lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PPRRVNBFLHYEOF-GSDHBNRESA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Evaluation of in vitro inhibitory activity against Neutral endopeptidase
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 520.65, ALogP 3.85, HBA 5, HBD 5, PSA 115.73, QED 0.25
Compound (SMILES): O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)C1(NC(=O)C2(S)CCCC2)CCCC1
InChIKey: GFJNZHJXBMHSFR-INIZCTEOSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Evaluation of in vitro inhibitory activity against Neutral endopeptidase
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 420.53, ALogP 2.18, HBA 5, HBD 5, PSA 115.73, QED 0.43
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)CCCC1
InChIKey: PCDCZPAQESZGLI-IRXDYDNUSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Evaluation of in vitro inhibitory activity against Neutral endopeptidase
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 406.55, ALogP 2.57, HBA 4, HBD 4, PSA 95.5, QED 0.47
Compound (SMILES): Oc1nc2c(c3nc(-c4cc(F)ccc4F)cn13)CN(Cc1ccccc1)CC2
InChIKey: IJEIUAOJSNXXSC-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 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 392.41, ALogP 3.94, HBA 5, HBD 1, PSA 53.66, QED 0.57
Compound (SMILES): Oc1nc2c(c3nc(-c4ccc(F)cc4F)cn13)CN(Cc1ccccc1)CC2
InChIKey: GDDQCBXGUOULOB-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 392.41, ALogP 3.94, HBA 5, HBD 1, PSA 53.66, QED 0.57
Compound (SMILES): COc1ccc(-c2nc(CCOc3ccc(C[C@H](Nc4ccccc4C(=O)c4ccccc4)C(=O)O)cc3)c(C)o2)cc1
InChIKey: DOQLVUGDHRFJIU-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 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 576.65, ALogP 6.62, HBA 7, HBD 2, PSA 110.89, QED 0.15
Compound (SMILES): Cc1oc(N2CCCCC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: DERIKKLVDUCMKL-PMERELPUSA-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 553.66, ALogP 5.93, HBA 7, HBD 2, PSA 104.9, QED 0.21
Compound (SMILES): COCCNc1nc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)c(C)s1
InChIKey: SYDFMPOVAVBYLE-NDEPHWFRSA-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 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 559.69, ALogP 5.47, HBA 8, HBD 3, PSA 109.78, QED 0.13
Compound (SMILES): COc1cccc(-c2cn3c(O)nc4c(c3n2)CN(Cc2ccccc2)CC4)c1
InChIKey: SFMBSTDZGRMBDU-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 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 386.45, ALogP 3.67, HBA 6, HBD 1, PSA 62.89, QED 0.58
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)N1CCCCC1
InChIKey: QMMIRGCJXAXRAM-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 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 436.55, ALogP 3.44, HBA 4, HBD 2, PSA 81.08, QED 0.75
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)CCC[C@@H]1C1CCCC1
InChIKey: HRDDJICDQHWWMF-OTWHNJEPSA-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 418.56, ALogP 2.67, HBA 4, HBD 3, PSA 86.71, QED 0.59
Compound (SMILES): O=C(O)[C@H](Cc1ccc2c(c1)oc1ccccc12)NCP(=O)(O)O
InChIKey: CRUVAUSVWLATAE-ZDUSSCGKSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 349.28, ALogP 2.31, HBA 4, HBD 4, PSA 120, QED 0.5
Compound (SMILES): Cc1cc(CN2CCC(NC(=O)C(O)(c3ccccc3)C3CCCC3)CC2)cs1
InChIKey: HEPQZYCRJHNVCR-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 412.6, ALogP 4.22, HBA 4, HBD 2, PSA 52.57, QED 0.75
Compound (SMILES): Cc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)n1
InChIKey: HRBJAGYSTCJZLI-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 443.54, ALogP 3.79, HBA 4, HBD 2, PSA 65.46, QED 0.71
Compound (SMILES): Oc1cccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: TUOKYEFCFKERJK-UHFFFAOYSA-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 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 430.59, ALogP 4.75, HBA 4, HBD 1, PSA 35.94, QED 0.5
Compound (SMILES): Oc1ccccc1CCCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: GGOYWROJGGULMW-UHFFFAOYSA-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 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 466.57, ALogP 5.03, HBA 4, HBD 1, PSA 35.94, QED 0.45
Compound (SMILES): Oc1ccccc1CCCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: PAAMYZUEZPKVNY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition of [3H]-labeled dopamine (DA) in rat.
