lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)NC(=O)Cc1c-2[nH]c2ccc(C#N)cc12
InChIKey: GPHUVHHAWZLCIP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 130.02 nM (pChEMBL 6.889999866485596)
Descriptors: MW 303.32, ALogP 3.21, HBA 3, HBD 2, PSA 77.91, QED 0.72
Compound (SMILES): Clc1ccc(-c2c[nH]c(-c3ccncc3)n2)cc1Cl
InChIKey: UFIZFWJASCJGQO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using [125I]-PYY as radioligand in baculovirus-infected Sf9 cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 290.15, ALogP 4.45, HBA 2, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): Clc1ccc(-c2c[nH]c(-c3ccccn3)n2)cc1Cl
InChIKey: QZQSDXHFDJFSKR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using [125I]-PYY as radioligand in baculovirus-infected Sf9 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 290.15, ALogP 4.45, HBA 2, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): Fc1ccc(-c2c[nH]c(-c3cccnc3)n2)cc1F
InChIKey: PLWBDHFKVACYKQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using [125I]-PYY as radioligand in baculovirus-infected Sf9 cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 257.24, ALogP 3.42, HBA 2, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): CCc1cccc(-c2nn3c(c2-c2ccnc4ccccc24)CCC3)n1
InChIKey: WGALZWWKJHCIBC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 340.43, ALogP 4.67, HBA 4, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): CCOC(=O)c1ccc(OC(=O)c2ccc3c(c2)C(C)(C)CCN3C)cc1
InChIKey: UGHNUUSNQRGYRQ-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation in CV-1 cells expressing human Retinoic acid receptor alpha
Measurement: EC50 = 1128 nM (pChEMBL 5.949999809265137)
Descriptors: MW 367.45, ALogP 4.2, HBA 5, HBD 0, PSA 55.84, QED 0.6
Compound (SMILES): CC(=O)N1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1
InChIKey: CYJMTWYUYDQXJF-XYJRDEOASA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase enzyme obtained from rat liver
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 225.33, ALogP 1.65, HBA 2, HBD 1, PSA 40.54, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: ORWYRWWVDCYOMK-HBZPZAIKSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 1296.5
Compound (SMILES): O=C1[C@H](Cc2cccc3ccccc23)N(CCC#Cc2ccccc2)C(=O)N1CCN1CCCC1
InChIKey: HJMMYRQSVYVNHK-NDEPHWFRSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Compound was tested for inhibition of specific [125I]Tyr11-SRIF binding to human recombinant SST5 (somatostatin) receptor expressed in CHO-K1 cells
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 465.6, ALogP 4.55, HBA 3, HBD 0, PSA 43.86, QED 0.38
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIKey: CIZAZGNGSGBRIV-WMZOPIPTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against [125I]BH-SP binding to neurokinin-1 (NK-1) receptor in human IM-9 cells
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 350.42, ALogP 1.25, HBA 3, HBD 4, PSA 114, QED 0.51
Compound (SMILES): CCC(Cc1ccc(OC)c(CC(=O)Nc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: NJBZIYUACQJAEQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration for agonist activity on human Peroxisome proliferator activated receptor alpha-Gal4 chimeric receptor in transfected KRP-297 cells
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 409.4, ALogP 4.55, HBA 3, HBD 2, PSA 75.63, QED 0.67
Compound (SMILES): Nc1nc2c([N+](=O)[O-])cccc2n2c(=O)n(-c3ccc(O)cc3)nc12
InChIKey: ZNGGCOOMIJEOKO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against adenosine A1 receptor in bovine brain membranes by [3H]CHA displacement.
