lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Oc1ccccc1C1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccc(F)c(F)c3)CC2)CC1
InChIKey: NHRXMVNDSUMAIN-OYRHEFFESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 492.63, ALogP 5.22, HBA 4, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): CC(C)Oc1ccccc1C1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccc(F)c(F)c3)CC2)CC1
InChIKey: NHRXMVNDSUMAIN-MEMLXQNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 492.63, ALogP 5.22, HBA 4, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCC(c4ccccc4OC4CC4)CC3)CC2)cc1OC
InChIKey: JFRXSPVSGNWHOD-SZPZYZBQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 514.69, ALogP 4.71, HBA 6, HBD 1, PSA 77.1, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](N3CCC(c4ccccc4OC4CC4)CC3)CC2)cc1OC
InChIKey: JFRXSPVSGNWHOD-HZCBDIJESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 514.69, ALogP 4.71, HBA 6, HBD 1, PSA 77.1, QED 0.52
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N[C@H]1CC[C@@H](N2CCC(c3ccccc3OC3CC3)CC2)CC1
InChIKey: CQABPCACTMBCQC-SZPZYZBQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 519.11, ALogP 5.36, HBA 5, HBD 1, PSA 67.87, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N[C@H]1CC[C@H](N2CCC(c3ccccc3OC3CC3)CC2)CC1
InChIKey: CQABPCACTMBCQC-HZCBDIJESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 519.11, ALogP 5.36, HBA 5, HBD 1, PSA 67.87, QED 0.51
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@H](N2CCC(c3ccccc3OC3CC3)CC2)CC1)c1cc(Cl)ccc1F
InChIKey: LVDRNYWTLKUNNT-OYRHEFFESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 507.07, ALogP 5.49, HBA 4, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](N2CCC(c3ccccc3OC3CC3)CC2)CC1)c1cc(Cl)ccc1F
InChIKey: LVDRNYWTLKUNNT-MEMLXQNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 507.07, ALogP 5.49, HBA 4, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@H](N2CCC(c3ccccc3OC3CC3)CC2)CC1)c1ccc2c(c1)OCO2
InChIKey: ZIIYCNPQTIYWFF-OYRHEFFESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 498.65, ALogP 4.43, HBA 6, HBD 1, PSA 77.1, QED 0.61
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](N2CCC(c3ccccc3OC3CC3)CC2)CC1)c1ccc2c(c1)OCO2
InChIKey: ZIIYCNPQTIYWFF-MEMLXQNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 498.65, ALogP 4.43, HBA 6, HBD 1, PSA 77.1, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCC(c4ccccc4OCC(F)(F)F)CC3)CC2)cc1OC
InChIKey: USIWFTPEBGPOSA-OYRHEFFESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 556.65, ALogP 5.11, HBA 6, HBD 1, PSA 77.1, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](N3CCC(c4ccccc4OCC(F)(F)F)CC3)CC2)cc1OC
InChIKey: USIWFTPEBGPOSA-MEMLXQNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 556.65, ALogP 5.11, HBA 6, HBD 1, PSA 77.1, QED 0.46
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@H](N2CCC(c3ccccc3OCC(F)(F)F)CC2)CC1)c1ccc2c(c1)OCCO2
InChIKey: PPAIEDLGYFCKEB-OYRHEFFESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 554.63, ALogP 4.87, HBA 6, HBD 1, PSA 77.1, QED 0.53
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](N2CCC(c3ccccc3OCC(F)(F)F)CC2)CC1)c1ccc2c(c1)OCCO2
InChIKey: PPAIEDLGYFCKEB-MEMLXQNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 554.63, ALogP 4.87, HBA 6, HBD 1, PSA 77.1, QED 0.53
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N[C@H]1CC[C@@H](N2CCC(c3ccccc3OCC(F)(F)F)CC2)CC1
InChIKey: WDZOSSNSOBKEMP-OYRHEFFESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 561.07, ALogP 5.76, HBA 5, HBD 1, PSA 67.87, QED 0.44
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N[C@H]1CC[C@H](N2CCC(c3ccccc3OCC(F)(F)F)CC2)CC1
InChIKey: WDZOSSNSOBKEMP-MEMLXQNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 561.07, ALogP 5.76, HBA 5, HBD 1, PSA 67.87, QED 0.44
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@H](N2CCC(c3ccccc3OCC(F)(F)F)CC2)CC1)c1cc(Cl)ccc1F
InChIKey: HNTIGZIKHBPAFD-BGYRXZFFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 549.03, ALogP 5.89, HBA 4, HBD 1, PSA 58.64, QED 0.44
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](N2CCC(c3ccccc3OCC(F)(F)F)CC2)CC1)c1cc(Cl)ccc1F
