lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1oc(NC2CCCCC2)nc2sc3c(c12)CCN(Cc1ccccc1)C3
InChIKey: GOZIDNSQWCCLOP-UHFFFAOYSA-N
Target: Bile salt-activated lipase (SINGLE PROTEIN), Bos taurus
UniProt: P30122
Assay: Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 395.53, ALogP 4.55, HBA 6, HBD 1, PSA 58.37, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)-c1[nH]nc(-c3ccccc3)c1C2
InChIKey: CUYQVBGLYMCQNE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Antiproliferative activity against PDGF-BB stimulated HCASMC
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 292.34, ALogP 3.67, HBA 3, HBD 1, PSA 47.14, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(Nc3ccccc3)c1C2
InChIKey: RWKBPANRHRUTJW-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human HeLa cells expressing HRE-Luc after 12 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.35, ALogP 3.74, HBA 4, HBD 2, PSA 59.17, QED 0.6
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](CCCCCCCC(=O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)[C@@H]2O
InChIKey: FRPPMZBCPREMIZ-CNOKREJKSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibitory activity against type 1 17beta-HSD expressed in transfected HEK293 cells
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 663.82, ALogP 4.15, HBA 12, HBD 5, PSA 186.07, QED 0.15
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2n1CC(=O)O
InChIKey: RVMCEJFTWDWACY-IGKIAQTJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin II from rat delta opioid receptor in brain P2 synaptosomes
Measurement: Ki = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 555.64, ALogP 2.58, HBA 7, HBD 4, PSA 150.78, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cccc3ccccc23)CC1
InChIKey: CUKQTCOUHQWBHN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D3 in CHO cell membrane
Measurement: Ki = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)[C@H]1CC[C@@H](c2ccccc2)CC1
InChIKey: SCZQIQLIELOGMA-ZRZAMGCNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D3 in CHO cell membrane
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 488.5, ALogP 5.99, HBA 3, HBD 1, PSA 35.58, QED 0.46
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2n1C
InChIKey: SMTPLKRKLRVDQP-IGKIAQTJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin II from rat delta opioid receptor in brain P2 synaptosomes
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 511.63, ALogP 3.04, HBA 6, HBD 3, PSA 113.48, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2n1Cc1ccccc1
InChIKey: BJHRGIVVJRVBQV-DITALETJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin II from rat delta opioid receptor in brain P2 synaptosomes
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 587.72, ALogP 4.55, HBA 6, HBD 3, PSA 113.48, QED 0.25
Compound (SMILES): O=c1sc(NC2CCCCC2)nc2sc3c(c12)CCN(Cc1ccccc1)C3
InChIKey: AKATXXKISYUURO-UHFFFAOYSA-N
Target: Bile salt-activated lipase (SINGLE PROTEIN), Bos taurus
UniProt: P30122
Assay: Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 411.6, ALogP 5.02, HBA 6, HBD 1, PSA 45.23, QED 0.65
Compound (SMILES): O=c1oc(Nc2ccccc2)nc2sc3c(c12)CCN(Cc1ccccc1)C3
InChIKey: NHAHPCBTIKODHT-UHFFFAOYSA-N
Target: Bile salt-activated lipase (SINGLE PROTEIN), Bos taurus
UniProt: P30122
Assay: Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.48, ALogP 4.55, HBA 6, HBD 1, PSA 58.37, QED 0.55
Compound (SMILES): O=c1sc(Nc2ccccc2)nc2sc3c(c12)CCN(Cc1ccccc1)C3
InChIKey: YASVGHWMYKKJOG-UHFFFAOYSA-N
Target: Bile salt-activated lipase (SINGLE PROTEIN), Bos taurus
UniProt: P30122
Assay: Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 405.55, ALogP 5.02, HBA 6, HBD 1, PSA 45.23, QED 0.52
Compound (SMILES): O=C(Nc1nc2sc3c(c2c(=O)o1)CCN(Cc1ccccc1)C3)c1ccccc1
InChIKey: BFQYYEGZVMBGNW-UHFFFAOYSA-N
Target: Bile salt-activated lipase (SINGLE PROTEIN), Bos taurus
UniProt: P30122
Assay: Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 417.49, ALogP 4.06, HBA 6, HBD 1, PSA 75.44, QED 0.54
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2ccccc12
InChIKey: FWWZEVQZVDGPGJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D3 in CHO cell membrane
