lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(O)c2cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: UQFCLENKCDVITL-INIZCTEOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Enterococcus faecium
UniProt: P00380
Assay: Inhibition of Streptococcus faecium dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 439.43, ALogP 1.58, HBA 8, HBD 6, PSA 187.76, QED 0.29
Compound (SMILES): CN(C(=O)c1ccc(Br)c(Br)c1)[C@H]1CCCC[C@@]12CCCN2C
InChIKey: XHBTZWGPHRHWQZ-FUHWJXTLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory activity against opioid receptor delta of guinea pig was determined by using [3H]DADLE radioligand
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 444.21, ALogP 4.69, HBA 2, HBD 0, PSA 23.55, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(CCc1ccc(O)cc1)P(=O)(O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: VPYRQVBWFJEUQC-NTZARQNWSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibitory activity against neutral endopeptidase (NEP)prepared from microsomal fractions of rat small intestine
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 531.55, ALogP 3.13, HBA 5, HBD 7, PSA 171.98, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(CCc1cccc2ccccc12)P(=O)(O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: CEWALNPBFDYZAE-ZLBDCPSSSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibitory activity against neutral endopeptidase (NEP)prepared from microsomal fractions of rat small intestine
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 565.61, ALogP 4.57, HBA 4, HBD 6, PSA 151.75, QED 0.13
Compound (SMILES): CC(=O)N[C@H]1[C@H](N2CCCC2)C=C(C(=O)O)C[C@@H]1N
InChIKey: JXUYSAJBWAYKTE-QJPTWQEYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of neuraminidase in Influenza B
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 267.33, ALogP -0.3, HBA 4, HBD 3, PSA 95.66, QED 0.65
Compound (SMILES): CC(C)CC(CP(=O)([O-])C(CC(C)C)NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NS(C)(=O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Na+].[Na+]
InChIKey: PKWHPZBQVPDHCP-HKFKFLNISA-L
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: compound was tested for inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 805.93, ALogP 4.72, HBA 8, HBD 7, PSA 233.09, QED 0.05
Compound (SMILES): CC(=O)N[C@H]1[C@H](N2CCCCCC2)C=C(C(=O)O)C[C@@H]1N
InChIKey: ATFBWSUHEBLLLQ-BFHYXJOUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of neuraminidase in Influenza B
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 295.38, ALogP 0.48, HBA 4, HBD 3, PSA 95.66, QED 0.7
Compound (SMILES): CC(=O)N[C@H]1[C@H](N2C3CCCC2CC3)C=C(C(=O)O)C[C@@H]1N
InChIKey: CBIVFZXLBGGJIX-MMCPYJTDSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of neuraminidase in Influenza B
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 307.39, ALogP 0.62, HBA 4, HBD 3, PSA 95.66, QED 0.71
Compound (SMILES): CCCC1CCN([C@@H]2C=C(C(=O)O)C[C@H](N)[C@H]2NC(C)=O)CC1
InChIKey: RYUYQPZJUOKCMD-ARFHVFGLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of neuraminidase in Influenza B
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 323.44, ALogP 1.11, HBA 4, HBD 3, PSA 95.66, QED 0.7
Compound (SMILES): OC1(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)CCCCC1
InChIKey: DKNOJZGVJQZILW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Prostaglandin G/H synthase 1, COX-1
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 337.4, ALogP 4.43, HBA 3, HBD 2, PSA 61.8, QED 0.74
Compound (SMILES): CN1CCC(O)(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)CC1
InChIKey: SIQUUVQVHIMYKO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Prostaglandin G/H synthase 1, COX-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.41, ALogP 3.19, HBA 4, HBD 2, PSA 65.04, QED 0.76
Compound (SMILES): CC(=O)N[C@H]1[C@H](N2CCOCC2)C=C(C(=O)O)C[C@@H]1N
InChIKey: WYWNZCZUCHSVES-QJPTWQEYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of neuraminidase in Influenza B
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 283.33, ALogP -1.07, HBA 5, HBD 3, PSA 104.89, QED 0.61
Compound (SMILES): CN1CCC(O)(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)o2)CC1
InChIKey: OLWWIAFRNOFHTL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Prostaglandin G/H synthase 1, COX-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.4, ALogP 3.46, HBA 5, HBD 1, PSA 62.39, QED 0.78
Compound (SMILES): CN1CCC[C@@]12CCCC[C@@H]2NS(=O)(=O)c1ccc(Br)cc1
InChIKey: TYMZWYRIAHJOSC-JKSUJKDBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory activity against Opioid receptor delta 1 of guinea pig was determined by using [3H]DADLE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.34, ALogP 3.13, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): Cc1cc(C)cc(COC2/C(=C\c3ccccc3)N3CCC2CC3)c1
InChIKey: HTLSINNHNFLIHS-PXLXIMEGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards wild type human Wild-type tachykinin receptor 1 expressed in Chinese hamster ovary cells