Measurement: Ki = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 338.28, ALogP 1.23, HBA 9, HBD 2, PSA 141.58, QED 0.41
Compound (SMILES): COc1ccc(-c2c[nH]c(-c3cccnc3)n2)cc1OC
InChIKey: OQCOOMNGLOIACC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using [125I]-PYY as radioligand in baculovirus-infected Sf9 cells
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 281.31, ALogP 3.16, HBA 4, HBD 1, PSA 60.03, QED 0.8
Compound (SMILES): CCC(Cc1ccc(OC)c(CNCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: NPTBJNPCVZGQQD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration for agonist activity on human Peroxisome proliferator activated receptor alpha-Gal4 chimeric receptor in transfected KRP-297 cells
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 395.42, ALogP 4.66, HBA 3, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: APKWYKGDMPIMSL-GTXGKAQPSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 3.199 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1003.17
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: MNFLUTYWHMIKCV-VGLKYGOKSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 4.295 nM (pChEMBL 8.369999885559082)
Descriptors: MW 948.15, ALogP -1.28, HBA 13, HBD 10, PSA 319, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)C(C)C
InChIKey: ZAHJPRRJNNGZJZ-SHZPUEOUSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 5.794 nM (pChEMBL 8.239999771118164)
Descriptors: MW 992.18, ALogP -0.15, HBA 12, HBD 10, PSA 319, QED 0.07
Compound (SMILES): Fc1ccc(-c2c(-c3ccccn3)nn3c2CCC3)cc1
InChIKey: ASRLFBGOPXVFBZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against TGF-beta type I receptor
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 279.32, ALogP 3.7, HBA 3, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): Cc1ccc(-c2c(-c3cccc(C)n3)nn3c2CCC3)cc1
InChIKey: KEEGDIYRIATLIW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against TGF-beta type I receptor
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 289.38, ALogP 4.18, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): NC(=O)N(O)CC1=Cc2cc(OCC3CCCCC3)ccc2OC1
InChIKey: SESCIILTRFSDNL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of 5-hydroxyeicosatetraenoic acid (5-HETE) formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 332.4, ALogP 3.19, HBA 4, HBD 2, PSA 85.02, QED 0.64
Compound (SMILES): NC(=O)N(O)CC1=Cc2cc(Oc3ccccc3)ccc2OC1
InChIKey: FPOBKZCHKXONBB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of 5-hydroxyeicosatetraenoic acid (5-HETE) formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 312.32, ALogP 3.02, HBA 4, HBD 2, PSA 85.02, QED 0.67
Compound (SMILES): NCCc1c[nH]c2ccc(OCCCCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc12
InChIKey: QGKLVQRWDWTTFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to recombinant human 5-hydroxytryptamine 1D receptor alpha
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 465.55, ALogP 3.48, HBA 6, HBD 2, PSA 117.73, QED 0.27
Compound (SMILES): CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(OCCc3ccccc3)cc2)c1)C(=O)O
InChIKey: BDUNTQFLEJTVNU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration for agonist activity on human Peroxisome proliferator activated receptor alpha-Gal4 chimeric receptor in transfected KRP-297 cells
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 461.56, ALogP 4.9, HBA 4, HBD 2, PSA 84.86, QED 0.4
Compound (SMILES): CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(CCc3ccccc3)cc2)c1)C(=O)O
InChIKey: NPNLXHGSUNVFGS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration for agonist activity on human Peroxisome proliferator activated receptor alpha-Gal4 chimeric receptor in transfected KRP-297 cells
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 445.56, ALogP 5.06, HBA 3, HBD 2, PSA 75.63, QED 0.43
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cnc2ccccc2c1
InChIKey: CUNFNKILUOEXBI-ASVWTAOFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against rat brain Opioid receptor mu 1 using [3H]DAMGO radioligand
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 579.7, ALogP 3.78, HBA 6, HBD 4, PSA 137.65, QED 0.24
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccccn1
InChIKey: GJVQUIWYPJWEKW-HJOGWXRNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against rat brain Opioid receptor mu 1 using [3H]DAMGO radioligand
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 501.59, ALogP 2.01, HBA 6, HBD 4, PSA 137.65, QED 0.35
Compound (SMILES): O=C(Nc1cccc(C(=O)OCCN2CCOCC2)c1)NC1C(=O)N(CC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)c2ccccc2N(c2ccccc2)C1=O
InChIKey: NGIBOVXEDJQVQE-QEAZFSISSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 691.83, ALogP 5.59, HBA 7, HBD 2, PSA 120.52, QED 0.22
Compound (SMILES): O=C(Nc1ccc(O)cc1)NC1C(=O)N(CC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)c2ccccc2N(c2ccccc2)C1=O
InChIKey: QCWVVOITFSBPBE-BNQLQADTSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 550.66, ALogP 5.81, HBA 4, HBD 3, PSA 101.98, QED 0.28
Compound (SMILES): O=C(O)CCCOc1ccc(NC(=O)NC2C(=O)N(CC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)c3ccccc3N(c3ccccc3)C2=O)cc1
InChIKey: BAYOYYRVUFKPHA-CHRDACTLSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 636.75, ALogP 6.35, HBA 5, HBD 3, PSA 128.28, QED 0.18
Compound (SMILES): CCOC(=O)c1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(CC2CC2)nn1-c1c(Cl)cccc1Cl
InChIKey: KAVXLGDCKNPYMU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 573.48, ALogP 6.75, HBA 7, HBD 1, PSA 98.58, QED 0.2
Compound (SMILES): COc1ccc(-n2nc3c(N)nc4c([N+](=O)[O-])cccc4n3c2=O)cc1
InChIKey: JCIPMVJKIINWMG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor expressed in CHO cells by [125I]AB-MECA displacement.
