lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C(Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(O[C@H]2CCN(C(=N)N)C2)cc1
InChIKey: FKIDKZHGPZRWGT-HMTLIYDFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The inhibition constant against human thrombin
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 480.57, ALogP 1.97, HBA 6, HBD 4, PSA 150.98, QED 0.27
Compound (SMILES): CSc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)c(CO)c2)cc1
InChIKey: RJTNBPZVAKKVNU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 443.47, ALogP 3.42, HBA 6, HBD 2, PSA 98.21, QED 0.59
Compound (SMILES): NC1CC1c1c[nH]c2ccccc12
InChIKey: WMUNIKSCJKEXKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity against the cloned human 5-hydroxytryptamine 2B receptor using [3H]5-HT as the radioligand
Measurement: Ki = 58.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 172.23, ALogP 1.98, HBA 1, HBD 2, PSA 41.81, QED 0.68
Compound (SMILES): OCCC(NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: RIYUAVWOWLOOFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity at cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells by [3H]5-HT displacement.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 458.61, ALogP 3.86, HBA 6, HBD 3, PSA 82, QED 0.34
Compound (SMILES): O=C(O)c1ccc2cc(-c3ccc(C(=O)O)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIKey: LGNIFPJJXFUZER-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity to retinoic acid receptor beta using [3H]CD 367 as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 426.51, ALogP 6.37, HBA 2, HBD 2, PSA 74.6, QED 0.51
Compound (SMILES): O=C(O)c1ccc2cc(-c3ccc(CO)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIKey: FICUSZQKSIPECZ-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity to retinoic acid receptor beta using [3H]CD 367 as radioligand
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 412.53, ALogP 6.17, HBA 2, HBD 2, PSA 57.53, QED 0.54
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)s1)C(=O)CSCc1ccccc1Cl
InChIKey: VCWYKJKQZUPTQP-KRWDZBQOSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibitory activity against of Caspase-2
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 628.11, ALogP 2.75, HBA 10, HBD 5, PSA 200.06, QED 0.18
Compound (SMILES): CN(Cc1ccc(O)c(C(=O)O)c1)Cc1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccccc2Cl)s1
InChIKey: FIEQQFOHZKVJLV-NRFANRHFSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibitory activity against of Caspase-2
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 591.11, ALogP 4.51, HBA 8, HBD 4, PSA 144.24, QED 0.21
Compound (SMILES): COc1ccc(C[C@H](NC(=O)C2(NC(=O)[C@@H](S)C(C)C)CCCC2)C(=O)O)cc1
InChIKey: YGSQXKLIRSZCHB-IRXDYDNUSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Evaluation of in vitro inhibitory activity against Neutral endopeptidase
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 422.55, ALogP 2.19, HBA 5, HBD 4, PSA 104.73, QED 0.46
Compound (SMILES): CC(C)[C@H](S)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PRVUPIUSKGAJMJ-KBPBESRZSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Evaluation of in vitro inhibitory activity against Neutral endopeptidase
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 382.48, ALogP 1.35, HBA 5, HBD 5, PSA 115.73, QED 0.44
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CC1
InChIKey: HNZZNOPUSKYMOT-KBPBESRZSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Evaluation of in vitro inhibitory activity against Neutral endopeptidase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 380.47, ALogP 1.11, HBA 5, HBD 5, PSA 115.73, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: CAOZFSYRDJCUQV-CCEHOFDQSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Displacement of [125I]ET1 from Endothelin B receptor of rat cerebellum
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 863.97, ALogP 1.4, HBA 9, HBD 10, PSA 302.29, QED 0.06
Compound (SMILES): Cc1cn2c(N)nc(-c3ccccc3)nc2n1
InChIKey: OFMKYUJLYPYZDV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]- CGS-21680 from Adenosine A2a receptor in bovine striatal membranes.
