lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1CN2CCN(C(=O)Cc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: JVMCXCLDIPSMCE-SNYIIPAISA-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 = 17 nM (pChEMBL 7.769999980926514)
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: 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 = 90 nM (pChEMBL 7.050000190734863)
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: 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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 400.57, ALogP 5.03, HBA 3, HBD 1, PSA 26.71, QED 0.67
Compound (SMILES): C[C@@H](NC(=O)c1cc(C2=NC(CO)(Cc3ccccc3)CO2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: PNURYIQMAHVPOC-OJQMSQGESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 539.63, ALogP 3.46, HBA 6, HBD 2, PSA 108.3, QED 0.43
Compound (SMILES): C[C@H]1CN2CCN(C(=O)CCc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: FOSWALYCSNKNHA-UWUFEASWSA-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 = 160 nM (pChEMBL 6.800000190734863)
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: 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 = 220 nM (pChEMBL 6.659999847412109)
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: Displacement of [3H]diprenorphine from human cloned mu opioid receptor expressed in CHO cells
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
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: 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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 351.49, ALogP 3.27, HBA 4, HBD 1, PSA 39.6, QED 0.92
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)OCC(N)(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: JVYHUOIVVLDSHT-OJQMSQGESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 557.64, ALogP 2.8, HBA 7, HBD 3, PSA 139.03, QED 0.31
Compound (SMILES): C[C@H]1CN2CCN(Cc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: BWHIDELHAOMALD-QTGUNEKASA-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 = 1.2 nM (pChEMBL 8.920000076293945)
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: 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 = 5.5 nM (pChEMBL 8.260000228881836)
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: 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 = 13 nM (pChEMBL 7.889999866485596)
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: 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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 351.49, ALogP 3.27, HBA 4, HBD 1, PSA 39.6, QED 0.92
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)NC(CO)(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: ASFAFOSQXBRFMV-LJQANCHMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 557.64, ALogP 2.41, HBA 6, HBD 4, PSA 136.04, QED 0.29
Compound (SMILES): C[C@H]1CN2CCN(CCCc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: MNHCHZSTMJKIPZ-QUURXOELSA-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 = 36 nM (pChEMBL 7.440000057220459)
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: 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 = 160 nM (pChEMBL 6.800000190734863)
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: 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 = 7.4 nM (pChEMBL 8.130000114440918)
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: 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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 340.47, ALogP 3.47, HBA 4, HBD 1, PSA 39.85, QED 0.93
Compound (SMILES): C[C@@H](NC(=O)c1cc(COC[C@@](N)(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: KWOISCWHVUWIQV-NGOKVRLYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 543.66, ALogP 3.16, HBA 6, HBD 3, PSA 121.96, QED 0.32
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: 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 = 210 nM (pChEMBL 6.679999828338623)
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: 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 = 1.4 nM (pChEMBL 8.850000381469727)
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: 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 nM (pChEMBL 8.520000457763672)
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 = 430 nM (pChEMBL 6.369999885559082)
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: 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 = 31 nM (pChEMBL 7.510000228881836)
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: Displacement of [3H]diprenorphine from human cloned mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
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: 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 = 1.1 nM (pChEMBL 8.960000038146973)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 348.32, ALogP -1.94, HBA 12, HBD 4, PSA 156.26, QED 0.42
Compound (SMILES): C[C@@H](NC(=O)c1cc(COC(=O)[C@](C)(N)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: PTQRJCCBUDSHTQ-WHLCRQNOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 541.65, ALogP 3.72, HBA 6, HBD 2, PSA 118.8, QED 0.38
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: Displacement of [3H]diprenorphine from human cloned mu opioid receptor expressed in CHO cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
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: Displacement of [3H]diprenorphine from human cloned mu opioid receptor expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
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 human BACE1 expressed in mouse fibroblast cells assessed as inhibition of secreted APPbeta-NF production at pH 7.2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
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: Displacement of [3H]diprenorphine from human cloned mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
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: Displacement of [3H]diprenorphine from human cloned mu opioid receptor expressed in CHO cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
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 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 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: 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 = 4.7 nM (pChEMBL 8.329999923706055)
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: Displacement of [3H]diprenorphine from human cloned mu opioid receptor expressed in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
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: Displacement of [3H]diprenorphine from human cloned mu opioid receptor expressed in CHO cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 366.51, ALogP 3.58, HBA 4, HBD 2, PSA 46.94, QED 0.87
Compound (SMILES): CNc1nc(-n2cc(-c3ccccc3)nn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OWSGIKNSPZUJAA-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 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 424.42, ALogP -0.27, HBA 12, HBD 4, PSA 156.26, QED 0.34
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity assessed as inhibition of U50488-stimulated [35S]GTP-gamma-S binding to human kappa opioid receptor expressed in CHO cells
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
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: Binding Assay: The receptor binding method (DeHaven and DeHaven-Hudkins, 1998) was a modification of the method of Raynor et al. (1994).