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 352.31, ALogP 1.53, HBA 9, HBD 1, PSA 130.58, QED 0.44
Compound (SMILES): Nc1ccc(-n2nc3c(=O)[nH]c4ccccc4n3c2=O)cc1
InChIKey: AOSIIYWGYQNPBJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against adenosine A1 receptor in bovine brain membranes by [3H]CHA displacement.
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 293.29, ALogP 0.91, HBA 6, HBD 2, PSA 98.18, QED 0.51
Compound (SMILES): c1ccc(-c2c[nH]c(-c3ccncc3)n2)cc1
InChIKey: ALTJKNQLXJJFCN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using [125I]-PYY as radioligand in baculovirus-infected Sf9 cells
Measurement: Ki = 1527 nM (pChEMBL 5.820000171661377)
Descriptors: MW 221.26, ALogP 3.14, HBA 2, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): Clc1ccccc1-c1c[nH]c(-c2cccnc2)n1
InChIKey: LOIZZDLEVPMWIC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using [125I]-PYY as radioligand in baculovirus-infected Sf9 cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 255.71, ALogP 3.79, HBA 2, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc2cnccc12
InChIKey: DQJSXDFUBSMJPO-ZXRKZBAXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against rat brain Opioid receptor mu 1 using [3H]DAMGO radioligand
Measurement: Ki = 61.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 551.65, ALogP 3.17, HBA 6, HBD 4, PSA 137.65, QED 0.25
Compound (SMILES): O=C(O)CC(O)(CSCCCCCc1ccccc1-c1ccccc1)C(=O)O
InChIKey: UYSRTIVREXCPKD-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Inhibitory activity against rat ATP-citrate lyase activity by the maleate dehydrogenase catalyzed reduction of oxaloacetate by NADH.
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 402.51, ALogP 4.09, HBA 4, HBD 3, PSA 94.83, QED 0.46
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: PFMGKNXOXIEXRB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration for agonist activity on human Peroxisome proliferator activated receptor alpha-Gal4 chimeric receptor in transfected KRP-297 cells
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): CN1CCCN(C2Cn3cccc3Sc3ccc(Cl)cc32)CC1
InChIKey: MTLBWLDYHWAFEN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Half-maximal inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortex homogenate
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 347.92, ALogP 3.98, HBA 4, HBD 0, PSA 11.41, QED 0.77
Compound (SMILES): CCN1CCN(C2Cn3cccc3Sc3ccc(Cl)cc32)CC1
InChIKey: KVCCOUNQAONHEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Half-maximal inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortex homogenate
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 347.92, ALogP 3.98, HBA 4, HBD 0, PSA 11.41, QED 0.81
Compound (SMILES): COc1ccc(C[C@@H](C)Nc2ccncc2S(=O)(=O)N[C@@H](Cc2ccc(N)cc2)C(=O)N2CCC(CCF)CC2)cc1
InChIKey: LQDQVORIJZIFLR-MNNSJKJDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity for human thrombin.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 597.76, ALogP 4.2, HBA 7, HBD 3, PSA 126.65, QED 0.25
Compound (SMILES): O=C(O)CC(O)(CSCCCC/C=C\c1ccc(Cl)cc1Cl)C(=O)O
InChIKey: QIPBDFRVBPUFTR-HYXAFXHYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Inhibitory activity against rat ATP-citrate lyase activity by the maleate dehydrogenase catalyzed reduction of oxaloacetate by NADH.