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 430.59, ALogP 4.75, HBA 4, HBD 1, PSA 35.94, QED 0.5
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)CCCC1
InChIKey: HBEAZNZXLOCVEL-ROUUACIJSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Evaluation of in vitro inhibitory activity against Neutral endopeptidase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 447.56, ALogP 2.37, HBA 5, HBD 6, PSA 131.52, QED 0.35
Compound (SMILES): C[C@@H](C(=O)O)N1CCCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C1=O
InChIKey: JJPMZCAQULXUTE-QEJZJMRPSA-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 364.47, ALogP 1.5, HBA 4, HBD 3, PSA 86.71, QED 0.67
Compound (SMILES): O=C(NC1CCN(Cc2ccoc2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: ZGVVXALTCVXMNS-XXBNENTESA-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 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 418.48, ALogP 3.68, HBA 4, HBD 2, PSA 65.71, QED 0.75
Compound (SMILES): CC(=O)NCc1cc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)ccc1S(N)(=O)=O
InChIKey: DYOGJSCHXUCRIS-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 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 452.46, ALogP 3.15, HBA 5, HBD 2, PSA 107.08, QED 0.62
Compound (SMILES): COc1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: KUUFDDVDVNEHHS-UHFFFAOYSA-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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 444.62, ALogP 5.05, HBA 4, HBD 0, PSA 24.94, QED 0.41
Compound (SMILES): NC(=O)N(O)C1CCc2cc(OCc3ccccc3)ccc21
InChIKey: IBMSXHGYLKLCAR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against rat 5-lipoxygenase by using continuous oxygen consumption assay.
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 298.34, ALogP 3.02, HBA 3, HBD 2, PSA 75.79, QED 0.67
Compound (SMILES): O=C(NC1CCN(Cc2cccc(F)c2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: HYOWZAANPMTHNJ-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 446.51, ALogP 4.23, HBA 3, HBD 2, PSA 52.57, QED 0.7
Compound (SMILES): CC(C)CCCC(N[C@@H](Cc1ccc2c(c1)oc1ccccc12)C(=O)O)P(=O)(O)O
InChIKey: YKDCMMCHDYEGSQ-YMXDCFFPSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 433.44, ALogP 4.5, HBA 4, HBD 4, PSA 120, QED 0.35
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)nc1)C(=O)CSc1ccccc1Cl
InChIKey: URMGPEOQLIISAB-IBGZPJMESA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibitory activity against of Caspase-2
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 608.05, ALogP 2.55, HBA 9, HBD 5, PSA 200.06, QED 0.18
Compound (SMILES): C=CCN1CCc2nc(O)n3cc(-c4ccccc4F)nc3c2C1
InChIKey: BQMRSJAKTBDNHB-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 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 324.36, ALogP 2.79, HBA 5, HBD 1, PSA 53.66, QED 0.75
Compound (SMILES): CCCOC(=O)c1ccccc1NC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: XIWMIXZBGBMMEE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: in vitro agonist activity against peroxisome proliferator activated receptor-gamma (PPAR-gamma), using alkaline phosphatase activity transactivator assay
Measurement: EC50 = 0.302 nM (pChEMBL 9.520000457763672)
Descriptors: MW 528.61, ALogP 5.95, HBA 7, HBD 2, PSA 110.89, QED 0.21
Compound (SMILES): COc1ccc(CCCN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: LQDLOQGQCCVLQR-UHFFFAOYSA-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 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 480.6, ALogP 5.33, HBA 4, HBD 0, PSA 24.94, QED 0.37
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccncc2)C(=O)O)cc1
InChIKey: PDJBKTJBLWHPMV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: in vitro agonist activity against peroxisome proliferator activated receptor-gamma (PPAR-gamma), using alkaline phosphatase activity transactivator assay
Measurement: EC50 = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 547.61, ALogP 6.01, HBA 7, HBD 2, PSA 114.55, QED 0.18