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 333.48, ALogP 4.96, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): Cc1cc(Br)ccc1C(=O)N(C)[C@H]1CCCC[C@@]12CCCN2C
InChIKey: FDLBGWVLLWZVNF-PKOBYXMFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory activity against opioid receptor delta of guinea pig was determined by using [3H]DADLE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.34, ALogP 4.24, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CN1CCC(O)(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)s2)CC1
InChIKey: QBUIKICDMNLGJG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Prostaglandin G/H synthase 1, COX-1
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 369.46, ALogP 3.92, HBA 5, HBD 1, PSA 49.25, QED 0.76
Compound (SMILES): CN1CCC(O)(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: ANPWOFIXNRYHFQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Prostaglandin G/H synthase 1, COX-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.43, ALogP 3.8, HBA 3, HBD 2, PSA 52.15, QED 0.75
Compound (SMILES): CC(C)CN(C(=O)c1ccc(Br)cc1)[C@H]1CCCC[C@@]12CCCN2C
InChIKey: GJWJBSVJJDAPNU-PZJWPPBQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory activity against opioid receptor delta of guinea pig was determined by using [3H]DADLE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.4, ALogP 4.95, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): CN1CCC[C@@]12CCCC[C@@H]2NC(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: ACJWWDOSBNCLFC-FUHWJXTLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory activity against Opioid receptor delta 1 of guinea pig was determined by using [3H]DADLE radioligand
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 355.31, ALogP 4.06, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): OC1(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)CCCCCC1
InChIKey: FQCVRQANGXISJZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Prostaglandin G/H synthase 1, COX-1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 351.43, ALogP 4.82, HBA 3, HBD 2, PSA 61.8, QED 0.67
Compound (SMILES): Cc1cc(C)cc(CO[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)c1
InChIKey: PXZTVHCMFSPYCK-VMPREFPWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards wild type human Wild-type tachykinin receptor 1 expressed in Chinese hamster ovary cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 411.59, ALogP 6.11, HBA 2, HBD 0, PSA 12.47, QED 0.48
Compound (SMILES): OC1(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)CCCC1
InChIKey: BKQHJFYRNBZOMG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Prostaglandin G/H synthase 1, COX-1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 323.37, ALogP 4.04, HBA 3, HBD 2, PSA 61.8, QED 0.76
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCNCC2)cc(C(F)(F)F)c1
InChIKey: GZAMCYJCPQMIHJ-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of NK2 receptor (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.39, ALogP 5.56, HBA 2, HBD 1, PSA 21.26, QED 0.64
Compound (SMILES): C[C@H](N)[C@H](O)c1ccc(O)c(O)c1
InChIKey: GEFQWZLICWMTKF-CDUCUWFYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 183.21, ALogP 0.48, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1cccc(OCC(=O)O)c1
InChIKey: JKYJSFISYHSNOE-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 465.38, ALogP 4.29, HBA 4, HBD 1, PSA 70.08, QED 0.6
Compound (SMILES): FC(F)(F)c1cc(CO[C@H]2C3CCN(CC3)[C@H]2Cc2ccccc2)cc(C(F)(F)F)c1
InChIKey: JOTMNMNWQYWMOE-SFTDATJTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human mutant NK-1 receptor in which His-197 has been replaced by alanine (H197A)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 443.43, ALogP 5.95, HBA 2, HBD 0, PSA 12.47, QED 0.53
Compound (SMILES): Cc1cc(C)cc(CO[C@H]2C3CCN(CC3)[C@H]2Cc2ccccc2)c1
InChIKey: XSUZGCYNKOVZIW-GOTSBHOMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human mutant NK-1 receptor in which His-197 has been replaced by alanine (H197A)
Measurement: IC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 335.49, ALogP 4.53, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CNC[C@H](O)c1ccc(O)c(O)c1
InChIKey: UCTWMZQNUQWSLP-VIFPVBQESA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at recombinant human alpha2A adrenoreceptor expressed in CHOK1 cell membrane incubated for 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 183.21, ALogP 0.35, HBA 4, HBD 4, PSA 72.72, QED 0.51
Compound (SMILES): N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1
InChIKey: QYIYFLOTGYLRGG-GPCCPHFNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 367.81, ALogP 0.62, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): CC(C)CC(NC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CCCC/N=C(/N)N[N+](=O)[O-])NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)NCc1ccccc1
