lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc(C(F)(F)F)c2)C(=O)O1)S(=O)(=O)c1ccc(N)cc1
InChIKey: IKIBOJUXKVIMKQ-IARZGTGTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I/G48V/I54V/L63P/V82A mutant
Measurement: Ki = 4.42 nM (pChEMBL 8.359999656677246)
Descriptors: MW 648.7, ALogP 4.05, HBA 7, HBD 3, PSA 142.27, QED 0.25
Compound (SMILES): CC(=O)c1cccc(N2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)OC2=O)c1
InChIKey: GNJDFMNCMAQPGN-QXIHQKPUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease D30N/L63P/N88D mutant
Measurement: Ki = 0.235 nM (pChEMBL 9.630000114440918)
Descriptors: MW 651.74, ALogP 3.38, HBA 9, HBD 2, PSA 151.78, QED 0.27
Compound (SMILES): CN[C@@H]1C[C@@]2(C)O[C@@H]([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: XTGJCWHCHWNXSE-WQGXBGQBSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 466.54, ALogP 4.35, HBA 6, HBD 2, PSA 69.45, QED 0.41
Compound (SMILES): C[C@H]1CN2C[C@@H](Cc3ccccc3)NC[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: FYKCIOAYMLTGHC-UOAUAQBLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 350.51, ALogP 3.57, HBA 3, HBD 2, PSA 35.5, QED 0.89
Compound (SMILES): C[C@H]1CN2C[C@H](C3CCCCC3)NC[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: BWOMRDADNOYECR-ZHODDXKCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 342.53, ALogP 3.91, HBA 3, HBD 2, PSA 35.5, QED 0.86
Compound (SMILES): C[C@H]1CN2CCN(Cc3ccc(N(C)C)cc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: VRJGJFJISBTWFZ-DNVKUUNQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity assessed as inhibition of loperamide-stimulated [35S]GTPgammaS binding to human mu opioid receptor expressed in CHO cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 393.58, ALogP 3.94, HBA 4, HBD 1, PSA 29.95, QED 0.85
Compound (SMILES): COC(=O)c1cccc(CN2CCN3C[C@H](C)[C@](C)(c4cccc(O)c4)C[C@@H]3C2)c1
InChIKey: WIDFGVZFEPVCRU-QRJOEMBSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity assessed as inhibition of loperamide-stimulated [35S]GTPgammaS binding to human mu opioid receptor expressed in CHO cells
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 408.54, ALogP 3.66, HBA 5, HBD 1, PSA 53.01, QED 0.78
Compound (SMILES): CC(C)[C@H]1CN2C[C@H](C)[C@](C)(c3cccc(O)c3)C[C@@H]2CN1
InChIKey: BTRFDIDXXQFHRA-RGIVZKHGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 302.46, ALogP 2.99, HBA 3, HBD 2, PSA 35.5, QED 0.88
Compound (SMILES): C[C@H]1CN2CCN(Cc3cccc(Oc4ccccc4)c3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: OFXDNKVWESBBSG-OMRWSRCMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 442.6, ALogP 5.67, HBA 4, HBD 1, PSA 35.94, QED 0.55
Compound (SMILES): C[C@H]1CN2CCN(Cc3cccc(OCc4ccccc4)c3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: XPFJOAHKMCTTBB-NTGKZJMKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 456.63, ALogP 5.46, HBA 4, HBD 1, PSA 35.94, QED 0.53
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2)C(=O)O1)S(=O)(=O)c1ccc(N)cc1
InChIKey: HVXFNUXEOUIQKE-IARZGTGTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I/G48V/I54V/L63P/V82A mutant
Measurement: Ki = 2.08 nM (pChEMBL 8.680000305175781)
Descriptors: MW 580.71, ALogP 3.03, HBA 7, HBD 3, PSA 142.27, QED 0.28
Compound (SMILES): C[C@H]1CN2CCN(C(=O)c3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: CJMYGZTZUKJGEF-XTQVGHSUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding Assay: The receptor binding method (DeHaven and DeHaven-Hudkins, 1998) was a modification of the method of Raynor et al. (1994).