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)c2cccnc2)C(=O)O)cc1
InChIKey: GJDHFKPKXFOMGL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: in vitro agonist activity against peroxisome proliferator activated receptor-gamma (PPAR-gamma), using alkaline phosphatase activity transactivator assay
Measurement: EC50 = 1.479 nM (pChEMBL 8.829999923706055)
Descriptors: MW 547.61, ALogP 6.01, HBA 7, HBD 2, PSA 114.55, QED 0.18
Compound (SMILES): NC(=O)N(O)C1COc2cc(OCc3ccccc3)ccc21
InChIKey: FYAQEFBDKOWIIL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against rat 5-lipoxygenase by using continuous oxygen consumption assay.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 300.31, ALogP 2.47, HBA 4, HBD 2, PSA 85.02, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)c(CO)c2)cc1
InChIKey: MVZNVBXATDCMMJ-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 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 427.4, ALogP 2.71, HBA 6, HBD 2, PSA 107.44, QED 0.65
Compound (SMILES): O=C(NC1CCN(Cc2cccc(CO)c2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: DOPPWUHKJURUAH-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 458.55, ALogP 3.58, HBA 4, HBD 3, PSA 72.8, QED 0.59
Compound (SMILES): O=C(NC1CCN(CC2CCCCC2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: OBBYKKSLZDOMNB-BWKNWUBXSA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 434.57, ALogP 4.47, HBA 3, HBD 2, PSA 52.57, QED 0.69
Compound (SMILES): c1ccc2c(c1)CCCC2C1=NCCN1
InChIKey: BYJAVTDNIXVSPW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 200.28, ALogP 2.11, HBA 2, HBD 1, PSA 24.39, QED 0.74
Compound (SMILES): Oc1nc2c(c3nc(-c4cccc(F)c4)cn13)CN(Cc1ccccc1)CC2
InChIKey: PCILNHKPPMAMLQ-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 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 374.42, ALogP 3.8, HBA 5, HBD 1, PSA 53.66, QED 0.59
Compound (SMILES): CCOC(=O)c1ccccc1NC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: GHASVYGEVWTTBC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: in vitro agonist activity against peroxisome proliferator activated receptor-gamma (PPAR-gamma), using alkaline phosphatase activity transactivator assay
Measurement: EC50 = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 514.58, ALogP 5.56, HBA 7, HBD 2, PSA 110.89, QED 0.24
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2cccs2)C(=O)O)CCCC1
InChIKey: TWCQSDVJQDHIPZ-KBPBESRZSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Evaluation of in vitro inhibitory activity against Neutral endopeptidase
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 398.55, ALogP 2.24, HBA 5, HBD 4, PSA 95.5, QED 0.51
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2cccnc2)C(=O)O)CCCC1
InChIKey: NPTXABBKQSUWRO-GJZGRUSLSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Evaluation of in vitro inhibitory activity against Neutral endopeptidase
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 393.51, ALogP 1.58, HBA 5, HBD 4, PSA 108.39, QED 0.5
Compound (SMILES): CC(c1ccccc1Cl)N1CCC(n2c(O)nc3ccccc32)CC1
InChIKey: ICPHYGRATJRGHH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity in CHO cells stably expressing cloned human Opioid receptor mu 1 by displacing diprenorphine
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 355.87, ALogP 4.79, HBA 4, HBD 1, PSA 41.29, QED 0.73
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCCC1
InChIKey: FMUTWHMNPWFQOH-IRXDYDNUSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Evaluation of in vitro inhibitory activity against Neutral endopeptidase
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 422.55, ALogP 2.28, HBA 5, HBD 5, PSA 115.73, QED 0.41
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CC2CCC1C2
InChIKey: DLLWEEYOIQTAHB-PIUDKDNESA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Evaluation of in vitro inhibitory activity against Neutral endopeptidase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 434.56, ALogP 2.13, HBA 5, HBD 5, PSA 115.73, QED 0.4