InChIKey: HNTIGZIKHBPAFD-MXVIHJGJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 549.03, ALogP 5.89, HBA 4, HBD 1, PSA 58.64, QED 0.44
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@H](N2CCC(c3ccccc3OCC(F)(F)F)CC2)CC1)c1cccc(OC(F)F)c1
InChIKey: RVPGPLCUKORXKA-BGYRXZFFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 562.6, ALogP 5.7, HBA 5, HBD 1, PSA 67.87, QED 0.4
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](N2CCC(c3ccccc3OCC(F)(F)F)CC2)CC1)c1cccc(OC(F)F)c1
InChIKey: RVPGPLCUKORXKA-MXVIHJGJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 562.6, ALogP 5.7, HBA 5, HBD 1, PSA 67.87, QED 0.4
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@H](N2CCC(c3ccccc3OCC(F)(F)F)CC2)CC1)c1ccc(OC(F)F)cc1
InChIKey: GAFGMUJBSNDSHX-BGYRXZFFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 562.6, ALogP 5.7, HBA 5, HBD 1, PSA 67.87, QED 0.4
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](N2CCC(c3ccccc3OCC(F)(F)F)CC2)CC1)c1ccc(OC(F)F)cc1
InChIKey: GAFGMUJBSNDSHX-MXVIHJGJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 562.6, ALogP 5.7, HBA 5, HBD 1, PSA 67.87, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCC(c4ccccc4OCCF)CC3)CC2)cc1OC
InChIKey: NZOIFXLLVJGITJ-SZPZYZBQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 520.67, ALogP 4.52, HBA 6, HBD 1, PSA 77.1, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](N3CCC(c4ccccc4OCCF)CC3)CC2)cc1OC
InChIKey: NZOIFXLLVJGITJ-HZCBDIJESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 520.67, ALogP 4.52, HBA 6, HBD 1, PSA 77.1, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCC(c4ccccc4OCC(F)F)CC3)CC2)cc1OC
InChIKey: QLLKZBYEHJGRHK-OYRHEFFESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 538.66, ALogP 4.82, HBA 6, HBD 1, PSA 77.1, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](N3CCC(c4ccccc4OCC(F)F)CC3)CC2)cc1OC
InChIKey: QLLKZBYEHJGRHK-MEMLXQNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 538.66, ALogP 4.82, HBA 6, HBD 1, PSA 77.1, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCC(c4ccc(F)cc4OC(C)C)CC3)CC2)cc1OC
InChIKey: FEQSGCAJKJDTEE-ZRZAMGCNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 534.69, ALogP 5.1, HBA 6, HBD 1, PSA 77.1, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](N3CCC(c4ccc(F)cc4OC(C)C)CC3)CC2)cc1OC
InChIKey: FEQSGCAJKJDTEE-YHBQERECSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 534.69, ALogP 5.1, HBA 6, HBD 1, PSA 77.1, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCC(c4cc(F)ccc4OC(C)C)CC3)CC2)cc1OC
InChIKey: AEJCTJSNUNXYQL-ZRZAMGCNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 534.69, ALogP 5.1, HBA 6, HBD 1, PSA 77.1, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](N3CCC(c4cc(F)ccc4OC(C)C)CC3)CC2)cc1OC
InChIKey: AEJCTJSNUNXYQL-YHBQERECSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 534.69, ALogP 5.1, HBA 6, HBD 1, PSA 77.1, QED 0.48
Compound (SMILES): Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(C)c(O)c3c(c1O2)C(O)OC3=O
InChIKey: IEVVSJFLBYOUCJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.29, ALogP 2.01, HBA 9, HBD 3, PSA 139.59, QED 0.39
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)COCC(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: RRKKJYBCPXAJAO-IBGZPJMESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at human C3a receptor in human U937 cells assessed as inhibition of intracellular calcium mobilization
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 412.49, ALogP 1.67, HBA 4, HBD 5, PSA 137.53, QED 0.2
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccc(C(c2ccccc2)c2ccccc2)o1)C(=O)O
InChIKey: KQTJPESSNDKYIC-SFHVURJKSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 434.5, ALogP 2.91, HBA 4, HBD 5, PSA 141.44, QED 0.19
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc2ccccc2c1
InChIKey: RQEOFDOXFRRFQL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD5
Assay: Inhibition of human GAT2 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 344.46, ALogP 4.23, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): N[C@H]1CN(c2ccccc2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: IVJVQIWMSKNSLH-KELGLJHESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 306.33, ALogP 3.43, HBA 2, HBD 1, PSA 29.26, QED 0.86