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 456.42, ALogP 5.48, HBA 3, HBD 1, PSA 35.58, QED 0.48
Compound (SMILES): CCN(CC)C(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: MHHOOEQCZIIIGO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibitory activity against recombinant human SIRT1 expressed in Escherichia coli by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.82, ALogP 4.11, HBA 1, HBD 1, PSA 36.1, QED 0.91
Compound (SMILES): CCOC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: KWLHEFQPHANDGF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibitory activity against recombinant human SIRT1 expressed in Escherichia coli by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.75, ALogP 3.8, HBA 2, HBD 1, PSA 42.09, QED 0.85
Compound (SMILES): NC(=O)CNC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: ZAAGFGBXXRJPBY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibitory activity against recombinant human SIRT1 expressed in Escherichia coli by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.77, ALogP 1.84, HBA 2, HBD 3, PSA 87.98, QED 0.81
Compound (SMILES): C=CCn1c(CNC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc2ccccc21
InChIKey: UZQBGPGDTHZZAU-WNJJXGMVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin II from rat delta opioid receptor in brain P2 synaptosomes
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 537.66, ALogP 3.68, HBA 6, HBD 3, PSA 113.48, QED 0.3
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](CCCCCCCCCCC(=O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)[C@@H]2O
InChIKey: DPLBFKGCEFASTL-RJNMUSJVSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibitory activity against type 1 17beta-HSD expressed in transfected HEK293 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 705.9, ALogP 5.32, HBA 12, HBD 5, PSA 186.07, QED 0.11
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](CCCCCCC(=O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)[C@@H]2O
InChIKey: VPRATOUVRXADAL-MPDQEEKUSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibitory activity against type 1 17beta-HSD expressed in transfected HEK293 cells
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 649.79, ALogP 3.76, HBA 12, HBD 5, PSA 186.07, QED 0.16
Compound (SMILES): O=C(Nc1nc2sc3c(c2c(=O)s1)CCN(Cc1ccccc1)C3)c1ccccc1
InChIKey: QDDVJCPULGTTAC-UHFFFAOYSA-N
Target: Bile salt-activated lipase (SINGLE PROTEIN), Bos taurus
UniProt: P30122
Assay: Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.56, ALogP 4.53, HBA 6, HBD 1, PSA 62.3, QED 0.51
Compound (SMILES): O=C(O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: KBAOXJSNMBNBHM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibitory activity against recombinant human SIRT1 expressed in Escherichia coli by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.7, ALogP 3.33, HBA 1, HBD 2, PSA 53.09, QED 0.81
Compound (SMILES): NC(=O)C1CCCc2c1[nH]c1ccc(O)cc21
InChIKey: GVGNLVXOSAAGMB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibitory activity against recombinant human SIRT1 expressed in Escherichia coli by fluorimetric assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 230.27, ALogP 1.78, HBA 2, HBD 3, PSA 79.11, QED 0.7
Compound (SMILES): O=C(NO)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: NXHJDQHIHCNFLM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibitory activity against recombinant human SIRT1 expressed in Escherichia coli by fluorimetric assay
Measurement: IC50 = 77600 nM (pChEMBL 4.110000133514404)
Descriptors: MW 264.71, ALogP 2.75, HBA 2, HBD 3, PSA 65.12, QED 0.55
Compound (SMILES): NC(=O)C1CCc2c([nH]c3ccc(Cl)cc23)C1
InChIKey: AAALFTUMOWSRRM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibitory activity against recombinant human SIRT1 expressed in Escherichia coli by fluorimetric assay
Measurement: IC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 248.71, ALogP 2.41, HBA 1, HBD 2, PSA 58.88, QED 0.8
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2n1CC1CC1
InChIKey: YDJKLKDDLXZINK-FIBWVYCGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin II from rat delta opioid receptor in brain P2 synaptosomes