InChIKey: KYSFAXUWAVUDOY-YONJSIODSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 915.15, ALogP 6.27, HBA 8, HBD 7, PSA 230.18, QED 0.01
Compound (SMILES): CC(C)C[C@H](NC(CCCc1ccccc1)P(=O)(O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: RNNSEJBMVQTXDD-JWDFLIAJSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibitory activity against neutral endopeptidase (NEP)prepared from microsomal fractions of rat small intestine
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 529.57, ALogP 3.81, HBA 4, HBD 6, PSA 151.75, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(CCc1c[nH]c2ccccc12)P(=O)(O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: MIHCJTSHBDWVAV-NPGWBMRXSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibitory activity against neutral endopeptidase (NEP)prepared from microsomal fractions of rat small intestine
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 554.58, ALogP 3.9, HBA 4, HBD 7, PSA 167.54, QED 0.12
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)c2cn(C)c3cc(CO)ccc23)cc1
InChIKey: SCMXLDCMGHKGGU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human cloned endothelin B receptor by [125I]ET1 displacement.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 520.61, ALogP 4.16, HBA 7, HBD 2, PSA 106.86, QED 0.38
Compound (SMILES): CCOC(=O)c1cncn1[C@@H](C)c1ccccc1
InChIKey: NPUKDXXFDDZOKR-NSHDSACASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 244.29, ALogP 2.67, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): CCOC(=O)c1cncn1C(C)c1ccccc1
InChIKey: NPUKDXXFDDZOKR-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 244.29, ALogP 2.67, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): CC(=O)C1C(c2ccc(C)cc2)CC2CCC1N2C
InChIKey: IYPQGOIPSVXEBK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal cortex membranes.
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 257.38, ALogP 3.15, HBA 2, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): CCC(=O)C1C(c2ccc(C)cc2)CC2CCC1N2C
InChIKey: PZEAJTAVRYLBTK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal cortex membranes.
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 271.4, ALogP 3.54, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): CN1CCC[C@@]12CCCC[C@@H]2NC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: CWQFCYGEJDNLMH-DOTOQJQBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory activity against opioid receptor delta of guinea pig was determined by using [3H]DADLE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.28, ALogP 4.13, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CN1CCC[C@@]12CCCC[C@@H]2NC(=O)c1ccc(F)cc1
InChIKey: WKGBEIYDAYWXTO-DOTOQJQBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory activity against opioid receptor delta of guinea pig was determined by using [3H]DADLE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.38, ALogP 2.96, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1
InChIKey: FIAFUQMPZJWCLV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 1297.3
Compound (SMILES): C/N=C(\S)NCCCCC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)NC(CC(C)C)C(=O)NCc1ccccc1
InChIKey: OJALSVLVAASDKI-HJDAKRCQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 901.23, ALogP 7.68, HBA 6, HBD 7, PSA 161.02, QED 0.01
Compound (SMILES): CC(C)(O)c1nc(-c2ccc(F)cc2)c(-c2ccncc2)[nH]1
InChIKey: NTVVKFCIDLFWPS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Prostaglandin G/H synthase 1, COX-1
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 297.33, ALogP 3.51, HBA 3, HBD 2, PSA 61.8, QED 0.78
Compound (SMILES): CCOC(=O)c1cncn1[C@H](C)c1ccccc1
InChIKey: NPUKDXXFDDZOKR-LLVKDONJSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 244.29, ALogP 2.67, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): CN1CCC[C@@]12CCCC[C@@H]2N(CC1CC1)C(=O)c1ccc(Br)cc1
InChIKey: CFDWVOCCPAMIBO-PZJWPPBQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory activity against opioid receptor delta of guinea pig was determined by using [3H]DADLE radioligand
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 405.38, ALogP 4.71, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CN1CCC[C@@]12CCCC[C@@H]2NC(=O)CCc1ccccc1
InChIKey: MFFYUKOUECKTPR-PKOBYXMFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory activity against opioid receptor delta of guinea pig was determined by using [3H]DADLE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.45, ALogP 3.14, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
InChIKey: OVCDSSHSILBFBN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using omeprazole substrate by LC-MS/MS method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 355.87, ALogP 5.18, HBA 4, HBD 2, PSA 48.39, QED 0.6
Compound (SMILES): N=C(N)c1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: ZCGAZJGHUJYERE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-SCH- 58261 binding at human Adenosine A2A receptor expressed in HEK293 cells.
