lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC[C@H](CNC)NC[C@H](Cc1ccc(O)cc1)NCCC1CC2CCC1C2
InChIKey: HYAJQVPDGGFBHY-NYERXWLLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 387.61, ALogP 3.7, HBA 4, HBD 4, PSA 56.32, QED 0.42
Compound (SMILES): Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)CO)c1=O
InChIKey: HRAQDVZJYIAWOV-UHFFFAOYSA-N
Target: Acyl-CoA 6-desaturase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z122
Assay: Inhibition of stearoyl-CoA delta6 desaturase in rat microsome
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.42, ALogP 2.44, HBA 6, HBD 3, PSA 96.25, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2cn(-c3ccc([N+](=O)[O-])cc3)nn2)CC1
InChIKey: JIMZYWHOJZKVBJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned dopamine D3 expressed in CHO cells
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 451.49, ALogP 1.74, HBA 9, HBD 1, PSA 118.66, QED 0.41
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cn(-c2ccc([N+](=O)[O-])cc2)nn1
InChIKey: FFDHLEGSHFJYQA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned dopamine D3 expressed in CHO cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 518.41, ALogP 3.81, HBA 8, HBD 1, PSA 109.43, QED 0.26
Compound (SMILES): COc1ccc(-n2cc(C(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)nn2)cc1
InChIKey: UQQZLMXUYGQJIW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned dopamine D3 expressed in CHO cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 503.43, ALogP 3.91, HBA 7, HBD 1, PSA 75.52, QED 0.45
Compound (SMILES): CCCC[C@H](CNCc1ccccc1)N1CCN(CC2CCCCCC2)[C@H](Cc2ccc(O)cc2)C1
InChIKey: ORZNDHUCZUUQIO-FIRIVFDPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 491.76, ALogP 6.24, HBA 4, HBD 2, PSA 38.74, QED 0.34
Compound (SMILES): CCC[C@H](CN[C@H](CNC)Cc1ccc(O)cc1)NCCC1CCCC1
InChIKey: KXJLSOCOYQLHGA-RTWAWAEBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 361.57, ALogP 3.45, HBA 4, HBD 4, PSA 56.32, QED 0.43
Compound (SMILES): CCC[C@H](CNC)NC[C@H](Cc1ccc(O)cc1)NCCC1CCCC1
InChIKey: JDQHSTJUSKJHSV-RTWAWAEBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 361.57, ALogP 3.45, HBA 4, HBD 4, PSA 56.32, QED 0.43
Compound (SMILES): CNC[C@H](Cc1ccc(O)cc1)N1CCN(CC2CCCCCC2)CC1
InChIKey: VIZPWAKCVQHRAX-NRFANRHFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 359.56, ALogP 3.11, HBA 4, HBD 2, PSA 38.74, QED 0.73
Compound (SMILES): CCC(C)[C@@H](CNC)N1CCN(CCC2CC3CCC2C3)[C@H](C(C)C)C1
InChIKey: RJHIDTUVERQXBY-VNEVMUOGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 363.63, ALogP 4.09, HBA 3, HBD 1, PSA 18.51, QED 0.67
Compound (SMILES): O=C(CCCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1)NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: LFQLOBUDZGJGBE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned dopamine D3 expressed in CHO cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 560.49, ALogP 4.52, HBA 8, HBD 1, PSA 109.43, QED 0.2
Compound (SMILES): CCC[C@H](CN[C@H](CNC)Cc1ccc(O)cc1)NCC1CCC(C)CC1
InChIKey: IWCQTTZIUAHSAM-HRAFCDAUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 375.6, ALogP 3.7, HBA 4, HBD 4, PSA 56.32, QED 0.45
Compound (SMILES): CCC[C@H](CNC)NC[C@@H](CCC)NCC1CCCCCC1
InChIKey: VKSKBVPCQVKGJZ-RTBURBONSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 311.56, ALogP 3.69, HBA 3, HBD 3, PSA 36.09, QED 0.48
Compound (SMILES): CNC[C@H](Cc1ccc(O)cc1)N1CCN(CCC2CC3CCC2C3)CC1
InChIKey: WSFPEOPUUJFNEF-YTZNMQJJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 371.57, ALogP 2.97, HBA 4, HBD 2, PSA 38.74, QED 0.74
Compound (SMILES): COc1ccc(-n2cc(CCCC(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)nn2)cc1
InChIKey: POZXHKGYVSZVAB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned dopamine D3 expressed in CHO cells