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 364.49, ALogP 3.52, HBA 3, HBD 1, PSA 43.78, QED 0.89
Compound (SMILES): C[C@H]1CN2CCN(C(=O)Cc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: JVMCXCLDIPSMCE-SNYIIPAISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 378.52, ALogP 3.45, HBA 3, HBD 1, PSA 43.78, QED 0.89
Compound (SMILES): C[C@H]1CN2CCN(Cc3ccc4ccccc4c3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: IEWRYHIJZPDFRH-FBQMUFCQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 400.57, ALogP 5.03, HBA 3, HBD 1, PSA 26.71, QED 0.67
Compound (SMILES): C[C@H]1CN2CCN(Cc3cccc4ccccc34)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: MZXHOFLABHQELC-NFCJYOSASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 400.57, ALogP 5.03, HBA 3, HBD 1, PSA 26.71, QED 0.67
Compound (SMILES): C[C@H]1CN2CCN(C(=O)CCc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: FOSWALYCSNKNHA-UWUFEASWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 392.54, ALogP 3.84, HBA 3, HBD 1, PSA 43.78, QED 0.86
Compound (SMILES): C[C@H]1CN2CCN(c3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: SQRKIMSOSQTNKG-UCNVEGJOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 336.48, ALogP 3.88, HBA 3, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): C[C@H]1CN2CCN(Cc3ccnc4ccccc34)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: IQWAHAFJCLJTOJ-IATMXGELSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity assessed as inhibition of loperamide-stimulated [35S]GTPgammaS binding to human mu opioid receptor expressed in CHO cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 401.55, ALogP 4.42, HBA 4, HBD 1, PSA 39.6, QED 0.71
Compound (SMILES): C[C@H]1CN2CCN(Cc3ccccn3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: DMIACTGOGNRSFY-UCNVEGJOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 351.49, ALogP 3.27, HBA 4, HBD 1, PSA 39.6, QED 0.92
Compound (SMILES): C[C@H]1CN2CCN(Cc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: BWHIDELHAOMALD-QTGUNEKASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 350.51, ALogP 3.88, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): C[C@H]1CN2CCN(CCc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: MNIJXUFCXYXKGB-BPUDTRNYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 364.53, ALogP 3.92, HBA 3, HBD 1, PSA 26.71, QED 0.89
Compound (SMILES): C[C@H]1CN2CCN(Cc3cccnc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: HOFYLOQXOAWJEX-UCNVEGJOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 351.49, ALogP 3.27, HBA 4, HBD 1, PSA 39.6, QED 0.92
Compound (SMILES): C[C@H]1CN2CCN(Cc3ccncc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: YZAGFNSTLFFQRX-UCNVEGJOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 351.49, ALogP 3.27, HBA 4, HBD 1, PSA 39.6, QED 0.92
Compound (SMILES): C[C@H]1CN2CCN(CCCc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: MNHCHZSTMJKIPZ-QUURXOELSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 378.56, ALogP 4.31, HBA 3, HBD 1, PSA 26.71, QED 0.84
Compound (SMILES): C[C@H]1CN2CCCN(Cc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: BOZLCOMWESJFGX-BPUDTRNYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 364.53, ALogP 4.27, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): C[C@H]1CN2CCN(Cc3ccco3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: RVSPXGKTWMCWAK-YRISNDGFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 340.47, ALogP 3.47, HBA 4, HBD 1, PSA 39.85, QED 0.93
Compound (SMILES): C[C@H]1CN2CCN(Cc3ccoc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: XNSUKSAFEUEKIG-LDQXTDLNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 340.47, ALogP 3.47, HBA 4, HBD 1, PSA 39.85, QED 0.93
Compound (SMILES): C[C@H]1CN2CCN(S(=O)(=O)c3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: DURCUCHTGHHYHU-LRXVAGHRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 400.54, ALogP 3.06, HBA 4, HBD 1, PSA 60.85, QED 0.86