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 407.32, ALogP 4.2, HBA 4, HBD 3, PSA 94.83, QED 0.48
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc2cccnc12
InChIKey: KDBLJIPARKRCBG-MYKRZTLLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against rat brain Opioid receptor mu 1 using [3H]DAMGO radioligand
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 551.65, ALogP 3.17, HBA 6, HBD 4, PSA 137.65, QED 0.25
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
InChIKey: HNBPXXKJMFWAFN-DTXPUJKBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against rat brain Opioid receptor mu 1 using [3H]DAMGO radioligand
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 556.71, ALogP 2.96, HBA 5, HBD 4, PSA 124.76, QED 0.29
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PJAMNQXPYIKTPE-KRCBVYEFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant MOR expressed in CHO cell membranes incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 599.73, ALogP 1.81, HBA 6, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): Cc1ccccc1-c1c[nH]c(-c2cccnc2)n1
InChIKey: OKHWXFGTFKPBHS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using [125I]-PYY as radioligand in baculovirus-infected Sf9 cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 235.29, ALogP 3.45, HBA 2, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): CCCC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: NXNUJDVSVRAGCN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity on Gal4 chimeric human Peroxisome proliferator activated receptor delta expressed in CHO-K1 cells
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 423.43, ALogP 4.69, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): CCC(Cc1ccc(OC)c(OCCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: XRWICJKJHIYETJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transcriptional activation activity on human Peroxisome proliferator activated receptor alpha expressed in CHO-K1 cells
Measurement: EC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 396.41, ALogP 4.99, HBA 3, HBD 1, PSA 55.76, QED 0.65
Compound (SMILES): COc1ccc2c(c1)OCC(CN(O)C(N)=O)C2
InChIKey: IREKZYFEDQPJLP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of 5-hydroxyeicosatetraenoic acid (5-HETE) formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 252.27, ALogP 1.02, HBA 4, HBD 2, PSA 85.02, QED 0.62
Compound (SMILES): C[C@H](Nc1nccc(-c2oc(C3(O)CCN(C)CC3)nc2-c2ccc(F)cc2)n1)c1ccccc1
InChIKey: NFQBSQZNMWBYAC-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine phosphorylated His-Mitogen-activated protein kinase p38 alpha.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 473.55, ALogP 5.02, HBA 7, HBD 2, PSA 87.31, QED 0.41
Compound (SMILES): O=C(O)CC(O)(CSCCCCCCc1ccccc1Cl)C(=O)O
InChIKey: HPQPNKDAUARSOP-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Inhibitory activity against rat ATP-citrate lyase activity by the maleate dehydrogenase catalyzed reduction of oxaloacetate by NADH.
Measurement: Ki = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 374.89, ALogP 3.47, HBA 4, HBD 3, PSA 94.83, QED 0.48
Compound (SMILES): C[C@H](NP(=O)(O)Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: GNGBFOBTYAQKJQ-JQWIXIFHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Antihypertensive activity against human renin
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 342.29, ALogP 1.22, HBA 4, HBD 3, PSA 116.17, QED 0.67
Compound (SMILES): O=C(O)CCCCO/N=C(/c1ccccc1)C(Cc1ccc(F)cc1)n1ccnc1
InChIKey: AFEOYNXQWALUNY-RWEWTDSWSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 409.46, ALogP 4.48, HBA 5, HBD 1, PSA 76.71, QED 0.29
Compound (SMILES): N=C(N)NC(=O)CCNOC(=O)CN(C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C1CCCC1
InChIKey: OWTAUUCOCLKTMY-QGZVFWFLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (IIa)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 482.58, ALogP 0.22, HBA 8, HBD 6, PSA 186.94, QED 0.09
Compound (SMILES): COc1ccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: CNEAVADKWYPXBR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor tyrosine kinase.