Compound (SMILES): C[C@H](CN1CCN(c2ncccn2)CC1)NC(=O)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: VZUHPBSTYDQEJX-XDIMERGTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory activity against rat limbic tissue Dopamine receptor D2
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 383.54, ALogP 2.32, HBA 5, HBD 1, PSA 61.36, QED 0.85
Compound (SMILES): Cc1cn2c(NC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)nc(-c3ccccc3)nc2n1
InChIKey: NFKOJNZWQBLXTJ-JUULQMJNSA-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 359.48, ALogP 4.48, HBA 5, HBD 1, PSA 55.11, QED 0.75
Compound (SMILES): Cc1cn2c(NCc3ccccc3)nc(-c3ccccc3)nc2n1
InChIKey: YDAFKIGFYZEORE-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 315.38, ALogP 3.71, HBA 5, HBD 1, PSA 55.11, QED 0.62
Compound (SMILES): Cc1nc(-c2ccccc2)nn1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: FFKFJDGBNMVJFG-PMERELPUSA-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 546.63, ALogP 5.67, HBA 7, HBD 2, PSA 106.34, QED 0.19
Compound (SMILES): Cc1cc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)nn1-c1ccccc1
InChIKey: FNFHQRHNEJEITQ-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 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 545.64, ALogP 6.14, HBA 6, HBD 2, PSA 93.45, QED 0.18
Compound (SMILES): Cn1cc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: SPHKLMUBLYSWHJ-PMERELPUSA-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 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 545.64, ALogP 6.05, HBA 6, HBD 2, PSA 93.45, QED 0.19
Compound (SMILES): Cc1cn2c(NC(=O)C3CCCC3)nc(-c3ccccc3)nc2n1
InChIKey: BSNJZTLENAKNNX-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 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 321.38, ALogP 3.23, HBA 5, HBD 1, PSA 72.18, QED 0.8
Compound (SMILES): O=C1c2ccccc2-c2ccc(CC(NCP(=O)(O)O)c3nnn[nH]3)cc21
InChIKey: ZGCLNQCOLIEETJ-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 385.32, ALogP 1.42, HBA 6, HBD 4, PSA 141.09, QED 0.37
Compound (SMILES): Fc1ccc(CCN2CCC3(CCc4c(F)cccc4O3)CC2)c(F)c1
InChIKey: PCWXMSHXEKJUAY-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 nM (pChEMBL 8.399999618530273)
Descriptors: MW 361.41, ALogP 4.51, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): Cn1c2ccccc2c2ccc(CC(NCP(=O)(O)O)c3nnn[nH]3)cc21
InChIKey: CVLPLAHWGXBTKP-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 386.35, ALogP 1.85, HBA 6, HBD 4, PSA 128.95, QED 0.37
Compound (SMILES): Cc1sc(-c2ccncc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: NVBXTHUTCDVFTA-PMERELPUSA-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 563.68, ALogP 6.47, HBA 7, HBD 2, PSA 101.41, QED 0.17
Compound (SMILES): Cc1ncsc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: RLEAWABYZLHNEG-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 486.59, ALogP 5.41, HBA 6, HBD 2, PSA 88.52, QED 0.28
Compound (SMILES): O=S(=O)(c1ccccc1)C1CCN(CCCc2ccccc2)CC1
InChIKey: PZLOABUPAFZHAF-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 343.49, ALogP 3.56, HBA 3, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): O=S(=O)(c1ccccc1)C1CCN(Cc2ccccc2)CC1
InChIKey: VHVBJIUGIKWGKJ-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 315.44, ALogP 3.12, HBA 3, HBD 0, PSA 37.38, QED 0.87
Compound (SMILES): Fc1ccc(CCN2CCC3(CCc4ccccc4C3)CC2)c(F)c1
InChIKey: MXXYXEAKIQRROV-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 341.44, ALogP 4.78, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): Cc1cc(-c2nc(CCOc3ccc(C[C@H](Nc4ccccc4C(=O)c4ccccc4)C(=O)O)cc3)c(C)s2)no1
InChIKey: SHPPAHWNAZVTRS-LJAQVGFWSA-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 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 567.67, ALogP 6.38, HBA 8, HBD 2, PSA 114.55, QED 0.17
Compound (SMILES): N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: KAFHLONDOVSENM-HNNXBMFYSA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 271.32, ALogP 2.22, HBA 3, HBD 2, PSA 72.55, QED 0.84