Compound (SMILES): C[C@H]1CN2CCN(Cc3cccs3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: ZUVSIBRHCXOYOZ-YRISNDGFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 356.54, ALogP 3.94, HBA 4, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): C[C@H]1CN2CCN(Cc3ccsc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: PAJWWHPCBDKVIC-LDQXTDLNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 356.54, ALogP 3.94, HBA 4, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): C[C@@H](NC(=O)c1cc(COC[C@](C)(N)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: HEVVQTLSQHWKDS-PIIWDFAUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 527.66, ALogP 4.19, HBA 5, HBD 2, PSA 101.73, QED 0.39
Compound (SMILES): C[C@H]1CN2CCN(C(=O)Nc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: TYLOSFLISPNLLQ-XTQVGHSUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 379.5, ALogP 3.91, HBA 3, HBD 2, PSA 55.81, QED 0.83
Compound (SMILES): Cc1ccccc1CN1CCN2C[C@H](C)[C@](C)(c3cccc(O)c3)C[C@@H]2C1
InChIKey: ZCUDFWDJTWPFDX-BPUDTRNYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity assessed as inhibition of loperamide-stimulated [35S]GTPgammaS binding to human mu opioid receptor expressed in CHO cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 364.53, ALogP 4.18, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): C[C@H]1CN2CCN(CC3CCCCC3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: OFVJIPBZIJXBCH-QTGUNEKASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 356.55, ALogP 4.26, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): CNc1nc(-n2ccnn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: PNHKSKYNPUEAHA-WOUKDFQISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 348.32, ALogP -1.94, HBA 12, HBD 4, PSA 156.26, QED 0.42
Compound (SMILES): Cc1cccc(CN2CCN3C[C@H](C)[C@](C)(c4cccc(O)c4)C[C@@H]3C2)c1
InChIKey: HFHJOAAYBGRLBO-BPUDTRNYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity assessed as inhibition of loperamide-stimulated [35S]GTPgammaS binding to human mu opioid receptor expressed in CHO cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 364.53, ALogP 4.18, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): Cc1ccc(CN2CCN3C[C@H](C)[C@](C)(c4cccc(O)c4)C[C@@H]3C2)cc1
InChIKey: ZWDRGROQJMUOOH-BPUDTRNYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity assessed as inhibition of loperamide-stimulated [35S]GTPgammaS binding to human mu opioid receptor expressed in CHO cells
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 364.53, ALogP 4.18, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): CCc1cn(-c2nc(NC)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)nn1
InChIKey: JBQPJIFYNWOTMD-IDTAVKCVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 376.38, ALogP -1.38, HBA 12, HBD 4, PSA 156.26, QED 0.42
Compound (SMILES): CCCCc1cn(-c2nc(NC)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)nn1
InChIKey: PSQFDQOKKSGVIF-XNIJJKJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 848 nM (pChEMBL 6.070000171661377)
Descriptors: MW 404.43, ALogP -0.6, HBA 12, HBD 4, PSA 156.26, QED 0.4
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: QEJSJQVKMSAHHX-KWMCUTETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated APP processing in HEK293 cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 551.64, ALogP 4.18, HBA 7, HBD 2, PSA 131.42, QED 0.32
Compound (SMILES): C[C@H]1CN2CCN(Cc3ccccc3Cl)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: NZLFDRJFUHYJKI-XTQVGHSUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity assessed as inhibition of loperamide-stimulated [35S]GTPgammaS binding to human mu opioid receptor expressed in CHO cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 384.95, ALogP 4.53, HBA 3, HBD 1, PSA 26.71, QED 0.84
Compound (SMILES): C[C@H]1CN2CCN(Cc3cccc(Cl)c3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: LTVYTGKUKGQIAM-AMHTUMDSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity assessed as inhibition of loperamide-stimulated [35S]GTPgammaS binding to human mu opioid receptor expressed in CHO cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 384.95, ALogP 4.53, HBA 3, HBD 1, PSA 26.71, QED 0.84