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 401.43, ALogP 2.23, HBA 9, HBD 3, PSA 149.93, QED 0.29
Compound (SMILES): CCCCOP(=O)(NC(CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OCCCC
InChIKey: HYGDDAZDWVFISI-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Affinity for purified human platelet glycoprotein alpha IIb beta3 integrin receptor in ELISA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 525.54, ALogP 2.75, HBA 8, HBD 5, PSA 185.42, QED 0.09
Compound (SMILES): C=CCOP(=O)(NC(CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OCC=C
InChIKey: YTTZJSZVTIJCOO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Affinity for purified human platelet glycoprotein alpha IIb beta3 integrin receptor in ELISA
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 493.46, ALogP 1.53, HBA 8, HBD 5, PSA 185.42, QED 0.1
Compound (SMILES): OC1(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)CC1
InChIKey: KQBAYYMZXDMNRP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Prostaglandin G/H synthase 1, COX-1
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.32, ALogP 3.26, HBA 3, HBD 2, PSA 61.8, QED 0.78
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)cc2)CC1
InChIKey: UIAWUQHFYVTKHM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH- 58261 binding at human Adenosine A2A receptor expressed in HEK293 cells; ranges from 3.4-4.2
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 507.58, ALogP 1.5, HBA 11, HBD 1, PSA 140.68, QED 0.36
Compound (SMILES): OC1(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)CCC1
InChIKey: AAEBMZQCUQGRHJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Prostaglandin G/H synthase 1, COX-1
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.34, ALogP 3.65, HBA 3, HBD 2, PSA 61.8, QED 0.78
Compound (SMILES): CCOP(=O)(NC(CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OCC
InChIKey: YISBMJFNRJBYJF-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Affinity for purified human platelet glycoprotein alpha IIb beta3 integrin receptor in ELISA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 469.44, ALogP 1.19, HBA 8, HBD 5, PSA 185.42, QED 0.16
Compound (SMILES): CC(C)OP(=O)(NC(CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OC(C)C
InChIKey: ATAGEZTYYUWRSG-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Affinity for purified human platelet glycoprotein alpha IIb beta3 integrin receptor in ELISA
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 497.49, ALogP 1.97, HBA 8, HBD 5, PSA 185.42, QED 0.15
Compound (SMILES): Nc1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: IBPYIYGEVVBWIO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-SCH- 58261 binding at human Adenosine A2A receptor expressed in HEK293 cells.
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 360.38, ALogP 2.14, HBA 9, HBD 2, PSA 126.08, QED 0.47
Compound (SMILES): CC(C)C(CP(=O)([O-])C(Cc1ccccc1)NC(=O)[C@H](CCCCN)NS(C)(=O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Na+].[Na+]
InChIKey: JYRQNMYKDAJDPS-HECTZNDVSA-L
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: compound was tested for inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 691.79, ALogP 2.55, HBA 7, HBD 7, PSA 220.78, QED 0.07
Compound (SMILES): NC(=O)c1ccc2[nH]cc(C3=CCC(NCCCNC4CC=C(c5c[nH]c6ccc(C(N)=O)cc56)CC4)CC3)c2c1
InChIKey: IODMQZIAQOJQSX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Inhibitory activity against 5-hydroxytryptamine 1D receptor subtype
Measurement: IC50 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 550.71, ALogP 4.99, HBA 4, HBD 6, PSA 141.82, QED 0.15
Compound (SMILES): NC(=O)c1ccc2[nH]cc(C3=CCC(NCCCCCCCNC4CC=C(c5c[nH]c6ccc(C(N)=O)cc56)CC4)CC3)c2c1
InChIKey: LXWHNYYETIMYQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Inhibitory activity against 5-hydroxytryptamine 1D receptor subtype
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 606.82, ALogP 6.55, HBA 4, HBD 6, PSA 141.82, QED 0.09
Compound (SMILES): CCCCCCCNC1CC=C(c2c[nH]c3ccc(C(N)=O)cc23)CC1
InChIKey: KGWDYAXPDYLSAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Inhibitory activity against 5-hydroxytryptamine 1D receptor subtype
Measurement: IC50 = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 353.51, ALogP 4.76, HBA 2, HBD 3, PSA 70.91, QED 0.57
Compound (SMILES): COP(=O)(NC(CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OC
InChIKey: VEWSCWAQAWNFDD-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Affinity for purified human platelet glycoprotein alpha IIb beta3 integrin receptor in ELISA
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 441.38, ALogP 0.41, HBA 8, HBD 5, PSA 185.42, QED 0.18
Compound (SMILES): CC(C)(C)c1nc(-c2ccccc2)c(-c2ccncc2)[nH]1
InChIKey: BLKJOLSDZYCWHH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Prostaglandin G/H synthase 1, COX-1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 277.37, ALogP 4.44, HBA 2, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc(S(N)(=O)=O)cc2)c2nc(-c3ccco3)nn12
InChIKey: DZOGQCZPZSZUPY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-SCH- 58261 binding at human Adenosine A2A receptor expressed in HEK293 cells.