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 351.8, ALogP 4.43, HBA 5, HBD 2, PSA 75.72, QED 0.57
Compound (SMILES): O=C(O)CC(O)(CSCCCCCCc1ccc(Cl)cc1)C(=O)O
InChIKey: ISBUGRLVEGVIRZ-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Inhibitory activity against rat ATP-citrate lyase activity by the maleate dehydrogenase catalyzed reduction of oxaloacetate by NADH.
Measurement: Ki = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 374.89, ALogP 3.47, HBA 4, HBD 3, PSA 94.83, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)-c1[nH]c3ccc(C#N)cc3c1CC(=O)N2
InChIKey: TUMYZJPVQGGVEN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 17.99 nM (pChEMBL 7.75)
Descriptors: MW 333.35, ALogP 3.22, HBA 4, HBD 2, PSA 87.14, QED 0.75
Compound (SMILES): O=C1Cc2c([nH]c3ccccc23)-c2cc(I)ccc2N1
InChIKey: ISVUJGXTZKJOGX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 250.03 nM (pChEMBL 6.599999904632568)
Descriptors: MW 374.18, ALogP 3.93, HBA 1, HBD 2, PSA 44.89, QED 0.58
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: OPNAVJJOJBREBM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of IB-MECA agonist-mediated cAMP production in membranes of CHO cells expressing human Adenosine A3 receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 374.36, ALogP 2.92, HBA 8, HBD 2, PSA 115.17, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C
InChIKey: NPBOTRDPVSWBPZ-KHMFNRNYSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1049.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C
InChIKey: XGIRQGPRMMOKDN-AIHPHYABSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 2.301 nM (pChEMBL 8.640000343322754)
Descriptors: MW 1067.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: HAYOYRSSBOQNRB-FBVJLLGXSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 3.199 nM (pChEMBL 8.489999771118164)
Descriptors: MW 964.13, ALogP -0.79, HBA 12, HBD 10, PSA 319, QED 0.07
Compound (SMILES): FC(F)(F)c1ccccc1-c1c[nH]c(-c2cccnc2)n1
InChIKey: AQNIAXWUGXAORM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using [125I]-PYY as radioligand in baculovirus-infected Sf9 cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 289.26, ALogP 4.16, HBA 2, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: QLWYZOZFMMULQG-YNKNUPPDSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1053.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C
InChIKey: JODDDWLVPKTVSP-AIHPHYABSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 2.198 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1051.21
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: XIJHWXXXIMEHKW-LJWNLINESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu receptor in rat brain using [3H]DAMGO
Measurement: Ki = 2.06 nM (pChEMBL 8.6899995803833)
Descriptors: MW 571.68, ALogP 1.19, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): COc1ccc(CC(C)C(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIKey: NTINKAOSIRSUBX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity on Gal4 chimeric human Peroxisome proliferator activated receptor delta expressed in CHO-K1 cells
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 395.38, ALogP 3.91, HBA 3, HBD 2, PSA 75.63, QED 0.75
Compound (SMILES): NC(=O)N(O)CC1COc2ccc(Oc3ccccc3)cc2C1
InChIKey: VYHCNJDGKCKCIJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of 5-hydroxyeicosatetraenoic acid (5-HETE) formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 314.34, ALogP 2.8, HBA 4, HBD 2, PSA 85.02, QED 0.67
Compound (SMILES): COc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1
InChIKey: HYMBNJLIOKCBPW-WNJJXGMVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity for human thrombin.