Compound (SMILES): CNc1nc(-n2cc(CCO)nn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RGZBLPAPIUQVMH-IDTAVKCVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 392.38, ALogP -2.4, HBA 13, HBD 5, PSA 176.49, QED 0.3
Compound (SMILES): CNc1nc(-n2cc(CN(C)C)nn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CRKZMZSQJYBAJR-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 405.42, ALogP -1.88, HBA 13, HBD 4, PSA 159.5, QED 0.36
Compound (SMILES): C[C@H]1CN2C[C@H](c3ccccc3)N(Cc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: YREAXUCMJLVXEL-DNLODUJGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 426.6, ALogP 5.62, HBA 3, HBD 1, PSA 26.71, QED 0.59
Compound (SMILES): C[C@H]1CN2CCN(Cc3ccc(Cl)cc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: AXZDGPKILYJORF-AMHTUMDSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity assessed as inhibition of loperamide-stimulated [35S]GTPgammaS binding to human mu opioid receptor expressed in CHO cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 384.95, ALogP 4.53, HBA 3, HBD 1, PSA 26.71, QED 0.84
Compound (SMILES): C[C@H]1CN2CCN(Cc3ccccc3O)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: VOSOSNSMMSOIES-XTQVGHSUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity assessed as inhibition of loperamide-stimulated [35S]GTPgammaS binding to human mu opioid receptor expressed in CHO cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 366.51, ALogP 3.58, HBA 4, HBD 2, PSA 46.94, QED 0.87
Compound (SMILES): CNc1nc(-n2cc(-c3ccccn3)nn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BFNBQDWOBYWSKD-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 425.41, ALogP -0.88, HBA 13, HBD 4, PSA 169.15, QED 0.31
Compound (SMILES): C[C@H]1CN2C[C@H](c3ccccc3)CC[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: RGXBTFPNFYCKOY-QYAKYFNYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 335.49, ALogP 4.94, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): C[C@H]1CN2C[C@H](c3ccccc3)NC[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: HUPDWIIWCCBRMP-ZHODDXKCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor expressed in CHO cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 336.48, ALogP 3.7, HBA 3, HBD 2, PSA 35.5, QED 0.88
Compound (SMILES): C[C@H]1CN2CCN(Cc3cccc(O)c3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: YVFCETLDUNQOEE-XTQVGHSUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity assessed as inhibition of loperamide-stimulated [35S]GTPgammaS binding to human mu opioid receptor expressed in CHO cells
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 366.51, ALogP 3.58, HBA 4, HBD 2, PSA 46.94, QED 0.87
Compound (SMILES): C[C@H]1CN2CCN(Cc3ccc(O)cc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: ITXRIFRTTPJIPH-XTQVGHSUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity assessed as inhibition of loperamide-stimulated [35S]GTPgammaS binding to human mu opioid receptor expressed in CHO cells
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 366.51, ALogP 3.58, HBA 4, HBD 2, PSA 46.94, QED 0.87
Compound (SMILES): CCCOc1ccc(-c2cn(-c3nc(NC)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)nn2)cc1
InChIKey: HVRTYIRVPBOIOV-QTQZEZTPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from rat Adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 482.5, ALogP 0.52, HBA 13, HBD 4, PSA 165.49, QED 0.28
Compound (SMILES): CNc1nc(-n2cc(Cc3ccccc3)nn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: WIMXXBHUJSFNRY-NVQRDWNXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 438.45, ALogP -0.35, HBA 12, HBD 4, PSA 156.26, QED 0.31
Compound (SMILES): CC(=O)N1C[C@H]2C[C@@](C)(c3cccc(O)c3)[C@@H](C)CN2C[C@@H]1c1ccccc1
InChIKey: LMORIEONNILCMK-ULOHNXOTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 378.52, ALogP 3.96, HBA 3, HBD 1, PSA 43.78, QED 0.86
Compound (SMILES): C[C@H]1CN2C[C@H](c3ccccc3)N(C)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: KFASSAPEPBYWOW-RMVZNSSTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding Assay: The receptor binding method (DeHaven and DeHaven-Hudkins, 1998) was a modification of the method of Raynor et al. (1994).