Measurement: Ki = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 225.25, ALogP 1.68, HBA 5, HBD 1, PSA 69.1, QED 0.68
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)s1)C(=O)CSCc1ccccc1Cl
InChIKey: ZOVHWLRITDMPBF-IBGZPJMESA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibitory activity against of Caspase-2
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 627.12, ALogP 3.36, HBA 9, HBD 5, PSA 187.17, QED 0.18
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc2C1
InChIKey: NQQDERKIKZBKHO-PMACEKPBSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Evaluation of in vitro inhibitory activity against Neutral endopeptidase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 456.56, ALogP 2.11, HBA 5, HBD 5, PSA 115.73, QED 0.39
Compound (SMILES): CC(/C=C(\O)c1ccccc1)=N\[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: WBFKLQRWFJZVOA-XVNKPXHSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of peroxisome proliferator activated receptor gamma measured by induction of 50% of maximum alkaline phosphatase activity, transfection assay in CV-1 cells
Measurement: EC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 415.49, ALogP 5.32, HBA 4, HBD 2, PSA 79.12, QED 0.37
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CCCC1
InChIKey: HYUUVKQRXKVXEV-ROUUACIJSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Evaluation of in vitro inhibitory activity against Neutral endopeptidase
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 431.56, ALogP 2.66, HBA 4, HBD 5, PSA 111.29, QED 0.41
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccccn2)C(=O)O)CCCC1
InChIKey: ONUMXEXBJUQLSU-GJZGRUSLSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Evaluation of in vitro inhibitory activity against Neutral endopeptidase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 393.51, ALogP 1.58, HBA 5, HBD 4, PSA 108.39, QED 0.5
Compound (SMILES): Oc1nc2c(c3nc(-c4ccccc4-c4cccs4)cn13)CN(Cc1ccccc1)CC2
InChIKey: GVSLONTUMQMKRA-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 2
Measurement: EC50 = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 438.56, ALogP 5.39, HBA 6, HBD 1, PSA 53.66, QED 0.41
Compound (SMILES): Oc1nc2c(c3nc(-c4ccc(F)cc4)cn13)CN(Cc1ccccc1)CC2
InChIKey: LANDKUVVCIAGOW-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 2
Measurement: EC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 374.42, ALogP 3.8, HBA 5, HBD 1, PSA 53.66, QED 0.59
Compound (SMILES): Oc1nc2ccccc2n1C1CCN(CC2CCCCCCC2)CC1
InChIKey: JOVPNINDYCHWAC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]diprenorphine binding to human Opioid receptor mu 1 in CHO cells
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 341.5, ALogP 4.74, HBA 4, HBD 1, PSA 41.29, QED 0.88
Compound (SMILES): CCc1cn2c(NC(=O)C3CCCC3)nc(-c3ccccc3)nc2n1
InChIKey: RGWDXSHSTWLQKS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]- CGS-21680 from Adenosine A2a receptor in bovine striatal membranes.
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 335.41, ALogP 3.48, HBA 5, HBD 1, PSA 72.18, QED 0.79
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1ccc2c(c1)oc1ccccc12)NCP(=O)(O)O)C(=O)O
InChIKey: UGKGUEDVMKIJFU-ZENAZSQFSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 462.44, ALogP 2.84, HBA 5, HBD 5, PSA 149.1, QED 0.29
Compound (SMILES): COc1cc(OC)c(OC)cc1CCC(N[C@@H](Cc1ccc2c(c1)oc1ccccc12)C(=O)O)P(=O)(O)O
InChIKey: HXXSMWWWHHNUDV-DQUNLGLBSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.51, ALogP 4.33, HBA 7, HBD 4, PSA 147.69, QED 0.19
Compound (SMILES): COc1ccc(/C=C/CN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: IMFCLGVHCSVYJJ-CMDGGOBGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter (SERT) labelled with [125I]RTI-55 in rat.
Measurement: Ki = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 442.6, ALogP 5.13, HBA 4, HBD 0, PSA 24.94, QED 0.43
Compound (SMILES): Oc1cccc(/C=C/CN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIKey: QKTJWQWKIRTLHI-DUXPYHPUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter (SERT) labelled with [125I]RTI-55 in rat.