Measurement: Ki = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 424.45, ALogP 1.21, HBA 10, HBD 2, PSA 160.22, QED 0.43
Compound (SMILES): CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O
InChIKey: SRRJCHGGTPFZSS-ZBFHGGJFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 433.47, ALogP 0.95, HBA 7, HBD 5, PSA 176.19, QED 0.2
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NCCC(=O)O)C2)cc1
InChIKey: NENLGQJHPDXGES-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Affinity for purified human platelet glycoprotein alpha IIb beta3 integrin receptor in ELISA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 318.33, ALogP 0.44, HBA 5, HBD 4, PSA 137.86, QED 0.43
Compound (SMILES): Nc1nc2c(cnn2CCCc2cc3c(cc2S(=O)(=O)O)OCO3)c2nc(-c3ccco3)nn12
InChIKey: KMTCPHIXCANCDM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH- 58261 binding at human Adenosine A2A receptor expressed in HEK293 cells; ranges from 66-85
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 483.47, ALogP 1.92, HBA 12, HBD 2, PSA 172.89, QED 0.34
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc(S(=O)(=O)O)cc2)c2nc(-c3ccco3)nn12
InChIKey: QTZKVEDESUEFBV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH- 58261 binding at human Adenosine A2A receptor expressed in HEK293 cells; ranges from 129-152
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 439.46, ALogP 2.2, HBA 10, HBD 2, PSA 154.43, QED 0.38
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc(S(=O)(=O)N(CCCl)CCCl)cc2)c2nc(-c3ccco3)nn12
InChIKey: AFJNCGQVDPTGRN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-SCH- 58261 binding at human Adenosine A2A receptor expressed in HEK293 cells.
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 549.44, ALogP 3.03, HBA 10, HBD 1, PSA 137.44, QED 0.26
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NCC(NP(=O)(O)O)C(=O)O)C2)cc1
InChIKey: UWCYLFSXUUUWGA-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Affinity for purified human platelet glycoprotein alpha IIb beta3 integrin receptor in ELISA
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 413.33, ALogP -0.89, HBA 6, HBD 7, PSA 207.42, QED 0.15
Compound (SMILES): N[C@H](C(=O)N1C[C@H](F)[C@@H](F)C1)[C@H]1CC[C@H](NC(=O)OCc2ccccc2)CC1
InChIKey: PKKRAIPZCYLNRN-ATIWLJMLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase (QPP) enzyme
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 395.45, ALogP 2.32, HBA 4, HBD 2, PSA 84.66, QED 0.8
Compound (SMILES): N[C@H](C(=O)N1C[C@@H](F)[C@H](F)C1)[C@H]1CC[C@H](NC(=O)OCc2ccccc2)CC1
InChIKey: PKKRAIPZCYLNRN-ZKXLYKBJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase (QPP) enzyme
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 395.45, ALogP 2.32, HBA 4, HBD 2, PSA 84.66, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(N)cc1)=NNC(=O)C2
InChIKey: MJKADKZSYQWGLL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.34, ALogP 1.71, HBA 5, HBD 2, PSA 85.94, QED 0.85
Compound (SMILES): CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: FOSSHOAJMBIOEK-QYGLOMESSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 694.96, ALogP 6.45, HBA 5, HBD 5, PSA 133.55, QED 0.07
Compound (SMILES): CC(C)(C)OC(=O)NCC#CCC(NC(=O)C(Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)NC(CC1CCCCC1)[C@@H](O)CC(=O)N1CCOC(CCN)C1
InChIKey: SXFAEWBJAIBIKA-KSTNAVJUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 848.08, ALogP 0.95, HBA 11, HBD 6, PSA 230.96, QED 0.11
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)OCc2ccccc2)CC1
InChIKey: IMQBTVOWEGWZTQ-ULQDDVLXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against quiescent cell prolyl peptidase (QPP).