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 551.69, ALogP 3.91, HBA 6, HBD 3, PSA 113.48, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)[C@H]2CC[C@@H](c3ccccc3)CC2)CC1
InChIKey: HBUZHZJOHCSLDL-PLQXJYEYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D3 in CHO cell membrane
Measurement: Ki = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 449.64, ALogP 4.69, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)[C@H]1CC[C@H](c2ccccc2)CC1
InChIKey: SCZQIQLIELOGMA-YHBQERECSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D3 in CHO cell membrane
Measurement: Ki = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 488.5, ALogP 5.99, HBA 3, HBD 1, PSA 35.58, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)[C@H]2CC[C@H](c3ccccc3)CC2)CC1
InChIKey: HBUZHZJOHCSLDL-SOAUALDESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D3 in CHO cell membrane
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 449.64, ALogP 4.69, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): CCCc1c(OCCCOc2ccc3ccn(CC(=O)O)c3c2)ccc2c(C(F)(F)F)noc12
InChIKey: KIWYETLFYLUZPT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPAR gamma by SPA assay
Measurement: IC50 = 1047 nM (pChEMBL 5.980000019073486)
Descriptors: MW 476.45, ALogP 5.69, HBA 6, HBD 1, PSA 86.72, QED 0.3
Compound (SMILES): CCCc1c(OCCCCOc2cccc3c2ccn3CC(=O)O)ccc2c(C(F)(F)F)noc12
InChIKey: WXKOPFMVUMNDBC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPAR gamma by SPA assay
Measurement: IC50 = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 490.48, ALogP 6.08, HBA 6, HBD 1, PSA 86.72, QED 0.26
Compound (SMILES): CCCc1c(OCCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(F)(F)F)noc12
InChIKey: CTQAHDQWGGICBF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPAR gamma by SPA assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 490.48, ALogP 6.08, HBA 6, HBD 1, PSA 86.72, QED 0.26
Compound (SMILES): NC(=O)C1CCc2c([nH]c3ccc(Br)cc23)C1
InChIKey: AMMIISIGBOTIGG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibitory activity against recombinant human SIRT1 expressed in Escherichia coli by fluorimetric assay
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 293.16, ALogP 2.52, HBA 1, HBD 2, PSA 58.88, QED 0.83
Compound (SMILES): CCNC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: CINDSJGTCCZHHM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibitory activity against recombinant human SIRT1 expressed in Escherichia coli by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.77, ALogP 3.38, HBA 1, HBD 2, PSA 44.89, QED 0.87
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CCCC3CN
InChIKey: UWFGYGQNWCLZDJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibitory activity against recombinant human SIRT1 expressed in Escherichia coli by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.31, ALogP 2.85, HBA 1, HBD 2, PSA 41.81, QED 0.75
Compound (SMILES): COc1ccc2c(c1)CCCC2CCCCN1CCC(C)CC1
InChIKey: SOIXVSZRQJTOLM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma 1 receptor in guinea pig brain membrane after 120 mins
Measurement: Ki = 1.01 nM (pChEMBL 9)
Descriptors: MW 315.5, ALogP 5.02, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): COc1ccc2c(CCCN3CCCC(C)(C)C3)cccc2c1
InChIKey: PIILAVXTKIZGHR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Antiproliferative activity mediated by sigma 1 receptor in rat C6 glioma cells by MTT assay
Measurement: EC50 = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.47, ALogP 4.9, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): COc1ccc2c(CCCCN3CCCCC3)cccc2c1
InChIKey: CBIFCMWSKGBMDI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Antiproliferative activity mediated by sigma 1 receptor in rat C6 glioma cells by MTT assay
Measurement: EC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 297.44, ALogP 4.66, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4C5CCC4CC5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ITCAHRKJDUXOHO-WGJBVEHFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA or [3H]CGS 21680 from human adenosine A1 receptor in CHO cells
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 361.4, ALogP 0.04, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): COc1ccc2c(CCCCN3CCC(C)CC3)cccc2c1