Compound (SMILES): N[C@H]1CN(c2ccccn2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: UDLMHDTUSOLAEQ-VSLILLSYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 307.32, ALogP 2.82, HBA 3, HBD 1, PSA 42.15, QED 0.87
Compound (SMILES): N[C@H]1CN(c2cccnc2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: NPIANEWSQVCFOL-VAGBGMFXSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 307.32, ALogP 2.82, HBA 3, HBD 1, PSA 42.15, QED 0.87
Compound (SMILES): N[C@H]1CN(c2ccncc2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: MULCWDUWFZLOSS-VAGBGMFXSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 307.32, ALogP 2.82, HBA 3, HBD 1, PSA 42.15, QED 0.87
Compound (SMILES): N[C@H]1CN(c2cccc(C(F)(F)F)n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: CONUNHOVKJDCQS-ZISODDOFSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 375.32, ALogP 3.84, HBA 3, HBD 1, PSA 42.15, QED 0.64
Compound (SMILES): N[C@H]1CN(c2ccc(C(F)(F)F)cn2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: NNWKYDOYHZVIEK-VSLILLSYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 375.32, ALogP 3.84, HBA 3, HBD 1, PSA 42.15, QED 0.64
Compound (SMILES): N[C@H]1CN(c2cc(C(F)(F)F)ccn2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: KGUVBDXDZAZHLE-VSLILLSYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.32, ALogP 3.84, HBA 3, HBD 1, PSA 42.15, QED 0.64
Compound (SMILES): N[C@H]1CN(c2ncccc2C(F)(F)F)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: CADWJQWENTZAOL-HPPVRDKUSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.32, ALogP 3.84, HBA 3, HBD 1, PSA 42.15, QED 0.64
Compound (SMILES): N#Cc1ccc(N2CC[C@H](c3cc(F)c(F)cc3F)[C@@H](N)C2)nc1.O=C(O)C(F)(F)F
InChIKey: GKJJOTCOSXVQNS-VAGBGMFXSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 332.33, ALogP 2.69, HBA 4, HBD 1, PSA 65.94, QED 0.86
Compound (SMILES): N[C@H]1CN(c2ccncn2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: FSKFLKMPIWOAOP-ZISODDOFSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 308.31, ALogP 2.22, HBA 4, HBD 1, PSA 55.04, QED 0.86
Compound (SMILES): N[C@H]1CN(c2ncccn2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: WUHQYUKVTZZZRW-ZISODDOFSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 308.31, ALogP 2.22, HBA 4, HBD 1, PSA 55.04, QED 0.86
Compound (SMILES): N[C@H]1CN(c2cnccn2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: HYUBMAJOGQHBAB-ZISODDOFSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.31, ALogP 2.22, HBA 4, HBD 1, PSA 55.04, QED 0.86
Compound (SMILES): N[C@H]1CN(c2cccnn2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: PBMDWQLXFFGJHO-ZISODDOFSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 308.31, ALogP 2.22, HBA 4, HBD 1, PSA 55.04, QED 0.86
Compound (SMILES): N[C@H]1CN(c2ccc3ccccc3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: RUWXVUMRDSFFMO-WJKBNZMCSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 357.38, ALogP 3.97, HBA 3, HBD 1, PSA 42.15, QED 0.71
Compound (SMILES): N[C@H]1CN(c2nccc3ccccc23)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: QDYKKTLCVVYDPC-MQZJHDQISA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.38, ALogP 3.97, HBA 3, HBD 1, PSA 42.15, QED 0.71
Compound (SMILES): N[C@H]1CN(c2ccc3nccnc3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: GHWMAWDXJYSYFD-VSLILLSYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 359.36, ALogP 2.76, HBA 5, HBD 1, PSA 67.93, QED 0.71
Compound (SMILES): N[C@H]1CN(c2cnc3ccccc3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: WXQZKVHARJWQFP-VAGBGMFXSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 358.37, ALogP 3.37, HBA 4, HBD 1, PSA 55.04, QED 0.71
Compound (SMILES): N[C@H]1CN(c2cnc3cccnc3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: AICIFSQZGFATRY-VSLILLSYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.36, ALogP 2.76, HBA 5, HBD 1, PSA 67.93, QED 0.71
Compound (SMILES): N[C@H]1CN(c2cnc3cncnc3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: XYPOLCNAJJWAOC-ZISODDOFSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.34, ALogP 2.16, HBA 6, HBD 1, PSA 80.82, QED 0.71