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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](c3ccccc3)N(Cc3ccccc3)C[C@H]2C[C@@]1(C)c1ccccc1
InChIKey: SNAPNZGMWUKCDZ-QLPLNKDJSA-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 410.61, ALogP 5.91, HBA 2, HBD 0, PSA 6.48, QED 0.53
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: Displacement of [3H]diprenorphine from human cloned mu opioid receptor expressed in CHO cells
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
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: Displacement of [3H]diprenorphine from human cloned mu opioid receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
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), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 25.2 nM (pChEMBL 7.599999904632568)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 589 nM (pChEMBL 6.230000019073486)
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: 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 = 94 nM (pChEMBL 7.03000020980835)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
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 = 12 nM (pChEMBL 7.920000076293945)
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(=O)O)c1
InChIKey: ILKDAQHWNBLOEZ-XDFFSJMGSA-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 454.61, ALogP 5.61, HBA 3, HBD 1, PSA 43.78, QED 0.54
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: 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 = 17 nM (pChEMBL 7.769999980926514)
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: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 438.53, ALogP 4.17, HBA 4, HBD 2, PSA 70.13, QED 0.46
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3cccc(F)c23)=C1c1cn(CCOC(CCO)C(O)CO)c2ccccc12
InChIKey: OBDBCVOQANNLIT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 507.52, ALogP 1.95, HBA 7, HBD 5, PSA 136.81, QED 0.21
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: 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 = 1.8 nM (pChEMBL 8.739999771118164)
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: 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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 336.48, ALogP 3.7, HBA 3, HBD 2, PSA 35.5, QED 0.88
Compound (SMILES): CCCCCCCn1cc(C2=C(c3cn(CCCCCCC)c4ccccc34)C(=O)N(C)C2=O)c2ccccc21
InChIKey: FQTRASUGPDYBRO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 537.75, ALogP 8.45, HBA 4, HBD 0, PSA 47.24, QED 0.12
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: Binding Assay: The receptor binding method (DeHaven and DeHaven-Hudkins, 1998) was a modification of the method of Raynor et al. (1994).