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 377.51, ALogP 2.33, HBA 5, HBD 2, PSA 84.66, QED 0.82
Compound (SMILES): N[C@H](C(=O)N1CC[C@@H](F)C1)[C@H]1CC[C@H](NC(=O)OCc2ccccc2)CC1
InChIKey: ZMAHAONSAMATES-TVFCKZIOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase (QPP) enzyme
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 377.46, ALogP 2.37, HBA 4, HBD 2, PSA 84.66, QED 0.83
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@H]1CC[C@H](NC(=O)OCc2ccccc2)CC1
InChIKey: ZMAHAONSAMATES-XSLAGTTESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase (QPP) enzyme
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 377.46, ALogP 2.37, HBA 4, HBD 2, PSA 84.66, QED 0.83
Compound (SMILES): CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(C/C=C/C/N=C(/S)NC)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: NUFSUUXLIBUNRN-GANYHWIASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 766.07, ALogP 6.77, HBA 5, HBD 6, PSA 131.92, QED 0.03
Compound (SMILES): CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CC#CCNC(=O)OCc1ccccc1)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: DEKASTZDMCFHIL-NDTXXLJKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 825.06, ALogP 7.64, HBA 6, HBD 5, PSA 145.86, QED 0.05
Compound (SMILES): N[C@H](C(=O)N1CCC(F)(F)C1)[C@H]1CC[C@H](NC(=O)OCc2ccccc2)CC1
InChIKey: XXNGRRJMDFPNGD-ULQDDVLXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase (QPP) enzyme
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 395.45, ALogP 2.67, HBA 4, HBD 2, PSA 84.66, QED 0.8
Compound (SMILES): CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CC#CCNC(C)=O)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: FYFNTNIHCKLXIV-VDDYOABDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin; G means not measured
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 732.97, ALogP 5.85, HBA 5, HBD 5, PSA 136.63, QED 0.08
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2F)CC1
InChIKey: AFLYNEOQVCMCBV-JDFRZJQESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against quiescent cell prolyl peptidase (QPP).
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 401.48, ALogP 1.75, HBA 4, HBD 2, PSA 92.5, QED 0.79
Compound (SMILES): N[C@H](C(=O)N1C[C@H](F)[C@@H](F)C1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: GDDMQXKXVHMJDK-NXAPBCJLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase (QPP) enzyme
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 485.48, ALogP 2.27, HBA 5, HBD 2, PSA 101.73, QED 0.6
Compound (SMILES): CCC(=O)C1C(c2ccc(F)cc2)CC2CCC1N2C
InChIKey: MZQKUSFOVTYSMR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal cortex membranes.
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 275.37, ALogP 3.37, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): N[C@H](C(=O)N1CCC(F)(F)C1)[C@H]1CC[C@H](NC(=O)c2ccccc2C(F)(F)F)CC1
InChIKey: VUEHRWGRIOHTDR-XEZPLFJOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase (QPP) enzyme
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 433.42, ALogP 3.19, HBA 3, HBD 2, PSA 75.43, QED 0.72
Compound (SMILES): N[C@H](C(=O)N1CC[C@@H](F)C1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2F)CC1
InChIKey: QTZTUCOZZMQUFY-GDLHICMESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase (QPP) enzyme
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 419.47, ALogP 1.7, HBA 4, HBD 2, PSA 92.5, QED 0.76
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@H](NC(=O)OCc2ccccc2)CC1
InChIKey: QUASBPFEEGUFFV-BZSNNMDCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against quiescent cell prolyl peptidase (QPP).