InChIKey: HEJUEEXYUQOATI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma 1 receptor in guinea pig brain membrane after 120 mins
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 311.47, ALogP 4.9, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: JLCLIYUCWWGCAB-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 317.3, ALogP 2.28, HBA 6, HBD 1, PSA 97.85, QED 0.69
Compound (SMILES): c1ccc(Nc2n[nH]c3c2Cc2ccccc2-3)cc1
InChIKey: HXUODZKNCJWKGP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human HeLa cells expressing HRE-Luc after 12 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 247.3, ALogP 3.72, HBA 2, HBD 2, PSA 40.71, QED 0.57
Compound (SMILES): CCOC(=O)c1nc2c(=O)n(C)c3ccccc3n2n1
InChIKey: ROQQFZVFUZKDNJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 272.26, ALogP 0.76, HBA 7, HBD 0, PSA 78.49, QED 0.64
Compound (SMILES): CCOC(=O)c1nc2c(=O)n(C(=O)OCC)c3ccccc3n2n1
InChIKey: CJMOFNWHVBBDDW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 330.3, ALogP 1.23, HBA 9, HBD 0, PSA 104.79, QED 0.66
Compound (SMILES): CN(Cc1ccccc1)c1nc2sc3c(c2c(=O)o1)CCN(Cc1ccccc1)C3
InChIKey: TUOXIEYCRRNYFY-UHFFFAOYSA-N
Target: Bile salt-activated lipase (SINGLE PROTEIN), Bos taurus
UniProt: P30122
Assay: Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 417.53, ALogP 4.44, HBA 6, HBD 0, PSA 49.58, QED 0.48
Compound (SMILES): COc1ccc(CN(C)c2nc3sc4c(c3c(=O)o2)CCN(Cc2ccccc2)C4)cc1OC
InChIKey: LPYHCNUDPSUTOZ-UHFFFAOYSA-N
Target: Bile salt-activated lipase (SINGLE PROTEIN), Bos taurus
UniProt: P30122
Assay: Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 477.59, ALogP 4.46, HBA 8, HBD 0, PSA 68.04, QED 0.39
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(Nc3cccc(C(F)(F)F)c3)c1C2
InChIKey: DBGIFKODXXMSAS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity against PDGFRbeta kinase
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 375.35, ALogP 4.76, HBA 4, HBD 2, PSA 59.17, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(Nc3cccc(C(=O)O)c3)c1C2
InChIKey: ZPUVCZIVZNZCLQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity against PDGFRbeta kinase
Measurement: IC50 > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 351.36, ALogP 3.44, HBA 5, HBD 3, PSA 96.47, QED 0.51
Compound (SMILES): Cc1cc(Cl)c2[nH]c(C(=O)N3CCN(C)CC3)cc2c1
InChIKey: MMUYWWFIVZXABA-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor in SK-N-MC cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 291.78, ALogP 2.52, HBA 2, HBD 1, PSA 39.34, QED 0.88
Compound (SMILES): CN1CCN(C(=O)c2cc3ccsc3[nH]2)CC1
InChIKey: SGZDOXGNMZGJPZ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor in SK-N-MC cells
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 249.34, ALogP 1.62, HBA 3, HBD 1, PSA 39.34, QED 0.83
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(Cl)sc3[nH]2)CC1
InChIKey: CLCJTVGIGUHUDD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor in SK-N-MC cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 283.78, ALogP 2.27, HBA 3, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): COc1ccc2c(c1)-c1n[nH]c(Nc3ccccc3)c1C2
InChIKey: NUQUNCWBUDTVNX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity against PDGFRbeta kinase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 277.33, ALogP 3.73, HBA 3, HBD 2, PSA 49.94, QED 0.6
Compound (SMILES): COc1ccc2c(c1)Cc1c-2n[nH]c1Nc1ccccc1
InChIKey: VOANTDNTSHHMTE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity against PDGFRbeta kinase
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 277.33, ALogP 3.73, HBA 3, HBD 2, PSA 49.94, QED 0.6
Compound (SMILES): COc1cccc2c1Cc1c-2n[nH]c1Nc1ccccc1
InChIKey: UNYRTXMDRYRVPN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity against PDGFRbeta kinase
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 277.33, ALogP 3.73, HBA 3, HBD 2, PSA 49.94, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(Nc3ccccc3Cl)c1C2
InChIKey: VRWBHMNKSMAWII-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity against PDGFRbeta kinase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 341.8, ALogP 4.4, HBA 4, HBD 2, PSA 59.17, QED 0.58