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 464.56, ALogP 5.11, HBA 4, HBD 1, PSA 35.94, QED 0.48
Compound (SMILES): CC(=O)CNc1nc(-c2ccccc2)nc2nc(-c3ccccc3)cn12
InChIKey: GKXQLSQLVFHAIT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]- CGS-21680 from Adenosine A2a receptor in bovine striatal membranes.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 3.46, HBA 6, HBD 1, PSA 72.18, QED 0.6
Compound (SMILES): CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccn1
InChIKey: QTQMRBZOBKYXCG-MHZLTWQESA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 495.58, ALogP 4.94, HBA 6, HBD 2, PSA 91.76, QED 0.27
Compound (SMILES): CCC(=O)CNc1nc(-c2ccccc2)nc2nc(C)cn12
InChIKey: UNEJRXOOCSPBHJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]- CGS-21680 from Adenosine A2a receptor in bovine striatal membranes.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.35, ALogP 2.49, HBA 6, HBD 1, PSA 72.18, QED 0.78
Compound (SMILES): CC(=O)CNc1nc(-c2ccccc2)nc2nc(C)cn12
InChIKey: VGUQKUXXKQGMDW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]- CGS-21680 from Adenosine A2a receptor in bovine striatal membranes.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 281.32, ALogP 2.1, HBA 6, HBD 1, PSA 72.18, QED 0.79
Compound (SMILES): CC1(C)CC=C(c2cccs2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: CSXNWQRUNINKML-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation in CV-1 cells expressing Retinoic acid receptor RAR beta
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 384.5, ALogP 5.96, HBA 2, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): CC1(C)CC=C(c2cccs2)c2cc(C(=O)Oc3ccc(C(=O)O)cc3)ccc21
InChIKey: HXFFKWLFGLGDNU-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation in CV-1 cells expressing Retinoic acid receptor RAR beta
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 404.49, ALogP 5.78, HBA 4, HBD 1, PSA 63.6, QED 0.44
Compound (SMILES): CC1(C)CC=C(c2cccs2)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: RDUFCVJASUIVOF-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Antagonist activity at recombinant human RAR-alpha expressed in mammalian cells in presence of 9-cis-RA by luciferase reporter gene based transactivation assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 403.5, ALogP 5.81, HBA 3, HBD 2, PSA 66.4, QED 0.58
Compound (SMILES): CC(=O)CNc1nc(-c2ccccc2)nc2nc(C(C)C)cn12
InChIKey: ITKMYMMFUQHXGN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]- CGS-21680 from Adenosine A2a receptor in bovine striatal membranes.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 309.37, ALogP 2.92, HBA 6, HBD 1, PSA 72.18, QED 0.78
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cc1
InChIKey: FMTZTJFXNZOBIQ-ZDUSSCGKSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibitory activity against of Caspase-2
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 450.43, ALogP 0.34, HBA 7, HBD 5, PSA 187.17, QED 0.32
Compound (SMILES): NCCCCC(N[C@@H](Cc1ccc2c(c1)oc1ccccc12)C(=O)O)P(=O)(O)O
InChIKey: NQDCPVUCQXGBIN-UCFFOFKASA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.4, ALogP 2.8, HBA 5, HBD 5, PSA 146.02, QED 0.25
Compound (SMILES): Oc1nc2c(c3nc(-c4ccccc4F)cn13)CN(Cc1c[nH]cn1)CC2
InChIKey: REPJMGVQZUBMEG-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 2
Measurement: EC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 364.38, ALogP 2.52, HBA 6, HBD 2, PSA 82.34, QED 0.58
Compound (SMILES): Cc1cn2c(NC(=O)C3CCCCC3)nc(-c3ccccc3)nc2n1
InChIKey: AAZSAJNRFPVZLB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]- CGS-21680 from Adenosine A2a receptor in bovine striatal membranes.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 3.62, HBA 5, HBD 1, PSA 72.18, QED 0.79
Compound (SMILES): COC(=O)C1Cc2c([nH]c3ccccc23)CN1
InChIKey: QZGCHMZBGHVZFB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 230.27, ALogP 1.36, HBA 3, HBD 2, PSA 54.12, QED 0.73
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(=O)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: HBPNWVMJYWUYSY-VSLUVTOASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 from rat brain synaptosomal preparations by H-Dmt-Tic-OH displacement.
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 572.75, ALogP 3.42, HBA 5, HBD 4, PSA 124.76, QED 0.4
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: VFBRUMHJLLKXHR-BVBILCAISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 from rat brain synaptosomal preparations by H-Dmt-Tic-OH displacement.