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 350.51, ALogP 3.57, HBA 3, HBD 2, PSA 35.5, QED 0.89
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOC(C(O)CO)CCn1cc2c2c(F)cccc21
InChIKey: OXTPMQUSFXXOCZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 489.5, ALogP 2.44, HBA 7, HBD 3, PSA 105.72, QED 0.38
Compound (SMILES): CN(C)C[C@H]1OCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3cccc(F)c23)C[C@H]1F
InChIKey: BPIBDQWVUGSWOV-NFBKMPQASA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 504.54, ALogP 3.6, HBA 6, HBD 1, PSA 68.5, QED 0.42
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 2.692 nM (pChEMBL 8.569999694824219)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CD1 mouse spleen CB2 receptor
Measurement: Ki = 177 nM (pChEMBL 6.75)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 93.33 nM (pChEMBL 7.03000020980835)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CD1 mouse spleen CB2 receptor
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CD1 mouse spleen CB2 receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]E2 from human recombinant ERalpha LBD by SPA
Measurement: IC50 = 5245 nM (pChEMBL 5.28000020980835)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CD1 mouse spleen CB2 receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CD1 mouse spleen CB2 receptor
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]E2 from human recombinant ERalpha LBD by SPA
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CD1 mouse spleen CB2 receptor
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
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: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase Cytochrome P450 19A1
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
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: 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 = 110 nM (pChEMBL 6.960000038146973)
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: 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 = 430 nM (pChEMBL 6.369999885559082)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]E2 from human recombinant ERalpha LBD by SPA
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]E2 from human recombinant ERalpha LBD by SPA
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CD1 mouse spleen CB2 receptor
Measurement: Ki = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 441.36, ALogP 5.19, HBA 4, HBD 1, PSA 50.16, QED 0.48
Compound (SMILES): CC12CCNC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12
InChIKey: UJPILRQDXJVBHX-UHFFFAOYSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]DHT from human SHBG
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 303.45, ALogP 3.04, HBA 2, HBD 2, PSA 49.33, QED 0.72
Compound (SMILES): C[C@H]1CN2C[C@@H](c3ccccc3)CC[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: RGXBTFPNFYCKOY-RAKJYXHLSA-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 = 110 nM (pChEMBL 6.960000038146973)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CD1 mouse spleen CB2 receptor
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]E2 from human recombinant ERalpha LBD by SPA
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 398.5, ALogP 5.8, HBA 5, HBD 3, PSA 86.99, QED 0.46
Compound (SMILES): CCC(c1ccc(O)c(O)c1)C(CC)c1ccc(O)c(F)c1
InChIKey: KQEVCJREQULIOL-UHFFFAOYSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]DHT from human SHBG
Measurement: IC50 = 10350 nM (pChEMBL 4.989999771118164)
Descriptors: MW 304.36, ALogP 4.63, HBA 3, HBD 3, PSA 60.69, QED 0.71
Compound (SMILES): CCCC1c2ccc(O)cc2CC1c1ccc(O)cc1
InChIKey: YSUQTUUTWJGDMW-UHFFFAOYSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]DHT from human SHBG
Measurement: IC50 = 11140 nM (pChEMBL 4.949999809265137)
Descriptors: MW 268.36, ALogP 4.32, HBA 2, HBD 2, PSA 40.46, QED 0.87
Compound (SMILES): C[C@H]1[C@@H]2CC[C@H](c3ccccc3)CN2CC[C@@]1(C)c1cccc(O)c1
InChIKey: RBPDWVPVDMDPMQ-MZGVDSNGSA-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 = 73 nM (pChEMBL 7.139999866485596)
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: 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 = 0.9 nM (pChEMBL 9.050000190734863)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]E2 from human recombinant ERalpha LBD by SPA
Measurement: IC50 = 1017 nM (pChEMBL 5.989999771118164)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CD1 mouse spleen CB2 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
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 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in CD1 mouse brain
Measurement: Ki = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 461.78, ALogP 5.53, HBA 4, HBD 1, PSA 50.16, QED 0.44
Compound (SMILES): Cc1cc(Cc2cc(C)c(O)c(CO)c2)cc(CO)c1O