Measurement: Ki = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 350.51, ALogP 4.05, HBA 3, HBD 1, PSA 26.71, QED 0.89
Compound (SMILES): C[C@H]1CN2C[C@H](c3ccccc3)N(Cc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(C(N)=O)c1
InChIKey: DRPSVNHQYIQOPX-XDFFSJMGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 453.63, ALogP 5.01, HBA 3, HBD 1, PSA 49.57, QED 0.59
Compound (SMILES): CN1CCCC1CCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: LBFDERUQORUFIN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 438.53, ALogP 4.17, HBA 4, HBD 2, PSA 70.13, QED 0.46
Compound (SMILES): C[C@H]1CN2C[C@H](c3ccccc3)NC[C@H]2C[C@@]1(C)c1cccc(C(N)=O)c1
InChIKey: NVFASTTYRDVPEF-JNHGLSHCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 363.51, ALogP 3.1, HBA 3, HBD 2, PSA 58.36, QED 0.88
Compound (SMILES): C[C@H]1CN2C[C@@H](c3ccccc3)NC[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: HUPDWIIWCCBRMP-UHVFKWDWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 336.48, ALogP 3.7, HBA 3, HBD 2, PSA 35.5, QED 0.88
Compound (SMILES): C[C@H]1CN2C[C@H](Cc3ccccc3)NC[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: FYKCIOAYMLTGHC-MDFGKDKASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor expressed in CHO cells
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 350.51, ALogP 3.57, HBA 3, HBD 2, PSA 35.5, QED 0.89
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(-n4cc(Cc5ccccc5)nn4)nc32)[C@H](O)[C@@H]1O
InChIKey: OENSVUOFBRHKIM-GRXQJBFDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 479.5, ALogP -0.21, HBA 12, HBD 4, PSA 165.13, QED 0.28
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(-n4cc(CC5CCCC5)nn4)nc32)[C@H](O)[C@@H]1O
InChIKey: PYZZWNWJMOKZBD-KSVNGYGVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 471.52, ALogP -0.06, HBA 12, HBD 4, PSA 165.13, QED 0.37
Compound (SMILES): O=C(NCC=C(c1ccccc1)c1ccccc1)C1CCC1
InChIKey: USGHTYXNEZXHLR-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 291.39, ALogP 4.03, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): COc1cccc(/C(=C\CNC(C)=O)c2ccccc2)c1
InChIKey: SJNURYXTMIYOKB-WQRHYEAKSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 281.36, ALogP 3.26, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): COc1cccc(/C(=C/CNC(C)=O)c2ccccc2)c1
InChIKey: SJNURYXTMIYOKB-WOJGMQOQSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 0.2188 nM (pChEMBL 9.65999984741211)
Descriptors: MW 281.36, ALogP 3.26, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): Cc1ccc2c(c1)Cc1c(C(=O)Nc3ccc(Cl)cc3)nn(-c3ccc(Cl)cc3Cl)c1-2
InChIKey: LZEHEVJJKPSKJC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CD1 mouse brain CB1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 468.77, ALogP 6.96, HBA 3, HBD 1, PSA 46.92, QED 0.31
Compound (SMILES): COc1ccc(Cl)c(CNc2nc(-n3cc(CC4CCCC4)nn3)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIKey: FSJVLFODYBZABL-PTGPVQHPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 571.04, ALogP 2.03, HBA 13, HBD 4, PSA 165.49, QED 0.23
Compound (SMILES): CNc1nc(N=[N+]=[N-])nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CAQREKOGAXNCLL-KQYNXXCUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 322.29, ALogP -0.58, HBA 10, HBD 4, PSA 174.31, QED 0.33
Compound (SMILES): COc1cccc(/C(=C\CNC(=O)C2CCC2)c2ccccc2)c1
InChIKey: WKVTZNVDXILPSZ-MOSHPQCFSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 321.42, ALogP 4.04, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COc1cccc(/C(=C/CNC(=O)C2CCC2)c2ccccc2)c1
InChIKey: WKVTZNVDXILPSZ-DEDYPNTBSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 0.5248 nM (pChEMBL 9.279999732971191)
Descriptors: MW 321.42, ALogP 4.04, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COc1cccc(C(=CCNC(C)=O)c2cccc(OC)c2)c1
InChIKey: BZHIFCBOSAEOKV-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 0.2754 nM (pChEMBL 9.5600004196167)
Descriptors: MW 311.38, ALogP 3.27, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(N=[N+]=[N-])nc32)[C@H](O)[C@@H]1O