Compound (SMILES): Oc1nc2c(c3nc(-c4ccccc4F)cn13)CN(Cc1cccnc1)CC2
InChIKey: VKWYSXDERHIYKE-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 = 101 nM (pChEMBL 7)
Descriptors: MW 375.41, ALogP 3.19, HBA 6, HBD 1, PSA 66.55, QED 0.6
Compound (SMILES): COc1ccc(C(=O)N2CCc3nc(O)n4cc(-c5ccccc5F)nc4c3C2)cc1
InChIKey: QCGAQTREEQRIAM-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 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 418.43, ALogP 3.45, HBA 6, HBD 1, PSA 79.96, QED 0.55
Compound (SMILES): Cc1ccc(-c2nc(CCOc3ccc(C[C@H](Nc4ccccc4C(=O)c4ccccc4)C(=O)O)cc3)c(C)o2)s1
InChIKey: GJMBGBJEWHGMAR-LJAQVGFWSA-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 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 566.68, ALogP 6.98, HBA 7, HBD 2, PSA 101.66, QED 0.16
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCc2nc(O)n3cc(-c4ccccc4F)nc3c2C1
InChIKey: VZDMQRXAVMHRKZ-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 406.39, ALogP 3.58, HBA 5, HBD 1, PSA 70.73, QED 0.55
Compound (SMILES): CC(/C=C(\O)c1ccccc1)=N\[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(N)=O
InChIKey: HOCMHFZFRLRZTA-QKACEWNVSA-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 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 414.51, ALogP 4.72, HBA 4, HBD 2, PSA 84.91, QED 0.39
Compound (SMILES): NC(=O)N(O)C1CCCc2cc(OCc3ccccc3)ccc21
InChIKey: HGXVXGSOOPCMHM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against rat 5-lipoxygenase by using continuous oxygen consumption assay.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 312.37, ALogP 3.41, HBA 3, HBD 2, PSA 75.79, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)N2CCc3nc(O)n4cc(-c5ccccc5F)nc4c3C2)cc1
InChIKey: DVLSPCACOOOPDP-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 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 402.43, ALogP 3.75, HBA 5, HBD 1, PSA 70.73, QED 0.55
Compound (SMILES): Cc1ccccc1C(=O)N1CCc2nc(O)n3cc(-c4ccccc4F)nc3c2C1
InChIKey: WOARKEXQNGOBIE-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 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 402.43, ALogP 3.75, HBA 5, HBD 1, PSA 70.73, QED 0.55
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2cccs2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: PROJDFWONHZCDF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: in vitro agonist activity against peroxisome proliferator activated receptor-gamma (PPAR-gamma), using alkaline phosphatase activity transactivator assay
Measurement: EC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 541.63, ALogP 5.74, HBA 8, HBD 2, PSA 104.9, QED 0.19
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2C(=O)C2CCCCCC2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: LGYLPQDCGVFKFX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: in vitro agonist activity against peroxisome proliferator activated receptor-gamma (PPAR-gamma), using alkaline phosphatase activity transactivator assay
Measurement: EC50 = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 555.68, ALogP 6.6, HBA 7, HBD 2, PSA 104.9, QED 0.15
Compound (SMILES): CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)[C@H]2CC[C@H](F)C2)CC1
InChIKey: MXMXMYWNGBMDEJ-HFMPRLQTSA-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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 402.55, ALogP 3.95, HBA 3, HBD 2, PSA 52.57, QED 0.68
Compound (SMILES): Fc1ccc2c(c1)CCC1(CCN(C3CCc4ccccc4C3)CC1)O2
InChIKey: QFHXIJAGZCPYPV-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 351.46, ALogP 4.54, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)/N=C(C)/C=C(\O)c1ccccc1
InChIKey: IGPDZIOVBHZZNO-QDWOTNPQSA-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 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 429.52, ALogP 5.41, HBA 5, HBD 1, PSA 68.12, QED 0.28
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCc2nc(O)n3cc(-c4ccccc4F)nc3c2C1