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 545.52, ALogP 4.62, HBA 7, HBD 1, PSA 75.52, QED 0.33
Compound (SMILES): CCC[C@H](CNC)NC[C@@H](CCC)NCC1CCC(C)CC1
InChIKey: MXWMCVCPOFWZJL-CSODTCANSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 311.56, ALogP 3.55, HBA 3, HBD 3, PSA 36.09, QED 0.52
Compound (SMILES): CCC[C@H](CNC)NC[C@@H](CCC)NCCC12CC3CC(CC(C3)C1)C2
InChIKey: BOUSYECNGBAOLG-GOTACUBISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 363.63, ALogP 4.33, HBA 3, HBD 3, PSA 36.09, QED 0.46
Compound (SMILES): CCC[C@H](CNC)NC[C@@H](CCC)NCCC1CC2CCC1C2
InChIKey: CMBPMYHWNWHXNI-YPKSLRHJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 323.57, ALogP 3.55, HBA 3, HBD 3, PSA 36.09, QED 0.48
Compound (SMILES): CNC[C@H](Cc1ccc(O)cc1)N1CCN(CCc2cccc(C)c2)[C@@H](C(C)C)C1
InChIKey: MTWVWDHCVNCXAC-AZGAKELHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 409.62, ALogP 3.72, HBA 4, HBD 2, PSA 38.74, QED 0.66
Compound (SMILES): CNC[C@H](Cc1ccc(O)cc1)N1CCN(CCC2CC3CCC2C3)[C@@H](C(C)C)C1
InChIKey: JOCGWOQFKXCOGL-IFCBQDNJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 413.65, ALogP 3.99, HBA 4, HBD 2, PSA 38.74, QED 0.64
Compound (SMILES): CNC[C@@H](Cc1ccc(O)cc1)N1CCN(CCCC2CCCCC2)[C@H](C(C)C)C1
InChIKey: PNTNSMSMAYYHKD-RSXGOPAZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 415.67, ALogP 4.53, HBA 4, HBD 2, PSA 38.74, QED 0.59
Compound (SMILES): CNC[C@@H](Cc1ccc(O)cc1)N1CCN(CCC2CC3CCC2C3)[C@H](C(C)C)C1
InChIKey: JOCGWOQFKXCOGL-JZDWVIENSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 413.65, ALogP 3.99, HBA 4, HBD 2, PSA 38.74, QED 0.64
Compound (SMILES): CCC[C@H](CN[C@H](CNC)Cc1ccc(O)cc1)NCCC12CC3CC(CC(C3)C1)C2
InChIKey: RHACIVBNVYPEIU-JZZHCZAOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 427.68, ALogP 4.48, HBA 4, HBD 4, PSA 56.32, QED 0.37
Compound (SMILES): CNC[C@@H](Cc1ccc(O)cc1)N1CCN(CCCC(C)C)CC1
InChIKey: UILVGEBFXMYUSF-LJQANCHMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 333.52, ALogP 2.58, HBA 4, HBD 2, PSA 38.74, QED 0.73
Compound (SMILES): CNC[C@@H](Cc1ccc(O)cc1)N1CCN(CC2CCCCCC2)CC1
InChIKey: VIZPWAKCVQHRAX-OAQYLSRUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 359.56, ALogP 3.11, HBA 4, HBD 2, PSA 38.74, QED 0.73
Compound (SMILES): CNC[C@@H](Cc1ccc(O)cc1)N1CCN(CCC2CC3CCC2C3)CC1
InChIKey: WSFPEOPUUJFNEF-YMOXTTMHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 371.57, ALogP 2.97, HBA 4, HBD 2, PSA 38.74, QED 0.74
Compound (SMILES): CCC[C@H](CN[C@H](CNC)Cc1ccc(O)cc1)NCCC1CC2CCC1C2
InChIKey: XZGMQUSVBDCMJR-NYERXWLLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 387.61, ALogP 3.7, HBA 4, HBD 4, PSA 56.32, QED 0.42
Compound (SMILES): CCC[C@H](CNC)NC[C@@H](CCC)NCCC1CCCC1
InChIKey: SONVDUXBUZEESD-QZTJIDSGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 297.53, ALogP 3.3, HBA 3, HBD 3, PSA 36.09, QED 0.49
Compound (SMILES): CC(C)[C@H](CNCc1ccccc1)N1CCN(CCC2CC3CCC2C3)[C@@H](Cc2ccccc2)C1
InChIKey: WNLAEJMYTMOPKR-PFPYMUTBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 473.75, ALogP 5.86, HBA 3, HBD 1, PSA 18.51, QED 0.44
Compound (SMILES): CC(C)[C@H](CNCc1ccccc1)N1CCN(CCC2CCCC2)[C@@H](Cc2ccccc2)C1
InChIKey: RHYCSWWHAWJGGM-KYJUHHDHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 447.71, ALogP 5.61, HBA 3, HBD 1, PSA 18.51, QED 0.48
Compound (SMILES): CNC[C@@H](Cc1ccc(O)cc1)N1CCN(CCc2cccc(C)c2)[C@@H](C(C)C)C1
InChIKey: MTWVWDHCVNCXAC-AOYPEHQESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 409.62, ALogP 3.72, HBA 4, HBD 2, PSA 38.74, QED 0.66
Compound (SMILES): CCC[C@H](CN[C@H](CNC)Cc1ccc(O)cc1)NCC1CCCCCC1
InChIKey: UWWDOKLXEBCOJG-YADHBBJMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 375.6, ALogP 3.84, HBA 4, HBD 4, PSA 56.32, QED 0.42