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 359.47, ALogP 2.42, HBA 4, HBD 2, PSA 84.66, QED 0.85
Compound (SMILES): N[C@H](C(=O)N1CCC(F)(F)C1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: RMZXAQNHSDWZDH-XEZPLFJOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase (QPP) enzyme
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 485.48, ALogP 2.62, HBA 5, HBD 2, PSA 101.73, QED 0.6
Compound (SMILES): N[C@H](C(=O)N1CC[C@@H](F)C1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: KNNVYJYRCBIUSI-WBOJAVRRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase (QPP) enzyme
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 467.49, ALogP 2.32, HBA 5, HBD 2, PSA 101.73, QED 0.63
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2F)CC1
InChIKey: QTZTUCOZZMQUFY-MJFSBKNWSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 419.47, ALogP 1.7, HBA 4, HBD 2, PSA 92.5, QED 0.76
Compound (SMILES): N[C@H](C(=O)N1CCC(F)(F)C1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2F)CC1
InChIKey: SCKICTTYVVYRPZ-RBOXIYTFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase (QPP) enzyme
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 437.46, ALogP 2, HBA 4, HBD 2, PSA 92.5, QED 0.69
Compound (SMILES): CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CC/N=C(\S)NC)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: UYQFQKUIPPGETB-XEZPCESLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 9350 nM (pChEMBL 5.03000020980835)
Descriptors: MW 740.03, ALogP 6.22, HBA 5, HBD 6, PSA 131.92, QED 0.04
Compound (SMILES): CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CCNC(C)=O)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: SKRZRECZDMXZDK-KGLGIREHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 708.94, ALogP 5.85, HBA 5, HBD 5, PSA 136.63, QED 0.08
Compound (SMILES): CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CCCCNC(=O)NC)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: RSHCEXBSILQCNN-PASJKQFYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 752.01, ALogP 6.42, HBA 5, HBD 6, PSA 148.66, QED 0.05
Compound (SMILES): CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CCCC/N=C(/S)Nc1ccccc1)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: DUDPOYHKMGZDET-PXUJLEEASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 830.15, ALogP 8.89, HBA 5, HBD 6, PSA 131.92, QED 0.02
Compound (SMILES): COc1ccc(C)c(NCc2cnc3nc(N)nc(N)c3n2)c1
InChIKey: QDLWXNKWIXCXRD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 311.35, ALogP 1.51, HBA 8, HBD 3, PSA 124.86, QED 0.66
Compound (SMILES): O=C(C1CCCN1C(=O)OCc1ccccc1)N1CCCC1
InChIKey: VJDNUCLKCQKXMM-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Compound was evaluated for the inhibition of prolyl endopeptidase (PEP) purified from human peripheral blood mononuclear cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 302.37, ALogP 2.41, HBA 3, HBD 0, PSA 49.85, QED 0.86
Compound (SMILES): N[C@H](C(=O)N1C[C@@H](F)[C@H](F)C1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: GDDMQXKXVHMJDK-NKMGPIEYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase (QPP) enzyme
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 485.48, ALogP 2.27, HBA 5, HBD 2, PSA 101.73, QED 0.6
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CCN(C)CCc3ccccn3)c2=O)c1
InChIKey: JWKDAXNMZQKVPL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of [Ca2+] influx in RBL cells expressing Gonadotropin-releasing hormone receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 520.58, ALogP 3.89, HBA 7, HBD 0, PSA 69.36, QED 0.32
Compound (SMILES): N[C@H](C(=O)N1CC[C@@H](F)C1)[C@H]1CC[C@H](NC(=O)c2ccc(F)c(F)c2)CC1
InChIKey: UUCMWQOGZNNWGQ-GDLHICMESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase (QPP) enzyme
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 383.41, ALogP 2.15, HBA 3, HBD 2, PSA 75.43, QED 0.84
Compound (SMILES): N[C@H](C(=O)N1CC[C@@H](F)C1)[C@H]1CC[C@H](NC(=O)c2ccccc2C(F)(F)F)CC1
InChIKey: QLZXPKYWMKTROZ-WBOJAVRRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase (QPP) enzyme
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 415.43, ALogP 2.89, HBA 3, HBD 2, PSA 75.43, QED 0.74
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@H]1CC[C@H](NC(=O)c2ccccc2C(F)(F)F)CC1
InChIKey: QLZXPKYWMKTROZ-WSMBLCCSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase (QPP) enzyme
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.43, ALogP 2.89, HBA 3, HBD 2, PSA 75.43, QED 0.74
Compound (SMILES): Nc1nc(O)c2cc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: UQFCLENKCDVITL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Compound was evaluated for the inhibition of partially purified rat liver Dihydrofolate reductase (DHFR) enzyme.