InChIKey: UPWDXNIJQRMIJY-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 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 424.38, ALogP 3.72, HBA 5, HBD 1, PSA 70.73, QED 0.53
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccsc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: MTJGDVOVFAJDIN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: in vitro agonist activity against peroxisome proliferator activated receptor-gamma (PPAR-gamma), using alkaline phosphatase activity transactivator assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 541.63, ALogP 5.74, HBA 8, HBD 2, PSA 104.9, QED 0.19
Compound (SMILES): O=C(O)[C@H](Cc1ccc(OCc2ccccc2)cc1)/N=C1\CCCC\C1=C(\O)c1ccccc1
InChIKey: JLWWXYDVCIDOCP-ONNODYOZSA-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 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 455.55, ALogP 6.25, HBA 4, HBD 2, PSA 79.12, QED 0.39
Compound (SMILES): CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: KYYKFSMOYWOWFU-YKSBVNFPSA-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 420.54, ALogP 4.25, HBA 3, HBD 2, PSA 52.57, QED 0.65
Compound (SMILES): N#Cc1ccc(S(=O)(=O)C2CCN(CCc3ccc(F)cc3F)CC2)cc1
InChIKey: DQDFRZYUWQHTEY-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 390.46, ALogP 3.32, HBA 4, HBD 0, PSA 61.17, QED 0.79
Compound (SMILES): OC(CCc1ccccc1)CN1CCC2(CCc3cc(F)ccc3O2)CC1
InChIKey: JPTJNKGXZCFAFQ-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 369.48, ALogP 3.98, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): Oc1cccc(CCCN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIKey: BNHLGYATHDKYII-UHFFFAOYSA-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 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 466.57, ALogP 5.03, HBA 4, HBD 1, PSA 35.94, QED 0.45
Compound (SMILES): COc1ccc2c(c1)CCC1(CCN(CCCC(=O)c3ccc(F)cc3)CC1)O2
InChIKey: FPWBHZULGMGZGF-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 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 397.49, ALogP 4.66, HBA 4, HBD 0, PSA 38.77, QED 0.66
Compound (SMILES): Cc1sc(N2CCOCC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: FFERMKNXYPVHFT-LJAQVGFWSA-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 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 571.7, ALogP 5.25, HBA 8, HBD 2, PSA 100.99, QED 0.22
Compound (SMILES): COCn1c(-c2ccccc2)nc(C)c1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: JFWURBLHPIGIDQ-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 < 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 589.69, ALogP 6.42, HBA 7, HBD 2, PSA 102.68, QED 0.14
Compound (SMILES): Cc1oc(-c2ccncc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: YPRHASHUZKRPOO-PMERELPUSA-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 547.61, ALogP 6.01, HBA 7, HBD 2, PSA 114.55, QED 0.18
Compound (SMILES): NC(Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(N=C=S)cc1)C(=O)O
InChIKey: YFKGJTUEXCPANI-GSSGUZCNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding assay evaluated using DAMGO radioligand in CHO cells transfected with rat Opioid receptor mu 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 691.81, ALogP 3.49, HBA 8, HBD 5, PSA 174.42, QED 0.1
Compound (SMILES): NC(Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccc(N=C=S)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: IOWORNRQRWYCPX-GSSGUZCNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding assay evaluated using DAMGO radioligand in CHO cells transfected with rat Opioid receptor mu 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 691.81, ALogP 3.49, HBA 8, HBD 5, PSA 174.42, QED 0.1
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccc(C(F)(F)F)cc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: BMHJHGDSUXWNST-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: in vitro agonist activity against peroxisome proliferator activated receptor-gamma (PPAR-gamma), using alkaline phosphatase activity transactivator assay
