(C)(C)N1
InChIKey: QQJUCFIPZAVTEU-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 41052.3 nM (pChEMBL 4.389999866485596)
Descriptors: MW 394.5, ALogP 4.21, HBA 6, HBD 2, PSA 81.65, QED 0.7
Compound (SMILES): O=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)NO
InChIKey: JTDYUFSDZATMKU-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 326.35, ALogP 2.5, HBA 4, HBD 2, PSA 86.71, QED 0.37
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1cc(C)c(C(=O)Nc3ccccc3)cc1OC)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: IYWAGKGORQANIN-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 596.08, ALogP 7.05, HBA 6, HBD 2, PSA 98.66, QED 0.2
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCc1ccccc1)c(C)n2Cc1ccc(Br)cc1
InChIKey: ZPCSYLHYMISWKP-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 491.43, ALogP 5.67, HBA 3, HBD 1, PSA 43.26, QED 0.35
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCc1ccccc1)cn2C(=O)c1ccc(Cl)cc1
InChIKey: ZBYUYLIDYADMNZ-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 446.93, ALogP 4.89, HBA 4, HBD 1, PSA 60.33, QED 0.44
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(O)/C=C/c3ccc(C(=O)O)cc3)ccc21
InChIKey: QCSYBKHFYYISTQ-KPKJPENVSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Agonist activity at GAL4 DNA-binding domain-tagged RARalpha (unknown origin) ligand-binding domain expressed in human HG5LN cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 364.49, ALogP 5.48, HBA 2, HBD 2, PSA 57.53, QED 0.76
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NOCc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: LGGMFKZOGJHXOR-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 462.93, ALogP 5.09, HBA 5, HBD 1, PSA 69.56, QED 0.39
Compound (SMILES): COc1ccc(CCNC(=O)C(C)(Cc2c[nH]c3ccccc23)NC(=O)OC2[C@H]3C[C@@H]4C[C@@H](C[C@H]2C4)C3)cc1
InChIKey: BJABGWNNTUGRHH-LRXLXLKKSA-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 = 3121 nM (pChEMBL 5.510000228881836)
Descriptors: MW 529.68, ALogP 5.39, HBA 4, HBD 3, PSA 92.45, 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)NCCc1cccc2ccccc12
InChIKey: SLBLGMBJPJLBTA-JYQBMIDVSA-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 = 2367 nM (pChEMBL 5.630000114440918)
Descriptors: MW 549.72, ALogP 6.53, HBA 3, HBD 3, PSA 83.22, QED 0.23
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(OCc5ccccn5)cc(C)nc34)c2Cl)cc1
InChIKey: YFMDLMSUZMRKKH-SFQUDFHCSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of [3H]BK (1.0 nM) binding to the human bradykinin receptor B2, expressed in CHO cells
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 698.61, ALogP 6.56, HBA 7, HBD 2, PSA 122.75, QED 0.14
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(OCC(=O)O)cc(C)nc34)c2Cl)cc1
InChIKey: SXOGLZRMNGKCAB-NTEUORMPSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of [3H]BK (1.0 nM) binding to the human bradykinin receptor B2, expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 665.53, ALogP 5.04, HBA 7, HBD 3, PSA 147.16, QED 0.18
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OCCc1ccccc1)c(C)n2Cc1ccc(Br)cc1
InChIKey: JZQLIUSRBFSXDQ-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 492.41, ALogP 6.1, HBA 4, HBD 0, PSA 40.46, QED 0.28
Compound (SMILES): N[C@@H]1CC(C(=O)O)=C[C@@H](OP(=O)(O)O)[C@H]1O
InChIKey: RPEBFFQWTDZBGR-PBXRRBTRSA-N
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: The compound was tested for the inhibition of Escherichia coli 5-enolpyruvyl-shikimate-3-phosphate synthase (EPSP).
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 253.15, ALogP -1.43, HBA 5, HBD 5, PSA 150.31, QED 0.38
Compound (SMILES): O=C(c1ccc(O)cc1)c1oc2cc(O)ccc2c1-c1cccc2ccccc12
InChIKey: VBSZHKWUOJGZSD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62986
Assay: Binding to Estrogen receptor- beta (ER beta) receptor
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 380.4, ALogP 5.9, HBA 4, HBD 2, PSA 70.67, QED 0.38
Compound (SMILES): CC1=C2NCc3cc(Cl)ccc3[C@@]2(C)CCC1=O
InChIKey: RUKBLWIKFNKEEG-OAHLLOKOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of type-2 human steroid 5-alpha-reductase.