Measurement: Ki = 70.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 501.67, ALogP 3.92, HBA 4, HBD 3, PSA 95.66, QED 0.58
Compound (SMILES): O=C(O)[C@H](Cc1ccc2c(c1)oc1ccccc12)NC(=O)[C@H](Cc1ccc2c(c1)oc1ccccc12)NCP(=O)(O)O
InChIKey: DKWZZPNPMONVAM-DQEYMECFSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 586.54, ALogP 4.93, HBA 6, HBD 5, PSA 162.24, QED 0.14
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2C(=O)Cc2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: QCXQRVQRFRSCLV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of peroxisome proliferator activated receptor gamma measured by induction of 50% of maximum alkaline phosphatase activity, transfection assay in CV-1 cells
Measurement: EC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 549.63, ALogP 5.88, HBA 7, HBD 2, PSA 104.9, QED 0.18
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1cc(Cl)c([N+](=O)[O-])c2nc[nH]c12
InChIKey: YTMAQHHWGOVABH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro affinity at serotonergic 5-hydroxytryptamine 4 receptor by radioligand binding assay using [3H]GR-113808 in rat striatum membranes.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 349.78, ALogP 1.95, HBA 5, HBD 2, PSA 104.16, QED 0.65
Compound (SMILES): CCc1cn2c(NCC(C)=O)nc(-c3ccccc3)nc2n1
InChIKey: TXGOBCSSUGPHCT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]- CGS-21680 from Adenosine A2a receptor in bovine striatal membranes.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.35, ALogP 2.35, HBA 6, HBD 1, PSA 72.18, QED 0.78
Compound (SMILES): O=C(NC1CCN(CC2CCCCCC2)CC1)C(O)(c1ccccc1)C1CCCC1
InChIKey: OJFDFZDJBGCLLL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 expressed in CHO cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 412.62, ALogP 4.62, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): Cc1cccc(CN2CCC(NC(=O)C(O)(c3ccccc3)C3CCCC3)CC2)n1
InChIKey: FFERIMSSXPDFOU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 expressed in CHO cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 407.56, ALogP 3.55, HBA 4, HBD 2, PSA 65.46, QED 0.77
Compound (SMILES): Oc1nc2c(c3nc(-c4ccccc4F)cn13)CN(Cc1ccncc1)CC2
InChIKey: BERJRHQIPAWMTI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 2
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 375.41, ALogP 3.19, HBA 6, HBD 1, PSA 66.55, QED 0.6
Compound (SMILES): Fc1ccc(CCN2CCC3(C=Cc4cc(F)ccc4O3)CC2)c(F)c1
InChIKey: HTKIFNUUHOERMF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for displacement of [3H]spiperone to human dopamine D2 (hD2) receptors stably expressed in CHO cells
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 359.39, ALogP 4.59, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12
InChIKey: GWOFUCIGLDBNKM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 372.81, ALogP 3.14, HBA 6, HBD 3, PSA 91.68, QED 0.58
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2nc(-c3ccccc3)cn12)C1CCCC1
InChIKey: MGGUVXIOYHCEOC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]- CGS-21680 from Adenosine A2a receptor in bovine striatal membranes.
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 383.46, ALogP 4.59, HBA 5, HBD 1, PSA 72.18, QED 0.56
Compound (SMILES): Nc1ccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)cc1F
InChIKey: MGYXHBLZZIWHEY-CLOONOSVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 expressed in CHO cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 461.53, ALogP 3.81, HBA 4, HBD 3, PSA 78.59, QED 0.57
Compound (SMILES): CC(C)c1cn2c(NC(=O)C3CCCC3)nc(-c3ccccc3)nc2n1
InChIKey: OFPIEKUICFGVGC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]- CGS-21680 from Adenosine A2a receptor in bovine striatal membranes.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 349.44, ALogP 4.04, HBA 5, HBD 1, PSA 72.18, QED 0.77
Compound (SMILES): O=C(NC1CCN(Cc2ccsc2)CC1)C(O)(c1ccccc1)C1CCCC1
InChIKey: DUJZVZNVMYQVAM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 expressed in CHO cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 398.57, ALogP 3.91, HBA 4, HBD 2, PSA 52.57, QED 0.78
Compound (SMILES): Fc1ccc(CCN2CCC3(CCc4ccc(F)cc4O3)CC2)c(F)c1
InChIKey: RJHAJYOHAGENKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for displacement of [3H]ketanserin to rat 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 361.41, ALogP 4.51, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): N=C(N)NCc1cccc(-c2ccc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)s2)c1.O=C(O)C(F)(F)F
InChIKey: VJKORSBWUAIYSD-LMOVPXPDSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of vitronectin binding to HT-29 cells expressing integrin alphaV-beta5
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 501.59, ALogP 1.56, HBA 6, HBD 6, PSA 174.47, QED 0.18
Compound (SMILES): N=C(N)Nc1cccc(-c2ccc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)s2)c1.O=C(O)C(F)(F)F
InChIKey: QNAZZNDAFAAQKP-NTISSMGPSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of vitronectin binding to HT-29 cells expressing integrin alphaV-beta5
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 487.56, ALogP 1.88, HBA 6, HBD 6, PSA 174.47, QED 0.2
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc(-c3cccc(NC(=N)N)c3)s2)C(=O)O)c(C)c1.O=C(O)C(F)(F)F
InChIKey: KGQCYFLHOPQKND-FERBBOLQSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibrinogen binding to K562 cells expressing integrin alpha5-beta1
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 529.64, ALogP 2.81, HBA 6, HBD 6, PSA 174.47, QED 0.18
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc1)O2
InChIKey: OUOHCCLYSSBSLR-BRKUKBBPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of peroxisome proliferator activated receptor gamma measured by induction of 50% of maximum alkaline phosphatase activity, transfection assay in CV-1 cells
Measurement: EC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 579.69, ALogP 6.82, HBA 6, HBD 3, PSA 105.09, QED 0.18
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)nc1)C(=O)CSCc1ccccc1Cl
InChIKey: NAJZBQCCBCKDIT-IBGZPJMESA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibitory activity against of Caspase-2
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 623.07, ALogP 2.09, HBA 10, HBD 5, PSA 212.95, QED 0.17
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)n1cccc1
InChIKey: TXZQLIIAZDRDKP-GOTSBHOMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 from rat brain synaptosomal preparations by H-Dmt-Tic-OH displacement.