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 439.43, ALogP 1.58, HBA 8, HBD 6, PSA 187.76, QED 0.29
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: WJMXEGCIFZKOOF-ZQIUZPCESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against quiescent cell prolyl peptidase (QPP).
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 449.5, ALogP 2.37, HBA 5, HBD 2, PSA 101.73, QED 0.69
Compound (SMILES): N[C@H](C(=O)N1C[C@@H](F)[C@H](F)C1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2F)CC1
InChIKey: AIYXNQFHSNZHDN-JYTKFJRWSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase (QPP) enzyme
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 437.46, ALogP 1.65, HBA 4, HBD 2, PSA 92.5, QED 0.69
Compound (SMILES): C#CCN(Cc1ccc2[nH]c(N)nc(=O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: LTKHPMDRMUCUEB-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Evaluated for the inhibition of thymidylate synthase in Lactobacillus casei
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 477.48, ALogP 1.19, HBA 7, HBD 5, PSA 178.71, QED 0.27
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccc(Br)c1
InChIKey: RSUKNFVVHKLNHE-YVMONPNESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory effect on 3'-processing(3'-P) of proximal DNA in an extracellular HIV-1 integrase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.07, ALogP 2, HBA 3, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)c2ccccc2C(F)(F)F)CC1
InChIKey: RIZTTWNWHUZNED-XEZPLFJOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase (QPP) enzyme
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 415.48, ALogP 2.85, HBA 4, HBD 2, PSA 75.43, QED 0.79
Compound (SMILES): N[C@H](C(=O)N1CCC(F)(F)C1)[C@H]1CC[C@H](NC(=O)c2ccc(F)c(F)c2)CC1
InChIKey: SCVRXRIXRGTJCH-RBOXIYTFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase (QPP) enzyme
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 401.4, ALogP 2.45, HBA 3, HBD 2, PSA 75.43, QED 0.76
Compound (SMILES): C#CCN(Cc1cnc2nc(N)nc(O)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: SQJGTVKPWANJGI-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: The compound was tested for its inhibitory activity (IC50) against thymidylate synthase(TS) derived from Lactobacillus casei
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 479.45, ALogP 0.4, HBA 10, HBD 5, PSA 204.75, QED 0.25
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: KNNVYJYRCBIUSI-WSMBLCCSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase (QPP) enzyme
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 467.49, ALogP 2.32, HBA 5, HBD 2, PSA 101.73, QED 0.63
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccc(Cl)c(Cl)c1
InChIKey: KWZLOVSREDRSGN-YWEYNIOJSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat liver KYN 3-OHase.
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 261.06, ALogP 2.55, HBA 3, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)C1CCCCC1
InChIKey: MSOYZLRUNBBCGC-QWRGUYRKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human Dipeptidylpeptidase IV
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 228.31, ALogP 1.46, HBA 2, HBD 1, PSA 46.33, QED 0.78
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1O
InChIKey: PWEZBNRZEHPIIQ-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 in rat by displacing [3H]- spiperone from rat striatal membrane
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 357.25, ALogP 2.38, HBA 4, HBD 2, PSA 61.8, QED 0.85
Compound (SMILES): CCOc1cc(C)ccc1S(=O)(=O)NC(=O)C(c1ccc2c(c1)OCO2)c1cn(C)c2cc(C(N)=O)ccc12
InChIKey: UEHPBBFVUYURNP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human cloned endothelin B receptor by [125I]ET1 displacement.
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 549.61, ALogP 3.35, HBA 8, HBD 2, PSA 138.95, QED 0.34
Compound (SMILES): Cn1cc(C(C(=O)NS(=O)(=O)c2ccccc2C(=O)O)c2ccc3c(c2)OCO3)c2ccc(C(N)=O)cc21
InChIKey: RDFPZCGBCKZXNO-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human cloned endothelin B receptor by [125I]ET1 displacement.
Measurement: IC50 = 846 nM (pChEMBL 6.070000171661377)
Descriptors: MW 535.53, ALogP 2.34, HBA 8, HBD 3, PSA 167.02, QED 0.32
Compound (SMILES): CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)ccc2c1OCCC2=O
InChIKey: DJBINNZKEHJIFK-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 obtained from rat liver microsomes
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 403.56, ALogP 6.16, HBA 4, HBD 1, PSA 64.63, QED 0.42
Compound (SMILES): CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: WAFNZAURAWBNDZ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 393.57, ALogP 6.21, HBA 4, HBD 1, PSA 56.79, QED 0.38