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 598.74, ALogP 3.59, HBA 7, HBD 3, PSA 120.86, QED 0.26
Compound (SMILES): CC(C1=Cc2cc(Oc3ccccc3)ccc2OC1)N(O)C(N)=O
InChIKey: PXWSVVCWUZNEOL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of 5-hydroxyeicosatetraenoic acid (5-HETE) formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 326.35, ALogP 3.41, HBA 4, HBD 2, PSA 85.02, QED 0.67
Compound (SMILES): CC1(C)Oc2ccc(Oc3ccccc3)cc2C=C1CN(O)C(N)=O
InChIKey: MQVRRZMLCHJUOG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of 5-hydroxyeicosatetraenoic acid (5-HETE) formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 340.38, ALogP 3.8, HBA 4, HBD 2, PSA 85.02, QED 0.65
Compound (SMILES): O=C(O)CC(O)(CSCCCCCCc1c(Cl)cccc1Cl)C(=O)O
InChIKey: FSCMYMQZMXVZDA-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Inhibitory activity against rat ATP-citrate lyase activity by the maleate dehydrogenase catalyzed reduction of oxaloacetate by NADH.
Measurement: Ki = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 409.33, ALogP 4.12, HBA 4, HBD 3, PSA 94.83, QED 0.45
Compound (SMILES): C[C@H](CC(=O)NO)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: XLCLXNXTEYBZGH-RQJHMYQMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Antihypertensive activity against human renin
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 244.25, ALogP -0.41, HBA 4, HBD 3, PSA 106.94, QED 0.46
Compound (SMILES): O=C(O)CCCCO/N=C(/c1ccccc1)C(Cc1ccc(Cl)cc1)n1ccnc1
InChIKey: MVLFFWAWLSEFGL-RWEWTDSWSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 425.92, ALogP 5, HBA 5, HBD 1, PSA 76.71, QED 0.27
Compound (SMILES): O=C(Nc1ccccc1)NC1C(=O)N(c2ccccc2)c2ccccc2N(C2[C@H]3C[C@@H]4C[C@@H](C[C@H]2C4)C3)C1=O
InChIKey: CHPFBBGCNXQXAZ-QQIVNSSCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 520.63, ALogP 5.71, HBA 3, HBD 2, PSA 81.75, QED 0.43
Compound (SMILES): O=C(Nc1ccccc1)NC1C(=O)N(CCC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)c2ccccc2N(c2ccccc2)C1=O
InChIKey: SERJARQLBYJSJV-NZSQPJRMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 548.69, ALogP 6.49, HBA 3, HBD 2, PSA 81.75, QED 0.35
Compound (SMILES): CC(C)Cn1nnc(-c2cccc(NC(=O)NC3C(=O)N(CCC(C)(C)C)c4ccccc4N(c4ccccc4)C3=O)c2)n1
InChIKey: RKPZIBJCIFLXOT-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 594.72, ALogP 5.63, HBA 7, HBD 2, PSA 125.35, QED 0.25
Compound (SMILES): CC(C)(C)CCN1C(=O)C(NC(=O)Nc2cccc(C3N=NN=N3)c2)C(=O)N(c2ccccc2)c2ccccc21
InChIKey: IQAOGXPEQZTZKV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 538.61, ALogP 6.16, HBA 7, HBD 2, PSA 131.19, QED 0.36
Compound (SMILES): Cc1ccc(COCC(OCc2ccc(C)cc2)C(O)C(O)C(COCc2ccc(C)cc2)OCc2ccc(C)cc2)cc1
InChIKey: AEHKWDXPWMVZCP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 598.78, ALogP 6.55, HBA 6, HBD 2, PSA 77.38, QED 0.14
Compound (SMILES): NCCCC[C@@H](NC(=O)CC1SC(c2ccccc2)N([C@@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)C1=O)C(N)=O
InChIKey: KRUHAHDGPMQZAF-TYJZTFFYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Compound was tested for inhibition of specific [125I]Tyr11-SRIF binding to human recombinant SST5 (somatostatin) receptor expressed in CHO-K1 cells
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 587.75, ALogP 2.88, HBA 6, HBD 4, PSA 161.61, QED 0.21
Compound (SMILES): O=C(O)CCCCO/N=C(\C1CCCCC1)C(CC1CCCCC1)n1ccnc1
InChIKey: RYKVOMMKBDCDOB-WJTDDFOZSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.57, ALogP 5.6, HBA 5, HBD 1, PSA 76.71, QED 0.3
Compound (SMILES): CC(C)(C)CCN1C(=O)C(NC(=O)Nc2cccc(C#N)c2)C(=O)N(c2ccccc2)c2ccccc21
InChIKey: PYTRLTXRAFPIME-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 495.58, ALogP 5.2, HBA 4, HBD 2, PSA 105.54, QED 0.47
Compound (SMILES): O=C(O)C[C@@](O)(C(=O)O)[C@H](O)C(=O)O