Measurement: Ki = 9.94 nM (pChEMBL 8)
Descriptors: MW 418.49, ALogP 3.63, HBA 4, HBD 2, PSA 82.77, QED 0.66
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(=O)NC(C)(C)C
InChIKey: CMMDLQPRTVGRCP-NWVWQQAFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 from rat brain synaptosomal preparations by H-Dmt-Tic-OH displacement.
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 494.64, ALogP 2.25, HBA 5, HBD 4, PSA 124.76, QED 0.49
Compound (SMILES): O=C(NC1CCN(Cc2cccc(O)c2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: SRNHSTWHMJIPBN-NLFFAJNJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 expressed in CHO cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 444.52, ALogP 3.8, HBA 4, HBD 3, PSA 72.8, QED 0.63
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)CCC[C@@H]1CCO
InChIKey: MXJQBTKRTZFXOM-PMPSAXMXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme isolated from rabbit lung extract.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 394.49, ALogP 0.86, HBA 5, HBD 4, PSA 106.94, QED 0.49
Compound (SMILES): O=C(NC1CCN(Cc2ccncc2)CC1)C(O)(c1ccccc1)C1CCCC1
InChIKey: ODALTOXTLZKACI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 expressed in CHO cells
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 393.53, ALogP 3.24, HBA 4, HBD 2, PSA 65.46, QED 0.79
Compound (SMILES): O=C(NC1CCN(Cc2cccnc2)CC1)C(O)(c1ccccc1)C1CCCC1
InChIKey: SQSAXGWIZUBYJD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 expressed in CHO cells
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 393.53, ALogP 3.24, HBA 4, HBD 2, PSA 65.46, QED 0.79
Compound (SMILES): Nc1ccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)cc1
InChIKey: GLAINAZGDXQPHT-NLFFAJNJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 expressed in CHO cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 443.54, ALogP 3.67, HBA 4, HBD 3, PSA 78.59, QED 0.6
Compound (SMILES): O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: QNBBONUOVHBLSG-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of peroxisome proliferator activated receptor gamma measured by induction of 50% of maximum alkaline phosphatase activity, transfection assay in CV-1 cells
Measurement: EC50 = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 451.52, ALogP 5.6, HBA 4, HBD 2, PSA 75.63, QED 0.31
Compound (SMILES): Fc1ccc(CCN2CCC3(CCc4cccc(F)c4O3)CC2)c(F)c1
InChIKey: GIUIKVQZCWGRMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for displacement of [3H]ketanserin to rat 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 361.41, ALogP 4.51, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CC/C(=C\C(=O)Nc1ccccc1OCCCC(=O)O)c1ccc2c(ccn2C(c2ccc(F)cc2)c2ccc(F)cc2)c1
InChIKey: WLQPPALUSRVBEY-WCWDXBQESA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P24008
Assay: Inhibition of rat steroid 5-alpha-reductase 1
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 594.66, ALogP 8.23, HBA 4, HBD 2, PSA 80.56, QED 0.11
Compound (SMILES): Cc1[nH]c(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: SCFHGNMHMPSWDS-HKBQPEDESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Tested in vitro for inhibiting the 50% binding of Peroxisome proliferator activated receptor alpha
Measurement: Ki < 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 545.64, ALogP 6.35, HBA 5, HBD 3, PSA 104.31, QED 0.16
Compound (SMILES): Cc1cc(-c2ccccc2)nn1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: OBEYMPYDVQYKGH-YTTGMZPUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Tested in vitro for inhibiting the 50% binding of Peroxisome proliferator activated receptor alpha