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](CCC(=O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)[C@@H]2O
InChIKey: KSAHOCRJYRDNTP-IGWMZLFFSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibitory activity against type 1 17beta-HSD expressed in transfected HEK293 cells
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 593.68, ALogP 2.2, HBA 12, HBD 5, PSA 186.07, QED 0.26
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC(CCCCCC(=O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)[C@@H]2O
InChIKey: GCVXEEWLHCZWQG-RYGPYAARSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibitory activity against type 1 17beta-HSD expressed in transfected HEK293 cells
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 635.76, ALogP 3.37, HBA 12, HBD 5, PSA 186.07, QED 0.17
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(Nc3cccc(Cl)c3)c1C2
InChIKey: WVDRRFJDEHTKNN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity against PDGFRbeta kinase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 341.8, ALogP 4.4, HBA 4, HBD 2, PSA 59.17, QED 0.58
Compound (SMILES): CN1CCN(C(=O)c2cc3sccc3[nH]2)CC1
InChIKey: CSKIZXZBVMAUCD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor in SK-N-MC cells
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 249.34, ALogP 1.62, HBA 3, HBD 1, PSA 39.34, QED 0.83
Compound (SMILES): CN1CCN(C(=O)c2cc3sc(Cl)cc3[nH]2)CC1
InChIKey: RTKCXPXQTNXWNU-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor in SK-N-MC cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 283.78, ALogP 2.27, HBA 3, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): Cc1csc2cc(C(=O)N3CCN(C)CC3)[nH]c12
InChIKey: NJQMKHLCYSDMSY-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor in SK-N-MC cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 263.37, ALogP 1.93, HBA 3, HBD 1, PSA 39.34, QED 0.85
Compound (SMILES): Cc1c(Cl)sc2cc(C(=O)N3CCN(C)CC3)[nH]c12
InChIKey: FHTHHGGIWNDYIW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor in SK-N-MC cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 297.81, ALogP 2.58, HBA 3, HBD 1, PSA 39.34, QED 0.88
Compound (SMILES): CN1CCN(C(=O)c2nc3ccccc3[nH]2)CC1
InChIKey: KCVXUVKSHFDJIV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4R expressed in Sf9 cells co-expressing RGS19, Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillation counting
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 244.3, ALogP 0.95, HBA 3, HBD 1, PSA 52.23, QED 0.81
Compound (SMILES): Cc1cccc2[nH]c(C(=O)N3CCN(C)CC3)nc12
InChIKey: KCJHNHGIQWVNSS-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor in SK-N-MC cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 258.32, ALogP 1.26, HBA 3, HBD 1, PSA 52.23, QED 0.84
Compound (SMILES): CCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2c(-c3ccccc3)coc12
InChIKey: CRYGGVRSHOUCTH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPAR gamma by SPA assay
Measurement: IC50 = 3968 nM (pChEMBL 5.400000095367432)
Descriptors: MW 483.56, ALogP 6.94, HBA 5, HBD 1, PSA 73.83, QED 0.21
Compound (SMILES): CCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2cc(-c3ccccc3)oc12
InChIKey: VOVWQZRQUGCZRR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPAR gamma by SPA assay
Measurement: IC50 = 1948 nM (pChEMBL 5.710000038146973)
Descriptors: MW 483.56, ALogP 6.94, HBA 5, HBD 1, PSA 73.83, QED 0.21
Compound (SMILES): Cc1ccc2[nH]c(-c3cnc4ccccc4n3)nc2c1
InChIKey: XXHWDLYNXSLQLV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 260.3, ALogP 3.48, HBA 3, HBD 1, PSA 54.46, QED 0.57
Compound (SMILES): Clc1ccc2[nH]c(-c3cnc4ccccc4n3)nc2c1
InChIKey: SOUPHJBGFDZRAD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 280.72, ALogP 3.83, HBA 3, HBD 1, PSA 54.46, QED 0.58
Compound (SMILES): CCCc1c(OCCCOc2ccc3c(ccn3CCC(=O)O)c2)ccc2c(C(F)(F)F)noc12
InChIKey: ZGOFUEGMFXFQKE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPAR gamma by SPA assay
Measurement: IC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 490.48, ALogP 6.08, HBA 6, HBD 1, PSA 86.72, QED 0.26
Compound (SMILES): CCCc1c(OCCCOc2cccc3c2ccn3C(CC)C(=O)O)ccc2c(C(F)(F)F)noc12
InChIKey: DBNPMVWLTQZOKJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPAR gamma by SPA assay