Compound (SMILES): CC(C)[C@@H]1CN([C@@H](CNCc2ccccc2)C(C)C)CCN1CCc1ccccc1
InChIKey: ULAUZVPJDXLUMS-SVBPBHIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 407.65, ALogP 4.69, HBA 3, HBD 1, PSA 18.51, QED 0.62
Compound (SMILES): CNC[C@@H](Cc1ccc(O)cc1)N1CCN(CCCC(C)C)[C@@H](C(C)C)C1
InChIKey: BOSMAOZGZNCESZ-FYYLOGMGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 375.6, ALogP 3.6, HBA 4, HBD 2, PSA 38.74, QED 0.66
Compound (SMILES): CC(C)CCN1CCN([C@@H](CNCc2ccccc2)C(C)C)C[C@H]1C(C)C
InChIKey: HBWOTJZPLCDEDR-ZEQRLZLVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 373.63, ALogP 4.49, HBA 3, HBD 1, PSA 18.51, QED 0.65
Compound (SMILES): CC(C)[C@@H]1CN([C@@H](CNCc2ccccc2)C(C)C)CCN1CCC1CC2CCC1C2
InChIKey: XJIKOUBPTNQIHF-XDZYFCLLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 425.71, ALogP 5.27, HBA 3, HBD 1, PSA 18.51, QED 0.55
Compound (SMILES): CNC[C@@H](Cc1ccc(O)cc1)N1CCN(CC2CCCCCC2)[C@@H](C(C)C)C1
InChIKey: VPTJLDZKNJLOMA-ILBGXUMGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 401.64, ALogP 4.14, HBA 4, HBD 2, PSA 38.74, QED 0.64
Compound (SMILES): CCC[C@H](CNC)NC[C@H](Cc1ccc(O)cc1)NCC1CCCCCC1
InChIKey: QSUKVYYQRUISGS-YADHBBJMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 375.6, ALogP 3.84, HBA 4, HBD 4, PSA 56.32, QED 0.42
Compound (SMILES): CCC[C@H](CNC)NC[C@H](Cc1ccc(O)cc1)NCC1CCC(C)CC1
InChIKey: FOTBBGPMLPJLQW-HRAFCDAUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 375.6, ALogP 3.7, HBA 4, HBD 4, PSA 56.32, QED 0.45
Compound (SMILES): CC(C)[C@@H]1CN([C@@H](CNCc2ccccc2)C(C)C)CCN1CCC1CCCC1
InChIKey: AVRAEXAPKKMLGI-UIOOFZCWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 399.67, ALogP 5.02, HBA 3, HBD 1, PSA 18.51, QED 0.6
Compound (SMILES): CNC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NCC1CCCCCC1
InChIKey: NMCGYKVAVOLUJZ-DQEYMECFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 439.64, ALogP 3.99, HBA 5, HBD 5, PSA 76.55, QED 0.32
Compound (SMILES): CC(C)(C)CCN1CCN([C@@H](CNCc2ccccc2)Cc2ccc(O)cc2)C[C@@H]1Cc1ccc(O)cc1
InChIKey: UQPKVSYUMZDOJU-IHLOFXLRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 515.74, ALogP 5.46, HBA 5, HBD 3, PSA 58.97, QED 0.32
Compound (SMILES): CNC[C@@H](Cc1ccc(O)cc1)N1CCN(CCC2CC3CCC2C3)[C@@H](C(C)C)C1
InChIKey: JOCGWOQFKXCOGL-RSHLLYCESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 413.65, ALogP 3.99, HBA 4, HBD 2, PSA 38.74, QED 0.64
Compound (SMILES): CNC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NCC1CCC(C)CC1
InChIKey: NCDDGJXXXGZHCT-JBSJSSKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 439.64, ALogP 3.85, HBA 5, HBD 5, PSA 76.55, QED 0.35
Compound (SMILES): CCCC[C@H](CNCc1ccccc1)N1CCN(CC(C)C)[C@H](Cc2ccc(O)cc2)C1
InChIKey: RMCKEXDLSBTPAH-KAYWLYCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 437.67, ALogP 4.93, HBA 4, HBD 2, PSA 38.74, QED 0.49
Compound (SMILES): CCC(C)[C@@H](CNC)N1CCN(CCCC2CCCCC2)[C@H](C(C)C)C1
InChIKey: WDWUDQLDYWBWLS-LQKDOSGMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 365.65, ALogP 4.62, HBA 3, HBD 1, PSA 18.51, QED 0.61
Compound (SMILES): CCC(C)[C@@H](CNC)N1CCN(CCC23CC4CC(CC(C4)C2)C3)[C@H](C(C)C)C1
InChIKey: LIYBAVHECOQFTG-LSFUBOAKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 403.7, ALogP 4.87, HBA 3, HBD 1, PSA 18.51, QED 0.59
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: AGOYDEPGAOXOCK-KCBOHYOISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 747.96, ALogP 2.44, HBA 14, HBD 4, PSA 182.91, QED 0.27
Compound (SMILES): O=C(N/N=C/c1ccc[nH]1)c1ccc2c(c1)OCO2
InChIKey: VNTHURXDXWQCLG-VIZOYTHASA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 257.25, ALogP 1.51, HBA 4, HBD 2, PSA 75.71, QED 0.65