Measurement: Ki = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 545.64, ALogP 6.28, HBA 6, HBD 2, PSA 93.45, QED 0.18
Compound (SMILES): O=P(O)(O)CNC(Cc1ccc2c(c1)Cc1ccccc1-2)c1nnn[nH]1
InChIKey: GMVORDUXJHSXTM-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 371.34, ALogP 1.78, HBA 5, HBD 4, PSA 124.02, QED 0.38
Compound (SMILES): CCc1ccc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)nc1
InChIKey: LTQRPVFZQDTKGR-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of peroxisome proliferator activated receptor gamma measured by induction of 50% of maximum alkaline phosphatase activity, transfection assay in CV-1 cells
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 494.59, ALogP 5.6, HBA 5, HBD 2, PSA 88.52, QED 0.25
Compound (SMILES): CC1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCC#N
InChIKey: GTXYIOXMYVVGEC-SYGMWZTRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Ki value determined against Sigma opioid receptor type 1 using [(+)-[3H]pentazocine at the Kd concentration 2 nM. 
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 284.4, ALogP 3.22, HBA 3, HBD 1, PSA 47.26, QED 0.87
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)CCC[C@@H]1CC1CC1
InChIKey: VEDUWGNJXRLFHV-SQNIBIBYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme isolated from rabbit lung extract.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 404.53, ALogP 2.28, HBA 4, HBD 3, PSA 86.71, QED 0.58
Compound (SMILES): CC1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CCC#N
InChIKey: DHJAHFWTVDJKOO-SEFLRBGSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Ki value determined against Sigma opioid receptor type 1 using [(+)-[3H]pentazocine at the Kd concentration 2 nM. 
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 270.38, ALogP 2.83, HBA 3, HBD 1, PSA 47.26, QED 0.9
Compound (SMILES): C=CC[C@H]1CCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(=O)O
InChIKey: VFMQDJMQHYADNQ-ULQDDVLXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme isolated from rabbit lung extract.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 390.51, ALogP 2.05, HBA 4, HBD 3, PSA 86.71, QED 0.47
Compound (SMILES): Nc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)c1
InChIKey: YRRVEDQQANFYHX-NLFFAJNJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 expressed in CHO cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 443.54, ALogP 3.67, HBA 4, HBD 3, PSA 78.59, QED 0.6
Compound (SMILES): O=C(CCCN1CCC(S(=O)(=O)c2ccccc2)CC1)c1ccc(F)cc1
InChIKey: PNYKTOLTLVTHTA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for displacement of [3H]ketanserin to rat 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 389.49, ALogP 3.73, HBA 4, HBD 0, PSA 54.45, QED 0.68
Compound (SMILES): Cc1cn2c(NCC3CCCCC3)nc(-c3ccccc3)nc2n1
InChIKey: CPUVAWGVKDVBDZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]- CGS-21680 from Adenosine A2a receptor in bovine striatal membranes.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 321.43, ALogP 4.09, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): O=C(NC1CCN(CC2CCCCCC2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: ANXXZECPSLPAFT-GJZUVCINSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 expressed in CHO cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 448.6, ALogP 4.86, HBA 3, HBD 2, PSA 52.57, QED 0.61
Compound (SMILES): Cc1cn2c(NC3CCCC3)nc(-c3ccccc3)nc2n1
InChIKey: SUVBNOIILHXKCI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]- CGS-21680 from Adenosine A2a receptor in bovine striatal membranes.