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 261.75, ALogP 3.34, HBA 2, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(/C=C/C(=O)O)cc3)ccc21
InChIKey: PKXWKCWUBFDHSQ-KPKJPENVSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of microsomal fraction of human CYP26A1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addition measured after 1 min by HPLC analysis in presence of rat P450 reductase
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 362.47, ALogP 5.36, HBA 2, HBD 1, PSA 54.37, QED 0.59
Compound (SMILES): CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccccc2C1=S
InChIKey: NLSLEAPXLGIRCU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV (DPP IV) in human acute lymphoblastic leukemia MOLT-4 cell line
Measurement: IC50 = 57800 nM (pChEMBL 4.239999771118164)
Descriptors: MW 323.46, ALogP 5.27, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): O=C(c1cccc(Br)c1)c1oc2cc(O)ccc2c1-c1cccc2ccccc12
InChIKey: YQYHIWRVMCWUMB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62986
Assay: Binding to Estrogen receptor- beta (ER beta) receptor
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 443.3, ALogP 6.95, HBA 3, HBD 1, PSA 50.44, QED 0.31
Compound (SMILES): COCC(=O)N1CC(C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)Cc2ccccc21
InChIKey: UTFGYUICVDXOSK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-9
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 546, ALogP 3.19, HBA 7, HBD 2, PSA 125.48, QED 0.34
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OC1CCCCC1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: SEAHFUVNXDCRBF-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 439.94, ALogP 5.72, HBA 5, HBD 0, PSA 57.53, QED 0.48
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OCCNC(=O)OC(C)(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: CBEOOXYUBYSDTI-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 500.98, ALogP 4.91, HBA 7, HBD 1, PSA 95.86, QED 0.37
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Oc1ccc3ccccc3c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: ILPCJHWABGATRT-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 483.95, ALogP 6.6, HBA 5, HBD 0, PSA 57.53, QED 0.21
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OCCc1ccccc1)cn2C(=O)c1ccc(Cl)cc1
InChIKey: FMPIKVDHIDEYBE-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 447.92, ALogP 5.32, HBA 5, HBD 0, PSA 57.53, QED 0.36
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccc(Br)cc1
InChIKey: VYGRRQURXQHVSD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Inhibition of Prostaglandin G/H synthase 1 using whole cell assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 388.26, ALogP 4.4, HBA 3, HBD 1, PSA 51.46, QED 0.71
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NNCc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: BVGIEGKOFBSINK-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 461.95, ALogP 4.66, HBA 5, HBD 2, PSA 72.36, QED 0.39
Compound (SMILES): CCOC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: COIRSVPTDJIIKY-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 385.85, ALogP 4.41, HBA 5, HBD 0, PSA 57.53, QED 0.61
Compound (SMILES): CCCCOC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: ANRBLZZRYMCUQR-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 413.9, ALogP 5.19, HBA 5, HBD 0, PSA 57.53, QED 0.39
Compound (SMILES): CC(C)N1CCN(CCNC(=O)n2c(=O)n(C3CC3)c3ccccc32)CC1
InChIKey: OOVLHGQOEXRBEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Tested for 5-hydroxytryptamine 4 receptor antagonist activity
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 371.49, ALogP 1.72, HBA 6, HBD 1, PSA 62.51, QED 0.87
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OCCN1CCOCC1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: GHUSVRWGRFRAKM-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 470.95, ALogP 3.72, HBA 7, HBD 0, PSA 70, QED 0.49
Compound (SMILES): CCCCCCCCOC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: UFPZDYZMJGWJFG-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 470.01, ALogP 6.75, HBA 5, HBD 0, PSA 57.53, QED 0.23
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Oc1cc(C)cc(C)c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: DKTMSWZWAXACFK-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 461.95, ALogP 6.07, HBA 5, HBD 0, PSA 57.53, QED 0.27
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Oc1cccc3ccccc13)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: AMBVARULQNIIGY-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 483.95, ALogP 6.6, HBA 5, HBD 0, PSA 57.53, QED 0.21