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3cccs3)n3nc(-c4ccco4)nc23)n1
InChIKey: MAMZCDKFGXUXCZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 379.41, ALogP 2.51, HBA 9, HBD 1, PSA 103.14, QED 0.51
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc(F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: UCHRKGKTCKLHMV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 447.47, ALogP 4.1, HBA 8, HBD 1, PSA 103.14, QED 0.4
Compound (SMILES): O=C(N/N=C/c1ccccc1)c1ccc2c(c1)OCO2
InChIKey: HRIRAUIMKLPPRU-CXUHLZMHSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 268.27, ALogP 2.18, HBA 4, HBD 1, PSA 59.92, QED 0.69
Compound (SMILES): CC(C)Oc1ccc(NC(=O)C2CC3CCC2N(S(=O)(=O)c2cn(C)cn2)C3)cc1
InChIKey: QSCFUZBKDKOVCC-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXB9
Assay: Inhibition of C-terminal V5-epitope-tagged human ELOVL2 expressed in african green monkey COS7 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.55, ALogP 2.64, HBA 6, HBD 1, PSA 93.53, QED 0.76
Compound (SMILES): Cc1cccc(C)c1OCC(=O)NC[C@](O)(Cc1ccccc1)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: PZCSYTKHAKPNOQ-RVFPNTRESA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 631.8, ALogP 3.23, HBA 7, HBD 4, PSA 128.2, QED 0.27
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: ZXPDGTGMZKIESV-LUZJUFSVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to rat adenosine A1 receptor in CHO cells
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 406.87, ALogP 0.86, HBA 8, HBD 4, PSA 125.19, QED 0.55
Compound (SMILES): O=C1c2ccccc2C(=O)N1CC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIKey: BHIAYYZJURJDGM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 454.43, ALogP 5.13, HBA 4, HBD 0, PSA 57.69, QED 0.5
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(S)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: LPUNOWSWFBIBQH-JVXRWYCYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Agonist activity at GFP-tagged human P2Y1R transfected in human 1321N1 cells assessed as increase in intracellular Ca2+ level by fura 2/AM probe-based fluorescence assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 443.27, ALogP -0.81, HBA 12, HBD 6, PSA 212.37, QED 0.24
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: OLCWZBFDIYXLAA-IOSLPCCCSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human MDA-MB-231 cells assessed as reduction in conversion of AMP to adenosine incubated for 30 mins by malachite green reagent based assay
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 425.23, ALogP -1.64, HBA 11, HBD 6, PSA 223.37, QED 0.29
Compound (SMILES): CC(C)(C)n1c(=O)cc(Cl)[s+]1[O-]
InChIKey: XPUSAGLDGBTNOA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibitory constant preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 53.6 nM (pChEMBL 7.269999980926514)
Descriptors: MW 207.68, ALogP 1.98, HBA 3, HBD 0, PSA 45.06, QED 0.61
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(=O)O)[C@@H](O)[C@H]1O
InChIKey: LDEMREUBLBGZBO-KQYNXXCUSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 346.24, ALogP -1.9, HBA 10, HBD 5, PSA 191.86, QED 0.39
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O
InChIKey: WHTCPDAXWFLDIH-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: In vitro antagonist activity at P2Y1 receptor in turkey erythrocyte membranes.
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 427.2, ALogP -1.75, HBA 11, HBD 6, PSA 232.6, QED 0.28
Compound (SMILES): CC1=CC(c2ccccc2)NC(=S)N1
InChIKey: KHCZLACEZABOFR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 204.3, ALogP 2.11, HBA 1, HBD 2, PSA 24.06, QED 0.69
Compound (SMILES): CC(C)ON([C@@H](C(=O)O)C(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ABXUEPSHNXWTBZ-LJQANCHMSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP8 after 4 hrs by fluorimetry