Measurement: IC50 = 1282 nM (pChEMBL 5.889999866485596)
Descriptors: MW 504.51, ALogP 6.64, HBA 6, HBD 1, PSA 86.72, QED 0.23
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(C(F)(F)F)ccc3[nH]2)CC1
InChIKey: RJTNRVNBDUTWPV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor in SK-N-MC cells
Measurement: Ki = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 311.31, ALogP 2.57, HBA 2, HBD 1, PSA 39.34, QED 0.88
Compound (SMILES): Oc1c2nnnc-2nc2n1CCCS2
InChIKey: LNQJVVYFGQLYSU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 209.23, ALogP 0.37, HBA 7, HBD 1, PSA 76.72, QED 0.63
Compound (SMILES): Oc1c2nnnc-2nc2sccn12
InChIKey: QSDKOQXQNUDLSA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 193.19, ALogP 0.39, HBA 7, HBD 1, PSA 76.2, QED 0.56
Compound (SMILES): CCCc1c(OCCCCCOc2cccc3c2ccn3CC(=O)O)ccc2c(C(F)(F)F)noc12
InChIKey: FAQAPRJCKRYZMI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPAR gamma by SPA assay
Measurement: IC50 = 1784 nM (pChEMBL 5.75)
Descriptors: MW 504.51, ALogP 6.47, HBA 6, HBD 1, PSA 86.72, QED 0.22
Compound (SMILES): CCCc1c(OCCCOc2ccc3c(ccn3C(CC)C(=O)O)c2)ccc2c(C(F)(F)F)noc12
InChIKey: CDJPPWZBMMKNCB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPAR gamma by SPA assay
Measurement: IC50 = 1709 nM (pChEMBL 5.769999980926514)
Descriptors: MW 504.51, ALogP 6.64, HBA 6, HBD 1, PSA 86.72, QED 0.23
Compound (SMILES): c1c[nH]c2nc(-c3cnc4ccccc4n3)nc-2c1
InChIKey: YDZKEBIUBYPARC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 247.26, ALogP 2.52, HBA 4, HBD 1, PSA 67.35, QED 0.56
Compound (SMILES): CCCc1c(OCCCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(F)(F)F)noc12
InChIKey: PRKMZIWSBKQAHS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPAR gamma by SPA assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 504.51, ALogP 6.47, HBA 6, HBD 1, PSA 86.72, QED 0.22
Compound (SMILES): CCCc1c(OCC(C)COc2cccc3c2ccn3CC(=O)O)ccc2c(C(F)(F)F)noc12
InChIKey: NXPYXUKYEYUULC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPAR gamma by SPA assay
Measurement: IC50 = 1298 nM (pChEMBL 5.889999866485596)
Descriptors: MW 490.48, ALogP 5.93, HBA 6, HBD 1, PSA 86.72, QED 0.3
Compound (SMILES): c1ccc2nc(-c3nc4cc[nH]cc-4n3)cnc2c1
InChIKey: GMXBOZYDWSCWAQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 247.26, ALogP 2.52, HBA 4, HBD 1, PSA 67.35, QED 0.56
Compound (SMILES): c1ccc2nc(-c3nc4c[nH]cnc-4n3)cnc2c1
InChIKey: DRJOIBKINSQDPR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 248.25, ALogP 1.91, HBA 5, HBD 1, PSA 80.24, QED 0.56
Compound (SMILES): O=C(COc1ccccc1)N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@@H]1O
InChIKey: ISAXMIHTBIYNTG-MOUGKTGYSA-N
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity for FGF1 by BIAcore solution affinity assay
Measurement: Kd = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 961.87, ALogP -10.72, HBA 27, HBD 17, PSA 445.08, QED 0.07
Compound (SMILES): Cc1cccc2[nH]c(-c3cnc4ccccc4n3)nc12
InChIKey: HQNVISKJTIKRQJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 260.3, ALogP 3.48, HBA 3, HBD 1, PSA 54.46, QED 0.57
Compound (SMILES): Clc1cccc2[nH]c(-c3cnc4ccccc4n3)nc12
InChIKey: KBVMQLRZERGALQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 280.72, ALogP 3.83, HBA 3, HBD 1, PSA 54.46, QED 0.58
Compound (SMILES): CSc1cccc2[nH]c(-c3cnc4ccccc4n3)nc12
InChIKey: HAMGUANOHQDGAL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 292.37, ALogP 3.9, HBA 4, HBD 1, PSA 54.46, QED 0.57
Compound (SMILES): CCCc1c(OCCCOc2ccc3c(ccn3Cc3nn[nH]n3)c2)ccc2c(C(F)(F)F)noc12
InChIKey: GVEKQMWTSBRZTD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPAR gamma by SPA assay
Measurement: IC50 = 1123 nM (pChEMBL 5.949999809265137)
Descriptors: MW 500.48, ALogP 5.16, HBA 8, HBD 1, PSA 103.88, QED 0.26
Compound (SMILES): CCSc1cccc2[nH]c(-c3cnc4ccccc4n3)nc12
InChIKey: IHVQPVYBIZVMSJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 306.39, ALogP 4.29, HBA 4, HBD 1, PSA 54.46, QED 0.57
Compound (SMILES): O=[N+]([O-])c1cccc2[nH]c(-c3cnc4ccccc4n3)nc12
InChIKey: RDSFCGCNTCJZOD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 291.27, ALogP 3.08, HBA 5, HBD 1, PSA 97.6, QED 0.45