InChIKey: VCOMAHDWTHMIAK-FLNNQWSLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 363.34, ALogP -0.43, HBA 10, HBD 4, PSA 183.18, QED 0.31
Compound (SMILES): COc1ccc(Cl)c(CNc2nc(N=[N+]=[N-])nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIKey: XAQXKAIELUTQQX-LSCFUAHRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 462.85, ALogP 1.65, HBA 11, HBD 4, PSA 183.54, QED 0.23
Compound (SMILES): COc1ccc(NNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c3c2Cc2cc(C)ccc2-3)cc1
InChIKey: OPQMMDVWZISTQB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CD1 mouse brain CB1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 479.37, ALogP 5.82, HBA 5, HBD 2, PSA 68.18, QED 0.31
Compound (SMILES): Cc1cc2c(cc1Cl)-c1c(c(C(=O)NC3CCCCC3)nn1-c1ccc(Cl)cc1Cl)C2
InChIKey: WEEPXCKSSVBKAG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CD1 mouse brain CB1 receptor
Measurement: Ki = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 474.82, ALogP 6.77, HBA 3, HBD 1, PSA 46.92, QED 0.36
Compound (SMILES): Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O
InChIKey: GMVYLXBMPRDZDR-AWEZNQCLSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]E2 from human recombinant ERbeta LBD by SPA
Measurement: IC50 = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 286.28, ALogP 2.82, HBA 5, HBD 3, PSA 86.99, QED 0.75
Compound (SMILES): Cc1cc2c(cc1Cl)-c1c(c(C(=O)NN3CCCCC3)nn1-c1ccc(Cl)cc1Cl)C2
InChIKey: KYLWGEHXPLSXCG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CD1 mouse brain CB1 receptor
Measurement: Ki = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 475.81, ALogP 5.84, HBA 4, HBD 1, PSA 50.16, QED 0.4
Compound (SMILES): Cc1cc2c(cc1Cl)Cc1c(C(=O)NN3CCCCC3)nn(-c3ccc(Cl)cc3Cl)c1-2
InChIKey: VJYDWIGYSWSNCJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CD1 mouse brain CB1 receptor
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 475.81, ALogP 5.84, HBA 4, HBD 1, PSA 50.16, QED 0.4
Compound (SMILES): CCCc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O
InChIKey: PFCDDRUHZAMKHP-INIZCTEOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]E2 from human recombinant ERbeta LBD by SPA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 314.34, ALogP 3.46, HBA 5, HBD 3, PSA 86.99, QED 0.81
Compound (SMILES): Cc1ccc2c(c1)Cc1c(C(=O)Nc3ccc(F)cc3)nn(-c3ccc(Cl)cc3Cl)c1-2
InChIKey: VMMQALVWGJPMOC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CD1 mouse brain CB1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 452.32, ALogP 6.45, HBA 3, HBD 1, PSA 46.92, QED 0.34
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: MUMGGOZAMZWBJJ-DYKIIFRCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Binding affinity for Cytochrome P450 3A4; Range = 1-10 uM
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): C[C@H]1CN2C[C@H](c3ccccc3)CC[C@@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: RGXBTFPNFYCKOY-ICGULJKJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 335.49, ALogP 4.94, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): C[C@H]1CN2C[C@@H](c3ccccc3)CC[C@@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: RGXBTFPNFYCKOY-VARILPKDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 335.49, ALogP 4.94, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CCCCCc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O
InChIKey: NKWHELZNPRCJAS-SFHVURJKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]E2 from human recombinant ERbeta LBD by SPA
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 342.39, ALogP 4.24, HBA 5, HBD 3, PSA 86.99, QED 0.71
Compound (SMILES): CCCCCCCc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O
InChIKey: JDJYVQUSVHXJHY-FQEVSTJZSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]E2 from human recombinant ERbeta LBD by SPA
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 370.45, ALogP 5.02, HBA 5, HBD 3, PSA 86.99, QED 0.6
Compound (SMILES): Cc1ccc2c(c1)Cc1c(C(=O)NN3CCCCC3)nn(-c3ccc(Cl)cc3Cl)c1-2
InChIKey: FNOMTMVRTBHRET-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CD1 mouse brain CB1 receptor