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 391.49, ALogP 3.79, HBA 4, HBD 1, PSA 83.91, QED 0.69
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: XEDVBJPLYKRSKG-UHFFFAOYSA-N
Target: Cathepsin F (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBX1
Assay: Inhibition of human cathepsin F
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 573.55, ALogP 4.3, HBA 6, HBD 0, PSA 67.67, QED 0.41
Compound (SMILES): O=C(Cc1ccccc1S(=O)(=O)c1ccc(-c2ccccc2)cc1)NO
InChIKey: YYBFXMXFWMJGLB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-16 (SINGLE PROTEIN), Homo sapiens
UniProt: P51512
Assay: Inhibition of human recombinant pro-MMP16 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 367.43, ALogP 3.23, HBA 4, HBD 2, PSA 83.47, QED 0.54
Compound (SMILES): Cc1ccc(-c2ccc3occ(-c4ccc([S@+](C)[O-])cc4)c3c2)o1
InChIKey: WAODYHWCESZZOF-DEOSSOPVSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 by [gamma-33-P]ATP based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.41, ALogP 5.41, HBA 3, HBD 0, PSA 49.34, QED 0.47
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3CC(=O)NO)cc2)cc1
InChIKey: DJZNIZCARKSSDE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-MMP9 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 397.45, ALogP 3.24, HBA 5, HBD 2, PSA 92.7, QED 0.49
Compound (SMILES): CC(C(=O)NO)c1ccccc1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: CPUBMGYGVNFLPZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-MMP9 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 381.45, ALogP 3.8, HBA 4, HBD 2, PSA 83.47, QED 0.52
Compound (SMILES): CC[S@+]([O-])c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1
InChIKey: NCGGCRHITOMNJS-VWLOTQADSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 by [gamma-33-P]ATP based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.44, ALogP 5.8, HBA 3, HBD 0, PSA 49.34, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccccc2C(=O)NO)cc1
InChIKey: QPFIKHZWPMXTRS-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP13 after 4 hrs by fluorimetry
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.33, ALogP 1.65, HBA 5, HBD 2, PSA 92.7, QED 0.66
Compound (SMILES): O=C(NO)c1ccccc1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: MYZHQACPXTZCJY-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of autoactivated human pro-MMP12 after 4 hrs by fluorimetry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 369.4, ALogP 3.43, HBA 5, HBD 2, PSA 92.7, QED 0.53
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)c3ccccc3C(=O)NO)cc2)cc1
InChIKey: OAJUMLCSJOEUON-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP8 after 4 hrs by fluorimetry
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 399.42, ALogP 3.44, HBA 6, HBD 2, PSA 101.93, QED 0.49
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3C(C)C(=O)NO)cc2)cc1
InChIKey: ZCRWOWSOWBMWGI-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP8 after 4 hrs by fluorimetry
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 411.48, ALogP 3.8, HBA 5, HBD 2, PSA 92.7, QED 0.48
Compound (SMILES): C[S+]([O-])c1ccc(Oc2ccc(S(=O)(=O)c3ccccc3C(=O)NO)cc2)cc1
InChIKey: RPBGCJQDVJCGSK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP13 after 4 hrs by fluorimetry
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 431.49, ALogP 3.17, HBA 6, HBD 2, PSA 115.76, QED 0.35
Compound (SMILES): O=C(NO)c1ccccc1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: WQRJSSRVHCJAKB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP13 after 4 hrs by fluorimetry
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 353.4, ALogP 3.31, HBA 4, HBD 2, PSA 83.47, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccccc2CC(=O)O)cc1