Compound (SMILES): CCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2c(-c3ccccc3)noc12
InChIKey: GRIXWELRVVWUAG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPAR gamma by SPA assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 484.55, ALogP 6.33, HBA 6, HBD 1, PSA 86.72, QED 0.22
Compound (SMILES): CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(-c3ccccc3)noc12
InChIKey: DMGBQZXHAZWKHM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPAR gamma by SPA assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 484.55, ALogP 6.33, HBA 6, HBD 1, PSA 86.72, QED 0.22
Compound (SMILES): O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@@H]1O
InChIKey: MGVBEWOSAICSFV-ASIRHVQNSA-N
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity for FGF1 by BIAcore solution affinity assay
Measurement: Kd = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 1167.2
Compound (SMILES): Cc1ccc2nc(O)c3nc(-c4ccccc4)nn3c2c1
InChIKey: UHNRDJJAKHPQMI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 276.3, ALogP 2.96, HBA 5, HBD 1, PSA 63.31, QED 0.58
Compound (SMILES): OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@H](O)[C@@H](O[C@@H]5[C@@H](OCc6ccccc6)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@H]4O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: SONDXABJHPYTSI-PMROWCQISA-N
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity for FGF1 by BIAcore solution affinity assay
Measurement: Kd = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 918.85, ALogP -9.7, HBA 26, HBD 16, PSA 415.98, QED 0.07
Compound (SMILES): CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@@H]1O
InChIKey: ZQWFRZPIKFIIKE-AILZVELYSA-N
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity for FGF1 by BIAcore solution affinity assay
Measurement: Kd = 0.144 nM (pChEMBL 9.84000015258789)
Descriptors: MW 940.94, ALogP -8.54, HBA 26, HBD 16, PSA 415.98, QED 0.05
Compound (SMILES): COc1ccc(-c2nc3c(O)nc4ccc(C)cc4n3n2)cc1
InChIKey: NBEMRJHTWXYMPT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 306.33, ALogP 2.97, HBA 6, HBD 1, PSA 72.54, QED 0.62
Compound (SMILES): O=C(Cc1ccccc1)c1ccc(O)c(O)c1[N+](=O)[O-]
InChIKey: WQKGHRQZAOQUHW-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibitory activity against COMT in rat liver
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 273.24, ALogP 2.43, HBA 5, HBD 2, PSA 100.67, QED 0.39
Compound (SMILES): Oc1nc2ccc(Cl)cc2n2nc(-c3ccccc3)nc12
InChIKey: FUGNZHDFMCVCTR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 296.72, ALogP 3.3, HBA 5, HBD 1, PSA 63.31, QED 0.59
Compound (SMILES): O=C(CCc1ccccc1)c1ccc(O)c(O)c1[N+](=O)[O-]
InChIKey: BEMQRBWIIUEHRF-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibitory activity against COMT in rat liver
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 287.27, ALogP 2.82, HBA 5, HBD 2, PSA 100.67, QED 0.38
Compound (SMILES): c1ccc2nc(-c3nc4ccccc4[nH]3)cnc2c1
InChIKey: AYFBMQMYJRNGIM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 246.27, ALogP 3.17, HBA 3, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): Cn1c(=O)c2nc(-c3ccccc3)nn2c2ccccc21
InChIKey: LBEUNKXGRPZDQP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 276.3, ALogP 2.25, HBA 5, HBD 0, PSA 52.19, QED 0.54
Compound (SMILES): CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(F)(F)F)noc12
InChIKey: TWVYNPULGKGJOS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Functional activity at human PPAR delta in Huh7 cells by transactivation assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 476.45, ALogP 5.69, HBA 6, HBD 1, PSA 86.72, QED 0.3
Compound (SMILES): Cc1ccc2c(c1)n1nc(-c3ccccc3)nc1c(=O)n2C
InChIKey: YHUWNUARIGVFIB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 290.33, ALogP 2.56, HBA 5, HBD 0, PSA 52.19, QED 0.54
Compound (SMILES): Nc1nc2ccc(Cl)cc2n2nc(-c3ccccc3)nc12
InChIKey: FHUOEWFZJRKATG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 295.73, ALogP 3.18, HBA 5, HBD 1, PSA 69.1, QED 0.59
Compound (SMILES): CCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2cc[nH]c12
InChIKey: CGCPCNSRHIHPCV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPAR gamma by SPA assay