InChIKey: ZMJBYMUCKBYSCP-CVYQJGLWSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of human recombinant ATP-citrate lyase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 208.12, ALogP -2.28, HBA 5, HBD 5, PSA 152.36, QED 0.34
Compound (SMILES): C=C(C)C1CCC(C)=CC1c1c(O)cc(C2(CCCCCC)SCCS2)cc1O
InChIKey: LVEVTMWLRZZDCH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity for Cannabinoid receptor 1 by the ability to displace radiolabeled CP-55940 from purified rat forebrain synaptosomes
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 432.7, ALogP 7.72, HBA 4, HBD 2, PSA 40.46, QED 0.33
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CC1(Br)Br
InChIKey: OIIAXWLRPPDBHW-AHTUAUCYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity for Cannabinoid receptor 1 by the ability to displace radiolabeled CP-55940 from purified rat forebrain synaptosomes
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 526.35, ALogP 8.1, HBA 2, HBD 1, PSA 29.46, QED 0.23
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIKey: OQVUMMPXAAYJRK-AWCRTANDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against rat brain Opioid receptor mu 1 using [3H]DAMGO radioligand
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 542.68, ALogP 2.91, HBA 5, HBD 4, PSA 124.76, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(C)C)C(=O)O
InChIKey: JMHPYPJKWFZJDM-AFENZXQESA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 238.23 nM (pChEMBL 6.619999885559082)
Descriptors: MW 906.12, ALogP -1.65, HBA 12, HBD 11, PSA 307.56, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: CJADFLJUAJTMLS-WVWIVVLMSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 936.16, ALogP -3.86, HBA 15, HBD 14, PSA 348.02, QED 0.04
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)O)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: BXKRONFNAOPLMU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of IB-MECA agonist-mediated cAMP production in CHO cell membranes expressing human Adenosine A3 receptor; range 130-279
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 454.43, ALogP 2.16, HBA 10, HBD 3, PSA 169.54, QED 0.34
Compound (SMILES): CCSC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: LABQGOAHNVOQRG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration for agonist activity on human Peroxisome proliferator activated receptor alpha-Gal4 chimeric receptor in transfected KRP-297 cells
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 441.47, ALogP 4.39, HBA 4, HBD 2, PSA 75.63, QED 0.6
Compound (SMILES): NC(=O)N(O)CC1=Cc2cc(-c3ccccc3)ccc2OC1
InChIKey: OXCDKLHAYPVXFO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of 5-hydroxyeicosatetraenoic acid (5-HETE) formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 296.33, ALogP 2.9, HBA 3, HBD 2, PSA 75.79, QED 0.68
Compound (SMILES): CCCCC(CS)C(=O)NC(CCCN=C(N)N)C(=O)OC.O=C(O)C(F)(F)F
InChIKey: HPKSBEQLEMWCRE-UHFFFAOYSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Compound was evaluated for inhibition of peptide deformylase, PDF.Ni of Escherichia coli
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 332.47, ALogP 0.43, HBA 5, HBD 4, PSA 119.8, QED 0.14
Compound (SMILES): CCCCC(CP(=O)(O)O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
InChIKey: ADEGJZZOXGFIHC-PIJUOVFKSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Compound was evaluated for inhibition of peptide deformylase, PDF.Ni of Escherichia coli
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 350.4, ALogP 1.59, HBA 3, HBD 3, PSA 106.94, QED 0.58
Compound (SMILES): O=C([C@H](Cc1ccc(O)cc1)NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)N1CCC(CCF)CC1
InChIKey: XCFPRCZUVVAKAM-LSYYVWMOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity for human thrombin.