InChIKey: BZWDHUMJSSLVCR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant pro-MMP14 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 306.34, ALogP 2.16, HBA 4, HBD 1, PSA 80.67, QED 0.92
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)c3ccccc3CC(=O)O)cc2)cc1
InChIKey: YMAXKJGQKQACFZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP13 after 4 hrs by fluorimetry
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 398.44, ALogP 3.95, HBA 5, HBD 1, PSA 89.9, QED 0.65
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3C(=O)NO)cc2)cc1
InChIKey: OREDIHYKGISTDR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP13 after 4 hrs by fluorimetry
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 383.43, ALogP 3.31, HBA 5, HBD 2, PSA 92.7, QED 0.52
Compound (SMILES): O=C(O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: HGICQEUHJFERNR-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of autoactivated human pro-MMP12 after 4 hrs by fluorimetry
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 352.41, ALogP 3.81, HBA 3, HBD 1, PSA 71.44, QED 0.76
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3CC(=O)O)cc2)cc1
InChIKey: FIPYOKGRSDJCAR-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of autoactivated human pro-MMP12 after 4 hrs by fluorimetry
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 382.44, ALogP 3.82, HBA 4, HBD 1, PSA 80.67, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccccc2CC(=O)NO)cc1
InChIKey: ITWGWXCEGHFMHT-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of autoactivated human pro-MMP12 after 4 hrs by fluorimetry
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 321.35, ALogP 1.58, HBA 5, HBD 2, PSA 92.7, QED 0.64
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)c3ccccc3CC(=O)NO)cc2)cc1
InChIKey: YOMXWXIANUYIMH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP13 after 4 hrs by fluorimetry
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 413.45, ALogP 3.37, HBA 6, HBD 2, PSA 101.93, QED 0.45
Compound (SMILES): CC(C(=O)O)c1ccccc1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: HSMGGAWDRKACFW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-MMP2 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 366.44, ALogP 4.37, HBA 3, HBD 1, PSA 71.44, QED 0.73
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3C(C)C(=O)O)cc2)cc1
InChIKey: XORCBTCEBZUVES-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of autoactivated human pro-MMP12 after 4 hrs by fluorimetry
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 396.46, ALogP 4.38, HBA 4, HBD 1, PSA 80.67, QED 0.67
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1
InChIKey: QIPWTYSOANVUKJ-WZONZLPQSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of adrenergic Alpha-2C receptor
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 428.54, ALogP 4.51, HBA 2, HBD 2, PSA 68.44, QED 0.64
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: IGF1R diphosphorilated was immobilized on a Biacore CM5 chip at 25 degrees C with 2uM K04355 and a flow rate of 30 uL/min using amine coupling at pH 4.50 according to Biacore standard protocol. Data sets were processed and analyzed using the software Biacore 4000 Evaluation. Solvent corrected and double-referenced association and dissociation phase data were fitted to a simple 1:1 interaction model with mass transport limitations
Measurement: Kd = 0.9615 nM (pChEMBL 9.020000457763672)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HIWROFGCKQGFKO-PHIMTYICSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 1004 nM (pChEMBL 6)