Measurement: IC50 = 4809 nM (pChEMBL 5.320000171661377)
Descriptors: MW 406.48, ALogP 5.01, HBA 4, HBD 2, PSA 76.48, QED 0.36
Compound (SMILES): Cc1ccc2c(c1)c1c(n2C)C(C(N)=O)CCC1
InChIKey: KOYPMFDJDZCEPA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 242.32, ALogP 2.39, HBA 2, HBD 1, PSA 48.02, QED 0.82
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CCCC3(C)C(N)=O
InChIKey: GFJVQPVBWHGBRJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibitory activity against recombinant human SIRT1 expressed in Escherichia coli by fluorimetric assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 242.32, ALogP 2.56, HBA 1, HBD 2, PSA 58.88, QED 0.79
Compound (SMILES): COc1ccc(-c2nc3c(N)nc4ccc(Cl)cc4n3n2)cc1
InChIKey: CIFHDXKENKUWEC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 325.76, ALogP 3.19, HBA 6, HBD 1, PSA 78.33, QED 0.61
Compound (SMILES): Cc1nc2c([nH]1)c1nc(C)[nH]c1c1nc(C)[nH]c21
InChIKey: UWUCIHVBCVYCBJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 240.27, ALogP 2.24, HBA 3, HBD 3, PSA 86.04, QED 0.44
Compound (SMILES): CC1CSc2nc3nnnc-3c(O)n21
InChIKey: KOIWVFDTYCBKFB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 209.23, ALogP 0.55, HBA 7, HBD 1, PSA 76.72, QED 0.64
Compound (SMILES): NC(=O)C1CCCC2c3cc(Cl)ccc3NC12
InChIKey: NYORQUCSPQVLTE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibitory activity against recombinant human SIRT1 expressed in Escherichia coli by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.73, ALogP 2.5, HBA 2, HBD 2, PSA 55.12, QED 0.8
Compound (SMILES): NC(=O)C1NCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: QAJYVLWOFDPDMP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibitory activity against recombinant human SIRT1 expressed in Escherichia coli by fluorimetric assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 249.7, ALogP 1.49, HBA 2, HBD 3, PSA 70.91, QED 0.72
Compound (SMILES): NC(=O)C1NCCc2c1[nH]c1ccc(Br)cc21
InChIKey: RBMDJWADGHCNLV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibitory activity against recombinant human SIRT1 expressed in Escherichia coli by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.15, ALogP 1.6, HBA 2, HBD 3, PSA 70.91, QED 0.75
Compound (SMILES): Oc1nc2ccccc2n2nc(-c3ccccc3)nc12
InChIKey: OZBRJYNXLLCKFI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 262.27, ALogP 2.65, HBA 5, HBD 1, PSA 63.31, QED 0.57
Compound (SMILES): CCc1nc2c3[nH]c(C)nc3c3[nH]c(C)nc3c2[nH]1
InChIKey: JPHCEKFEMHLWHY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 254.3, ALogP 2.49, HBA 3, HBD 3, PSA 86.04, QED 0.49
Compound (SMILES): CCc1nc2c([nH]1)c1nc(C)[nH]c1c1nc(CC)[nH]c12
InChIKey: XYNWEBRTRYLKMU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 268.32, ALogP 2.75, HBA 3, HBD 3, PSA 86.04, QED 0.52
Compound (SMILES): CCc1nc2c([nH]1)c1nc(CC)[nH]c1c1nc(CC)[nH]c21
InChIKey: LYALQSWCHUWEAF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 282.35, ALogP 3, HBA 3, HBD 3, PSA 86.04, QED 0.54
Compound (SMILES): CC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1C(N)=O
InChIKey: MKYZQLHZXVIJND-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibitory activity against recombinant human SIRT1 expressed in Escherichia coli by fluorimetric assay
Measurement: IC50 = 79900 nM (pChEMBL 4.099999904632568)
Descriptors: MW 291.74, ALogP 1.75, HBA 2, HBD 2, PSA 79.19, QED 0.84
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](CCCCCCCCC(=O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)[C@@H]2O
InChIKey: CKSDYJASHNGOOS-KTXOUVACSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 expressed in HEK 293 cells assessed as conversion of [14C]estrone to [14C]estradiol using NADPH
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 677.84, ALogP 4.54, HBA 12, HBD 5, PSA 186.07, QED 0.13
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](CCCCCCCCCC(=O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)[C@@H]2O
InChIKey: ZSPKKSHQSXRCOB-ILVDNHNXSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibitory activity against type 1 17beta-HSD expressed in transfected HEK293 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 691.87, ALogP 4.93, HBA 12, HBD 5, PSA 186.07, QED 0.12