Measurement: Ki = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 441.36, ALogP 5.19, HBA 4, HBD 1, PSA 50.16, QED 0.48
Compound (SMILES): C[C@H]1CN2C[C@@H](c3ccccc3)CC[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: RGXBTFPNFYCKOY-RAKJYXHLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 335.49, ALogP 4.94, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c3c2Cc2cc(C)ccc2-3)cc1
InChIKey: NZBLNZASTCNINE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CD1 mouse brain CB1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.35, ALogP 6.62, HBA 3, HBD 1, PSA 46.92, QED 0.34
Compound (SMILES): CCCCCCCCCc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O
InChIKey: PGTXFXPDRFSQPT-QFIPXVFZSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]E2 from human recombinant ERbeta LBD by SPA
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 398.5, ALogP 5.8, HBA 5, HBD 3, PSA 86.99, QED 0.46
Compound (SMILES): C[C@H]1[C@@H]2CC[C@H](c3ccccc3)CN2CC[C@@]1(C)c1cccc(O)c1
InChIKey: RBPDWVPVDMDPMQ-MZGVDSNGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 335.49, ALogP 4.94, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): C[C@H]1[C@@H]2CC[C@@H](c3ccccc3)CN2CC[C@@]1(C)c1cccc(O)c1
InChIKey: RBPDWVPVDMDPMQ-WTYSZDEDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 335.49, ALogP 4.94, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CCCCCCCCCCCc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O
InChIKey: MQGTUCCMXKRAMD-DEOSSOPVSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]E2 from human recombinant ERbeta LBD by SPA
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 426.55, ALogP 6.58, HBA 5, HBD 3, PSA 86.99, QED 0.35
Compound (SMILES): Cc1ccc2c(c1)Cc1c(C(=O)Nc3ccc(C(F)(F)F)cc3)nn(-c3ccc(Cl)cc3Cl)c1-2
InChIKey: FWJSCHBZVXURHJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CD1 mouse brain CB1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 502.32, ALogP 7.33, HBA 3, HBD 1, PSA 46.92, QED 0.28
Compound (SMILES): O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1Cc1cc(Cl)ccc1-2
InChIKey: AOONPZHOPMGIMM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in CD1 mouse spleen
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 461.78, ALogP 5.53, HBA 4, HBD 1, PSA 50.16, QED 0.44
Compound (SMILES): C[C@H]1[C@H]2CC[C@H](c3ccccc3)CN2CC[C@@]1(C)c1cccc(O)c1
InChIKey: RBPDWVPVDMDPMQ-KMGZYFLFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 335.49, ALogP 4.94, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): C[C@H]1[C@H]2CC[C@@H](c3ccccc3)CN2CC[C@@]1(C)c1cccc(O)c1
InChIKey: RBPDWVPVDMDPMQ-FEWCVYDTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 335.49, ALogP 4.94, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CC(C)CCc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O
InChIKey: UKBYGNGSGOXLFO-SFHVURJKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]E2 from human recombinant ERbeta LBD by SPA
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 342.39, ALogP 4.1, HBA 5, HBD 3, PSA 86.99, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c3c2Cc2cc(C)ccc2-3)cc1
InChIKey: ZSWQCQSLVIYUHL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CD1 mouse brain CB1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 464.35, ALogP 6.32, HBA 4, HBD 1, PSA 56.15, QED 0.34
Compound (SMILES): C[C@H]1CN2CCCC[C@@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: GDKWWNFLHNEVNU-YSVLISHTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 259.39, ALogP 3.54, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): C[C@H]1[C@@H]2CCCCN2CC[C@@]1(C)c1cccc(O)c1
InChIKey: QSNKCELEYRXWPD-RRQGHBQHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 259.39, ALogP 3.54, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CC(C)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O
InChIKey: ZYVQEHNABDHJGN-KRWDZBQOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]E2 from human recombinant ERbeta LBD by SPA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 328.36, ALogP 3.71, HBA 5, HBD 3, PSA 86.99, QED 0.8