Descriptors: MW 287.81, ALogP 3.29, HBA 2, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HIWROFGCKQGFKO-PHIMTYICSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 1004 nM (pChEMBL 6)
Descriptors: MW 287.81, ALogP 3.29, HBA 2, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HIWROFGCKQGFKO-PHIMTYICSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 1004 nM (pChEMBL 6)
Descriptors: MW 287.81, ALogP 3.29, HBA 2, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HIWROFGCKQGFKO-PHIMTYICSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 1004 nM (pChEMBL 6)
Descriptors: MW 287.81, ALogP 3.29, HBA 2, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HIWROFGCKQGFKO-PHIMTYICSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 1004 nM (pChEMBL 6)
Descriptors: MW 287.81, ALogP 3.29, HBA 2, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): CCn1cc2c(nc(NC(=O)Cc3ccc4ccccc4c3)n3nc(-c4ccco4)nc23)n1
InChIKey: DLVDVUCRGYJHFL-UHFFFAOYSA-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 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 437.46, ALogP 4.09, HBA 8, HBD 1, PSA 103.14, QED 0.44
Compound (SMILES): Cn1cc2c(nc(NC(=O)C(c3ccccc3)c3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: ZIPKODOOTJSIEO-UHFFFAOYSA-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 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 449.47, ALogP 4.04, HBA 8, HBD 1, PSA 103.14, QED 0.43
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccc(-c4ccccc4)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: JKQXAKZVTHNFEB-UHFFFAOYSA-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 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 449.47, ALogP 4.12, HBA 8, HBD 1, PSA 103.14, QED 0.42
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)C(c3ccccc3)c3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: PGPVKUCEAXXSDX-UHFFFAOYSA-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 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 505.58, ALogP 5.55, HBA 8, HBD 1, PSA 103.14, QED 0.29
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: CAEIDEVSQAUGPM-UHFFFAOYSA-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 407.82, ALogP 3.11, HBA 8, HBD 1, PSA 103.14, QED 0.49
Compound (SMILES): CCCn1cc2c(nc(NC(=O)C(c3ccccc3)c3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: SPJOIESQTFYCRI-UHFFFAOYSA-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 = 80.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 477.53, ALogP 4.91, HBA 8, HBD 1, PSA 103.14, QED 0.35
Compound (SMILES): O=C(Cc1cccs1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: AZLDXOUTWIDEOW-UHFFFAOYSA-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 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 469.53, ALogP 4.22, HBA 9, HBD 1, PSA 103.14, QED 0.38
Compound (SMILES): CCn1cc2c(nc(NC(=O)Cc3ccsc3)n3nc(-c4ccco4)nc23)n1
InChIKey: JCHVSBJSIWAJIF-UHFFFAOYSA-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 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 393.43, ALogP 3, HBA 9, HBD 1, PSA 103.14, QED 0.49
Compound (SMILES): CCn1cc2c(nc(NC(=O)Cc3cccs3)n3nc(-c4ccco4)nc23)n1
InChIKey: BSHVIZOMKDIGSF-UHFFFAOYSA-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 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 393.43, ALogP 3, HBA 9, HBD 1, PSA 103.14, QED 0.49
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccsc3)n3nc(-c4ccco4)nc23)n1
InChIKey: FPXXLJCAHCXGGB-UHFFFAOYSA-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 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 379.41, ALogP 2.51, HBA 9, HBD 1, PSA 103.14, QED 0.51