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 293.37, ALogP 3.45, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)C1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: INHVEWGDJNLCCN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for displacement of [3H]ketanserin to rat 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 390.45, ALogP 3.32, HBA 4, HBD 0, PSA 61.17, QED 0.79
Compound (SMILES): N#Cc1cccc(S(=O)(=O)C2CCN(CCc3ccc(F)cc3F)CC2)c1
InChIKey: NPJOTTITGQHAPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for displacement of [3H]ketanserin to rat 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 390.46, ALogP 3.32, HBA 4, HBD 0, PSA 61.17, QED 0.79
Compound (SMILES): Cc1ccccc1CN1CCC(NC(=O)C(O)(c2ccccc2)C2CCCC2)CC1
InChIKey: KRCWDAGTDHZOFY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 expressed in CHO cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 406.57, ALogP 4.15, HBA 3, HBD 2, PSA 52.57, QED 0.76
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)C(O)(c1ccccc1)C1CCCC1
InChIKey: CJDXHNZNBXVNIP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 expressed in CHO cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 392.54, ALogP 3.85, HBA 3, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): CC1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CC#N
InChIKey: SJIZBTMQJSTRNH-LNTUIOFPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Ki value determined against Sigma opioid receptor type 2 using [3H]DTG(5 nM) with 1uM dextrallorphan to mask sigma1 binding
Measurement: Ki = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 256.35, ALogP 2.44, HBA 3, HBD 1, PSA 47.26, QED 0.79
Compound (SMILES): c1ccc(CCN2CCC3(CCc4ccccc4O3)CC2)cc1
InChIKey: HAULFEWWRJNEKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for displacement of [3H]ketanserin to rat 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 307.44, ALogP 4.09, HBA 2, HBD 0, PSA 12.47, QED 0.85
Compound (SMILES): O=S1(=O)c2ccccc2CCC12CCN(CCc1ccc(F)cc1F)CC2
InChIKey: MWKPULBVVRSUJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for displacement of [3H]ketanserin to rat 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 391.48, ALogP 3.76, HBA 3, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): O=C1NCCN1CCN1CCC(S(=O)(=O)c2ccccc2)CC1
InChIKey: CCFCIFUXOWLDJD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for displacement of [3H]spiperone to human dopamine D2 (hD2) receptors stably expressed in CHO cells
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 337.44, ALogP 0.95, HBA 4, HBD 1, PSA 69.72, QED 0.87
Compound (SMILES): NC(=O)c1cccc(S(=O)(=O)C2CCN(CCc3ccc(F)cc3F)CC2)c1
InChIKey: YPIODQRZHCEAGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for displacement of [3H]mesulergine to human 5-hydroxytryptamine 2C receptor stably expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 408.47, ALogP 2.54, HBA 4, HBD 1, PSA 80.47, QED 0.8
Compound (SMILES): NCc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)c1
InChIKey: PQLJILRFRUEHRW-GJZUVCINSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 expressed in CHO cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 457.57, ALogP 3.55, HBA 4, HBD 3, PSA 78.59, QED 0.59
Compound (SMILES): O=S(=O)(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: XFTLHKDSWBEMSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for displacement of [3H]mesulergine to human 5-hydroxytryptamine 2C receptor stably expressed in CHO cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 329.47, ALogP 3.17, HBA 3, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): Cc1cccc(CN2CCC(NC(=O)C(O)(c3ccccc3)C3CCCC3)CC2)c1
InChIKey: NQWKKVJOEVKIHT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 expressed in CHO cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 406.57, ALogP 4.15, HBA 3, HBD 2, PSA 52.57, QED 0.76
Compound (SMILES): CC(=O)NCc1cc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)ccc1S(N)(=O)=O
InChIKey: GTYHRYBZFSGLDS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 472.88, ALogP 3.5, HBA 5, HBD 2, PSA 107.08, QED 0.59
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)NC(C)(C)C)N(C)C
InChIKey: PRLDSOUJDJOOFI-ZEQRLZLVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 from rat brain synaptosomal preparations by H-Dmt-Tic-OH displacement.
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 451.61, ALogP 3.35, HBA 4, HBD 2, PSA 72.88, QED 0.73
Compound (SMILES): O=S(=O)(c1ccccc1)C1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: DZNPKDVRRVUXBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for displacement of [3H]ketanserin to rat 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 365.45, ALogP 3.45, HBA 3, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NC(C)(C)C
InChIKey: ASKBYBNQNYTQNX-VXKWHMMOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 from rat brain synaptosomal preparations by H-Dmt-Tic-OH displacement.