Measurement: EC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 603.6, ALogP 6.7, HBA 7, HBD 2, PSA 104.9, QED 0.15
Compound (SMILES): COc1cccc(C(=O)c2ccccc2NC(Cc2ccc(OCCN(C)c3nc4ccccc4o3)cc2)C(=O)O)c1
InChIKey: IDIPCRWZDQMWNQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: in vitro agonist activity against peroxisome proliferator activated receptor-gamma (PPAR-gamma), using alkaline phosphatase activity transactivator assay
Measurement: EC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 565.63, ALogP 5.69, HBA 8, HBD 2, PSA 114.13, QED 0.17
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2cccc3ccccc23)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: XKFGSRFZGHVKHK-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 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 585.66, ALogP 6.84, HBA 7, HBD 2, PSA 104.9, QED 0.15
Compound (SMILES): Oc1ccc(CCCN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: KEPMHFZSPIKKQX-UHFFFAOYSA-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 = 72.2 nM (pChEMBL 7.139999866485596)
Descriptors: MW 466.57, ALogP 5.03, HBA 4, HBD 1, PSA 35.94, QED 0.45
Compound (SMILES): Oc1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RJIJZYPZGVMUQS-UHFFFAOYSA-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 = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 430.59, ALogP 4.75, HBA 4, HBD 1, PSA 35.94, QED 0.5
Compound (SMILES): Cc1sc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: LGUXIPVCUYLVPH-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 562.69, ALogP 7.08, HBA 6, HBD 2, PSA 88.52, QED 0.16
Compound (SMILES): O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCOc2ccc(Br)cc2)cc1)C(=O)O
InChIKey: HRFLBDUMTMBRKG-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 560.44, ALogP 6.25, HBA 5, HBD 2, PSA 84.86, QED 0.16
Compound (SMILES): Oc1cccc(/C=C/CN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: FTYZLCRFCPEXDW-CSKARUKUSA-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 428.58, ALogP 4.83, HBA 4, HBD 1, PSA 35.94, QED 0.53
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccc(CO)cc2)C(=O)O)cc1
InChIKey: WVGWSUASRKELLX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: in vitro agonist activity against peroxisome proliferator activated receptor-gamma (PPAR-gamma), using alkaline phosphatase activity transactivator assay
Measurement: EC50 = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 576.65, ALogP 6.1, HBA 7, HBD 3, PSA 121.89, QED 0.14
Compound (SMILES): CSc1nc(NC(Cc2ccc(OCCN(C)c3nc4ccccc4o3)cc2)C(=O)O)c(C(=O)c2ccccc2)s1
InChIKey: SJCMFFSBQPFMEF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: in vitro agonist activity against peroxisome proliferator activated receptor-gamma (PPAR-gamma), using alkaline phosphatase activity transactivator assay
Measurement: EC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 588.71, ALogP 5.86, HBA 10, HBD 2, PSA 117.79, QED 0.13
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: ZZLLEVLMZDJINU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: in vitro agonist activity against peroxisome proliferator activated receptor-gamma (PPAR-gamma), using alkaline phosphatase activity transactivator assay
Measurement: EC50 = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 535.6, ALogP 5.68, HBA 7, HBD 2, PSA 104.9, QED 0.2
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)C1)c1ccc(F)cc1
InChIKey: BETHXCLHMRGYBW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned dopamine D3 receptor by radioligand binding assay
Measurement: Ki = 1069 nM (pChEMBL 5.96999979019165)
Descriptors: MW 361.84, ALogP 4.04, HBA 3, HBD 1, PSA 40.54, QED 0.79
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccc(Cl)cc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: MKSKXWLYJAKFCK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: in vitro agonist activity against peroxisome proliferator activated receptor-gamma (PPAR-gamma), using alkaline phosphatase activity transactivator assay