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 584.71, ALogP 3.29, HBA 7, HBD 4, PSA 131.86, QED 0.24
Compound (SMILES): CC(=O)N1CCN(C[C@H](Cc2ccccc2)Nc2ccncc2S(=O)(=O)N[C@@H](Cc2ccc(N)cc2)C(=O)N2CCC(CCF)CC2)CC1
InChIKey: LBEXHCKGJPWZCK-TWJUONSBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity for human thrombin.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 693.89, ALogP 3.34, HBA 8, HBD 3, PSA 140.97, QED 0.22
Compound (SMILES): Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@@H](Cc2ccccc2)CN2CCNC(=O)C2)C(=O)N2CCC(CCF)CC2)cc1
InChIKey: DEESUYWJFKTLSX-SMCANUKXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity for human thrombin.
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 665.84, ALogP 2.61, HBA 8, HBD 4, PSA 149.76, QED 0.19
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4cc(C(=N)N)ccc4N)C3=O)cc2c1
InChIKey: YKNCZPHUMLXMOB-QFIPXVFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 481.58, ALogP 2.14, HBA 6, HBD 3, PSA 142.81, QED 0.27
Compound (SMILES): CCCCC(C[PH](=O)O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
InChIKey: BCTDVQUSOMNJNX-PIJUOVFKSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Compound was evaluated for inhibition of peptide deformylase, PDF.Ni of Escherichia coli
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 334.4, ALogP 1.88, HBA 3, HBD 2, PSA 86.71, QED 0.66
Compound (SMILES): Cc1cn(CCCCC[C@@H](O)C[C@](O)(CC(=O)O)C(=O)O)c2ccc(Cl)cc12
InChIKey: OJWIERVWEOTXCS-QRWLVFNGSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 411.88, ALogP 3.2, HBA 5, HBD 4, PSA 119.99, QED 0.42
Compound (SMILES): OC(C(COCc1ccccc1)OCc1cccc(F)c1)C(O)C(COCc1ccccc1)OCc1cccc(F)c1
InChIKey: FHAHJYSCDBWYGW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 578.65, ALogP 5.59, HBA 6, HBD 2, PSA 77.38, QED 0.17
Compound (SMILES): OC(C(COCc1ccccc1)OCc1ccc(Br)cc1)C(O)C(COCc1ccccc1)OCc1ccc(Br)cc1
InChIKey: IEXOYUSLICNASH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 700.46, ALogP 6.84, HBA 6, HBD 2, PSA 77.38, QED 0.13
Compound (SMILES): CCCc1nn(-c2ccccc2C(F)(F)F)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: MDLIBZBBWOHMGF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 560.58, ALogP 6.46, HBA 7, HBD 1, PSA 98.58, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C
InChIKey: KXFSXACOQNZUOB-MVYWEMQOSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 7.499 nM (pChEMBL 8.119999885559082)
Descriptors: MW 1033.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: QHUWBCGEFDNKRM-ZCZCLMAQSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 8.851 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1012.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C
InChIKey: GAMWWMMAISCOTA-YIXJHFLWSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 8.954 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1073.35
Compound (SMILES): NS(=O)(=O)c1cc2cc(N3CCSCC3)sc2s1
InChIKey: UPYLCKUKABWWRC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant was reported against Carbonic anhydrase II
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 320.49, ALogP 2.16, HBA 6, HBD 1, PSA 63.4, QED 0.92
Compound (SMILES): O=c1ccc(-n2cnc3ccccc32)nn1CCCCN1CCN(c2ccccc2Cl)CC1
InChIKey: MFIVWQCUICGTSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor by displacing [3H]8-OH-DPAT radioligand in rat cortex membrane
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 462.99, ALogP 3.84, HBA 7, HBD 0, PSA 59.19, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cc2cc(N3CCOCC3)sc2s1
InChIKey: WKDVRSKHWPISQJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant was reported against Carbonic anhydrase II
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 304.42, ALogP 1.45, HBA 6, HBD 1, PSA 72.63, QED 0.91
Compound (SMILES): COCCOCCN(CCOC)c1cc2cc(S(N)(=O)=O)sc2s1
InChIKey: YAIAGMRHFKBXBG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant was reported against Carbonic anhydrase II
Measurement: Ki = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 394.54, ALogP 1.73, HBA 8, HBD 1, PSA 91.09, QED 0.58