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 423.56, ALogP 2.75, HBA 4, HBD 3, PSA 95.66, QED 0.7
Compound (SMILES): COc1ccc2c(c1)CCC1(CCN(CCc3ccc(F)cc3F)CC1)O2
InChIKey: ORRBREIXBAIZTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for displacement of [3H]ketanserin to rat 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 373.44, ALogP 4.38, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): NC(=O)c1ccc(S(=O)(=O)C2CCN(CCc3ccc(F)cc3F)CC2)cc1
InChIKey: BYFGXTUYWNOQIF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for displacement of [3H]ketanserin to rat 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 408.47, ALogP 2.54, HBA 4, HBD 1, PSA 80.47, QED 0.8
Compound (SMILES): Cc1oc(-c2ccc(F)cc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: QTRNCEZOJHHDGS-HKBQPEDESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Tested in vitro for inhibiting the 50% binding of Peroxisome proliferator activated receptor alpha
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 564.61, ALogP 6.75, HBA 6, HBD 2, PSA 101.66, QED 0.16
Compound (SMILES): CN(CCOc1ccc(CC(Nc2cccc3c2C(=O)c2ccccc2C3=O)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: NGWWWQAVVIAEKL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of peroxisome proliferator activated receptor gamma measured by induction of 50% of maximum alkaline phosphatase activity, transfection assay in CV-1 cells
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 561.59, ALogP 5.23, HBA 8, HBD 2, PSA 121.97, QED 0.23
Compound (SMILES): C#CCCCN1CC[C@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: QLVSIRINICYAHG-FPCQFERPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Ki value determined against Sigma opioid receptor type 2 using [3H]DTG(5 nM) with 1uM dextrallorphan to mask sigma1 binding
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 283.42, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.68
Compound (SMILES): C#CCCN1CC[C@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: ZGMIZUFIKMQITG-SYGMWZTRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Ki value determined against Sigma opioid receptor type 2 using [3H]DTG(5 nM) with 1uM dextrallorphan to mask sigma1 binding
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 269.39, ALogP 2.94, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)O)CCCC1
InChIKey: AJKIPGQALXLXDC-HOTGVXAUSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Evaluation of in vitro inhibitory activity against Neutral endopeptidase
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 410.51, ALogP 2.32, HBA 4, HBD 4, PSA 95.5, QED 0.49
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)c(CNC(C)=O)c2)cc1
InChIKey: ALZXNELXAYKYOC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 468.46, ALogP 2.85, HBA 6, HBD 2, PSA 116.31, QED 0.58
Compound (SMILES): CC(C)[C@@H](C(=O)O)N1CCCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C1=O
InChIKey: STLFIQDZVTXJSB-ULQDDVLXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme isolated from rabbit lung extract.
Measurement: IC50 = 907 nM (pChEMBL 6.039999961853027)
Descriptors: MW 392.52, ALogP 2.13, HBA 4, HBD 3, PSA 86.71, QED 0.62
Compound (SMILES): COC(=O)[C@H](C)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: GPPNBBJPBBWGSB-SSKFGXFMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 from rat brain synaptosomal preparations by H-Dmt-Tic-OH displacement.
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 453.54, ALogP 1.51, HBA 6, HBD 3, PSA 121.96, QED 0.57
Compound (SMILES): Cc1ccc(-c2cn3c(O)nc4c(c3n2)CN(Cc2ccccc2)CC4)cc1
InChIKey: CFHGKTQPFHVLQX-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 2
Measurement: EC50 = 1179 nM (pChEMBL 5.929999828338623)
Descriptors: MW 370.46, ALogP 3.97, HBA 5, HBD 1, PSA 53.66, QED 0.59
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2cccc(OCc3ccccc3)c2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: WYMUJTLGYROLMV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: The compound was tested functionally in vitro for inducing 50% of the maximum alkaline phosphatase activity (Transactivation) against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 641.72, ALogP 7.26, HBA 8, HBD 2, PSA 114.13, QED 0.11
Compound (SMILES): COc1ccc(-c2cn3c(O)nc4c(c3n2)CN(Cc2ccccc2)CC4)cc1
InChIKey: BSEOVPIAKAXQST-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 2
Measurement: EC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 386.45, ALogP 3.67, HBA 6, HBD 1, PSA 62.89, QED 0.58
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCOCC1
InChIKey: ROZJFWBHYHIGMW-HOTGVXAUSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Evaluation of in vitro inhibitory activity against Neutral endopeptidase
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 424.52, ALogP 1.12, HBA 6, HBD 5, PSA 124.96, QED 0.4
Compound (SMILES): O=P(O)(O)CNC(Cc1ccc2c(c1)oc1ccccc12)c1nnn[nH]1
InChIKey: HYXPDXHZGJELSV-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 373.31, ALogP 2.11, HBA 6, HBD 4, PSA 137.16, QED 0.38