Measurement: EC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 570.05, ALogP 6.34, HBA 7, HBD 2, PSA 104.9, QED 0.17
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2ccccc2CCCCCC[C@@H]1CS
InChIKey: KGOLFZSTQPOJBW-CVEARBPZSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory concentration required to inhibit thermolysin (TLN)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.47, ALogP 2.85, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): Oc1ccc(/C=C/CN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: PLFIENBMRIJZNH-OWOJBTEDSA-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 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 464.56, ALogP 5.11, HBA 4, HBD 1, PSA 35.94, QED 0.48
Compound (SMILES): O=C1N[C@@H](C(=O)O)Cc2ccccc2CCCCCCC[C@@H]1CS
InChIKey: VJXGETICKRSWGC-IAGOWNOFSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory concentration required to inhibit thermolysin
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 349.5, ALogP 3.24, HBA 3, HBD 3, PSA 66.4, QED 0.72
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)OC(C)C)C(=O)O)cc1
InChIKey: KLDMJDLANANFFR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: in vitro agonist activity against peroxisome proliferator activated receptor-gamma (PPAR-gamma), using alkaline phosphatase activity transactivator assay
Measurement: EC50 = 0.5754 nM (pChEMBL 9.239999771118164)
Descriptors: MW 528.61, ALogP 5.94, HBA 7, HBD 2, PSA 110.89, QED 0.22
Compound (SMILES): CCCC[C@H](OP(=O)(O)CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1
InChIKey: YZBOMOUHKKEBDP-AWCRTANDSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibition of bovine cathepsin D.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 590.77, ALogP 6.77, HBA 6, HBD 3, PSA 108.75, QED 0.13
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)COC)C[C@@H]2C(=O)NO)cc1
InChIKey: BGWGORXFGYPUAF-SWLSCSKDSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.47, ALogP -0.12, HBA 7, HBD 3, PSA 134.27, QED 0.38
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCCS3(=O)=O)C[C@@H]2C(=O)NO)cc1
InChIKey: IWJCPVCPLCTWHT-XJKSGUPXSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 447.54, ALogP 0.15, HBA 7, HBD 2, PSA 133.32, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](N3CCCS3(=O)=O)C[C@@H]2C(=O)NO)cc1
InChIKey: WIWASQOQNPNFMY-SMDDNHRTSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 419.48, ALogP -0.63, HBA 7, HBD 2, PSA 133.32, QED 0.48
Compound (SMILES): C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccc(OCc3ccccc3[N+](=O)[O-])cc2)C1=O
InChIKey: UGIVRDOCHMXQLW-SZNDQCEHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Affinity for Matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 413.43, ALogP 2.56, HBA 6, HBD 2, PSA 122.01, QED 0.41
Compound (SMILES): C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccc(Oc3ccccc3)cc2)C1=O
InChIKey: ADBJQPXZUYOOEQ-VLIAUNLRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Affinity towards Matrix metalloprotease-1 (MMP-1)
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 354.41, ALogP 2.86, HBA 4, HBD 2, PSA 78.87, QED 0.64
Compound (SMILES): C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccc(OCc3ccccc3)cc2)C1=O
InChIKey: BDLXCRNZHKNUCS-VFNWGFHPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Affinity for Matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 368.43, ALogP 2.65, HBA 4, HBD 2, PSA 78.87, QED 0.61
Compound (SMILES): OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4ccnc4)cc23)CC1)c1ccccc1
InChIKey: ZLFLXBCKFALASU-MHZLTWQESA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 443.6, ALogP 4.07, HBA 5, HBD 3, PSA 69.11, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: KJQLQEWCQDLQEA-GXFFZTMASA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 412.42, ALogP -0.77, HBA 7, HBD 2, PSA 136.56, QED 0.37