InChIKey: DOMBBFBDIIXIKP-UHFFFAOYSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]DHT from human SHBG
Measurement: IC50 = 48230 nM (pChEMBL 4.320000171661377)
Descriptors: MW 288.34, ALogP 2.29, HBA 4, HBD 4, PSA 80.92, QED 0.7
Compound (SMILES): C[C@H]1[C@H]2CC[C@H](c3ccccc3)CN2CC[C@@]1(C)c1cccc(O)c1
InChIKey: RBPDWVPVDMDPMQ-KMGZYFLFSA-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 = 26 nM (pChEMBL 7.579999923706055)
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: 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 = 37 nM (pChEMBL 7.429999828338623)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]E2 from human recombinant ERalpha LBD by SPA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CD1 mouse spleen CB2 receptor
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
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: 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 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 259.39, ALogP 3.54, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): C[C@H]1CN2CCCC[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: GDKWWNFLHNEVNU-JLJPHGGASA-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 = 940 nM (pChEMBL 6.03000020980835)
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: 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 = 120 nM (pChEMBL 6.920000076293945)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]E2 from human recombinant ERalpha LBD by SPA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CD1 mouse spleen CB2 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): C[C@H]1[C@H]2CCCCN2CC[C@@]1(C)c1cccc(O)c1
InChIKey: QSNKCELEYRXWPD-IAOVAPTHSA-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): CC(C)(C)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O
InChIKey: SBFJMGDUIWYKMQ-KRWDZBQOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]E2 from human recombinant ERalpha LBD by SPA
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CD1 mouse spleen CB2 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 503.22, ALogP 7.62, HBA 3, HBD 1, PSA 46.92, QED 0.28
Compound (SMILES): O=C(NC(Cc1c[nH]c2cccc(F)c12)C(=O)NCC1CC(Br)=NO1)OCc1ccccc1
InChIKey: XEGBWAQWDINZEM-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 expressed in Escherichia coli
Measurement: Ki = 99000 nM (pChEMBL 4)
Descriptors: MW 517.36, ALogP 3.76, HBA 5, HBD 3, PSA 104.81, QED 0.42
Compound (SMILES): O=C(NC(Cc1c[nH]c2ccc(F)cc12)C(=O)NCC1CC(Br)=NO1)OCc1ccccc1
InChIKey: XZIBQYMJWDWYOC-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 expressed in Escherichia coli
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 517.36, ALogP 3.76, HBA 5, HBD 3, PSA 104.81, QED 0.42
Compound (SMILES): O=C1C[C@@H](c2ccc(O)cc2)Oc2c(Cc3ccccc3)c(O)cc(O)c21
InChIKey: JCMOCGVRZVEPSS-FQEVSTJZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]E2 from human recombinant ERalpha LBD by SPA
Measurement: IC50 = 503 nM (pChEMBL 6.300000190734863)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CD1 mouse spleen CB2 receptor
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 449.34, ALogP 5.82, HBA 4, HBD 2, PSA 58.95, QED 0.34
Compound (SMILES): O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)NCC1CC(Br)=NO1)OCc1cnc2ccccc2c1
InChIKey: PIFGNWBIBJGKIT-QWAKEFERSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 expressed in Escherichia coli
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 527.38, ALogP 3.39, HBA 7, HBD 3, PSA 122.14, QED 0.41
Compound (SMILES): O=C(NC(Cc1c[nH]c2ccc(O)cc12)C(=O)NCC1CC(Br)=NO1)OCc1cnc2ccccc2c1
InChIKey: UKHSDNTUFUTNSB-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 expressed in Escherichia coli
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 566.41, ALogP 3.87, HBA 7, HBD 4, PSA 137.93, QED 0.26
Compound (SMILES): O=C(NC(Cc1c[nH]c2cc(F)ccc12)C(=O)NCC1CC(Br)=NO1)OCc1ccccc1
InChIKey: SBGPEHZLPVWKDI-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 expressed in Escherichia coli
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 517.36, ALogP 3.76, HBA 5, HBD 3, PSA 104.81, QED 0.42
Compound (SMILES): O=C(NC(Cc1c[nH]c2ncccc12)C(=O)NCC1CC(Br)=NO1)OCc1ccccc1
InChIKey: RAESMYVKYOFPGB-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 expressed in Escherichia coli
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 500.35, ALogP 3.01, HBA 6, HBD 3, PSA 117.7, QED 0.44
Compound (SMILES): Cc1ccc2c(c1)Cc1c(C(=O)NNc3ccc(Cl)cc3)nn(-c3ccc(Cl)cc3Cl)c1-2
InChIKey: XIRMLTBPRIRYQJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CD1 mouse spleen CB2 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CD1 mouse spleen CB2 receptor
Measurement: Ki = 2116 nM (pChEMBL 5.670000076293945)
Descriptors: MW 494.34, ALogP 5.72, HBA 6, HBD 2, PSA 102.09, QED 0.24