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc(-c4ccccc4)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: RGWTYDHLECVCQV-UHFFFAOYSA-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 = 84.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 505.58, ALogP 5.63, HBA 8, HBD 1, PSA 103.14, QED 0.29
Compound (SMILES): O=C(Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12)C(c1ccccc1)c1ccccc1
InChIKey: LWYRFEDQIGXNNB-UHFFFAOYSA-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 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 539.6, ALogP 5.75, HBA 8, HBD 1, PSA 103.14, QED 0.26
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: PNOQQVSGIKLEDH-UHFFFAOYSA-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 = 84.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 539.6, ALogP 5.82, HBA 8, HBD 1, PSA 103.14, QED 0.26
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Cc3ccc(-c4ccccc4)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: SDSLILQCWQPTPZ-UHFFFAOYSA-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 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 477.53, ALogP 4.99, HBA 8, HBD 1, PSA 103.14, QED 0.35
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: CGEFGGKNDMRHFV-UHFFFAOYSA-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 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 407.82, ALogP 3.11, HBA 8, HBD 1, PSA 103.14, QED 0.49
Compound (SMILES): O=C(Cc1ccsc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: LRHLBUAJTSIOMS-UHFFFAOYSA-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 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 469.53, ALogP 4.22, HBA 9, HBD 1, PSA 103.14, QED 0.38
Compound (SMILES): CCn1cc2c(nc(NC(=O)Cc3cccc4ccccc34)n3nc(-c4ccco4)nc23)n1
InChIKey: ZRFQRPBTRKJNBA-UHFFFAOYSA-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 = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 437.46, ALogP 4.09, HBA 8, HBD 1, PSA 103.14, QED 0.44
Compound (SMILES): CCn1cc2c(nc(NC(=O)Cc3ccc(-c4ccccc4)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: JFIOINHSYJAPDF-UHFFFAOYSA-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 = 557 nM (pChEMBL 6.25)
Descriptors: MW 463.5, ALogP 4.6, HBA 8, HBD 1, PSA 103.14, QED 0.39
Compound (SMILES): COc1ccc(CC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: HYCRJTFZZLBVSV-UHFFFAOYSA-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 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 403.4, ALogP 2.46, HBA 9, HBD 1, PSA 112.37, QED 0.48
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc4ccccc4c3)n3nc(-c4ccco4)nc23)n1
InChIKey: KLGDQUYPDOFJCW-UHFFFAOYSA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 479.54, ALogP 5.11, HBA 8, HBD 1, PSA 103.14, QED 0.34
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccc4ccccc4c3)n3nc(-c4ccco4)nc23)n1
InChIKey: URTMGLWEEROVNL-UHFFFAOYSA-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 423.44, ALogP 3.61, HBA 8, HBD 1, PSA 103.14, QED 0.46
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: SIKRTOIHCJZUGH-UHFFFAOYSA-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 = 57.5 nM (pChEMBL 7.239999771118164)
Descriptors: MW 513.56, ALogP 5.31, HBA 8, HBD 1, PSA 103.14, QED 0.31
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Cc3ccc(-c4ccccc4)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: ZGRPHXBYYFJHFB-UHFFFAOYSA-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 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 491.56, ALogP 5.38, HBA 8, HBD 1, PSA 103.14, QED 0.31
Compound (SMILES): COc1c(-c2ccc3c(c2)OCO3)oc2c(ccc3occc32)c1=O
InChIKey: IGFBIJDAWSAJIF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 expressed in Sacchrosomes using 3-cyano-7-ethoxycoumarin as substrate by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 336.3, ALogP 3.94, HBA 6, HBD 0, PSA 71.04, QED 0.55