Compound (SMILES): Cc1ccc2c(c1)Cc1c(C(=O)Nc3ccc(Cl)c(Cl)c3)nn(-c3ccc(Cl)cc3Cl)c1-2
InChIKey: LOHJZPQLQXQEBR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CD1 mouse brain CB1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 503.22, ALogP 7.62, HBA 3, HBD 1, PSA 46.92, QED 0.28
Compound (SMILES): CC(C)(C)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O
InChIKey: SBFJMGDUIWYKMQ-KRWDZBQOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]E2 from human recombinant ERbeta LBD by SPA
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 342.39, ALogP 4.1, HBA 5, HBD 3, PSA 86.99, QED 0.76
Compound (SMILES): Cc1ccc2c(c1)Cc1c(C(=O)Nc3ccc(Cl)cc3Cl)nn(-c3ccc(Cl)cc3Cl)c1-2
InChIKey: FOGDFLUWUCHZBH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CD1 mouse brain CB1 receptor
Measurement: Ki = 2625 nM (pChEMBL 5.579999923706055)
Descriptors: MW 503.22, ALogP 7.62, HBA 3, HBD 1, PSA 46.92, QED 0.28
Compound (SMILES): O=C1C[C@@H](c2ccc(O)cc2)Oc2c(Cc3ccccc3)c(O)cc(O)c21
InChIKey: JCMOCGVRZVEPSS-FQEVSTJZSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]E2 from human recombinant ERbeta LBD by SPA
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 362.38, ALogP 4.1, HBA 5, HBD 3, PSA 86.99, QED 0.65
Compound (SMILES): Cc1ccc2c(c1)Cc1c(C(=O)NNc3ccccc3)nn(-c3ccc(Cl)cc3Cl)c1-2
InChIKey: NZUZLRFAMYXHDP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CD1 mouse brain CB1 receptor
Measurement: Ki = 2275 nM (pChEMBL 5.639999866485596)
Descriptors: MW 449.34, ALogP 5.82, HBA 4, HBD 2, PSA 58.95, QED 0.34
Compound (SMILES): Cc1ccc2c(c1)Cc1c(C(=O)NNc3ccc(Cl)cc3)nn(-c3ccc(Cl)cc3Cl)c1-2
InChIKey: XIRMLTBPRIRYQJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CD1 mouse brain CB1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 483.79, ALogP 6.47, HBA 4, HBD 2, PSA 58.95, QED 0.29
Compound (SMILES): Cc1ccc2c(c1)Cc1c(C(=O)NNc3ccc([N+](=O)[O-])cc3)nn(-c3ccc(Cl)cc3Cl)c1-2
InChIKey: HNAYONHCMBWLRY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CD1 mouse brain CB1 receptor
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 494.34, ALogP 5.72, HBA 6, HBD 2, PSA 102.09, QED 0.24
Compound (SMILES): CNc1nc(-n2cc(CC3CCCC3)nn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UVCPEXPHSCKQFM-SCFUHWHPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 430.47, ALogP -0.21, HBA 12, HBD 4, PSA 156.26, QED 0.41
Compound (SMILES): CNc1nc(-n2cc(CC3CCCCC3)nn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: AWIAIAVIESJHNP-NVQRDWNXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 444.5, ALogP 0.18, HBA 12, HBD 4, PSA 156.26, QED 0.41
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCCC(C)Nc3cc(OC)cc4cccnc34)cc2)cc1)C(C)CC
InChIKey: LRPAEQSZBXPQEO-SHDXVADDSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum recombinant PLM2
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 938.22, ALogP 7.92, HBA 10, HBD 7, PSA 209.11, QED 0.03
Compound (SMILES): CC(=O)NCC(Cc1ccccc1)c1ccccc1
InChIKey: CEAYQNJONWLLOB-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 253.34, ALogP 3.15, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): COc1cccc(C(CNC(C)=O)Cc2ccccc2)c1
InChIKey: AVPVPCXCBSANDG-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 283.37, ALogP 3.16, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)NCCCC(C)Nc3cc(OC)cc4cccnc34)cc2)cc1)C(C)CC
InChIKey: FNTNGIJJTFHYHB-MZTVDCNASA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum recombinant PLM2
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 825.06, ALogP 7.39, HBA 9, HBD 6, PSA 180.01, QED 0.04
Compound (SMILES): CC(=O)NCCC(c1ccccc1)c1ccccc1
InChIKey: BEQAMJVWYSBETG-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 253.34, ALogP 3.34, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCCCC(C)Nc3cc(OC)cc4cccnc34)cc2)cc1)C(C)CC
InChIKey: UFPOIPQBVDJPTG-ARQKCKHJSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum recombinant PLM2
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 1051.38