Compound (SMILES): N[C@H]1CN(c2cnc3nccnc3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: PIEXNIGLPPKBCB-ZISODDOFSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.34, ALogP 2.16, HBA 6, HBD 1, PSA 80.82, QED 0.71
Compound (SMILES): N[C@H]1CN(c2ccc3nc(C(F)(F)F)cn3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: XQRYIDFICUZUCC-ZISODDOFSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 415.34, ALogP 3.49, HBA 5, HBD 1, PSA 59.45, QED 0.51
Compound (SMILES): N[C@H]1CN(c2ccc3nc(C(F)(F)F)nn3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: MLBRTXPPNAPIAQ-LXOGKALOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.33, ALogP 2.88, HBA 6, HBD 1, PSA 72.34, QED 0.51
Compound (SMILES): N[C@H]1CN(c2ccn3cnnc3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: ORGXTZPFPRNKMX-ZISODDOFSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 348.33, ALogP 1.86, HBA 6, HBD 1, PSA 72.34, QED 0.72
Compound (SMILES): Cn1c(C2CC2)nc2ccc(N3CC[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)nc21.O=C(O)C(F)(F)F
InChIKey: BGYZSECUUWEALQ-KELGLJHESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 401.44, ALogP 3.58, HBA 5, HBD 1, PSA 59.97, QED 0.68
Compound (SMILES): N[C@H]1CN(c2ccc3ncnc(C4CC4)c3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: JAGNYSSSEOTDHL-KELGLJHESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 399.42, ALogP 3.64, HBA 5, HBD 1, PSA 67.93, QED 0.68
Compound (SMILES): Cc1nc2ccc(N3CC[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)nc2c(=O)[nH]1.O=C(O)C(F)(F)F
InChIKey: AEEYKPOJIAICFI-VSLILLSYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.38, ALogP 2.37, HBA 5, HBD 2, PSA 87.9, QED 0.66
Compound (SMILES): N[C@H]1CN(c2ccc3nc(=O)ccn3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: ZMZOWEYHRIPTME-VSLILLSYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 375.35, ALogP 1.83, HBA 6, HBD 1, PSA 76.52, QED 0.69
Compound (SMILES): Cc1cc(=O)n2nc(N3CC[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)ccc2n1.O=C(O)C(F)(F)F
InChIKey: UTIMGMKFVZLQEX-VAGBGMFXSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.38, ALogP 2.14, HBA 6, HBD 1, PSA 76.52, QED 0.68
Compound (SMILES): Cn1nc2ccc(N3CC[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)nn2c1=O.O=C(O)C(F)(F)F
InChIKey: KOJLEIPIQAYEJG-ZISODDOFSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.36, ALogP 1.17, HBA 7, HBD 1, PSA 81.45, QED 0.68
Compound (SMILES): N[C@H]1CN(c2ccc3nncn3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: SURWRAFGRXAHFN-ZISODDOFSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.33, ALogP 1.86, HBA 6, HBD 1, PSA 72.34, QED 0.72
Compound (SMILES): Cc1nnc2ccc(N3CC[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)nn12.O=C(O)C(F)(F)F
InChIKey: ITPLNQPRWKTJNI-VSLILLSYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.36, ALogP 2.17, HBA 6, HBD 1, PSA 72.34, QED 0.71
Compound (SMILES): CCc1nnc2ccc(N3CC[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)nn12.O=C(O)C(F)(F)F
InChIKey: UEGJNIVVDFPHAO-VSLILLSYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 376.39, ALogP 2.43, HBA 6, HBD 1, PSA 72.34, QED 0.71
Compound (SMILES): N[C@H]1CN(c2ccc3nnc(C(F)(F)F)n3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: PUTOWLFHJOVWJU-LXOGKALOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 416.33, ALogP 2.88, HBA 6, HBD 1, PSA 72.34, QED 0.51
Compound (SMILES): N[C@H]1CN(c2ccc3nnc(-c4ccc(F)cc4)n3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: SJQFUPOKXCOQPM-MQZJHDQISA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.42, ALogP 3.67, HBA 6, HBD 1, PSA 72.34, QED 0.39
Compound (SMILES): Oc1c(O)c(Br)c(Cc2c(Br)c(O)c(O)c(Br)c2Br)c(Br)c1Br
InChIKey: AMKNSMNMEAMKDN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 using OMFP as substrate after 3 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 705.61, ALogP 6.67, HBA 4, HBD 4, PSA 80.92, QED 0.21
Compound (SMILES): COc1cc([C@@H]2[C@@H](C)[C@H](C)[C@H]2c2ccc(O)c(OC)c2)ccc1O
InChIKey: QDBUCXMBHJMGCN-HIGYNYDNSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans recombinant Nce103 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 328.41, ALogP 4.27, HBA 4, HBD 2, PSA 58.92, QED 0.88
Compound (SMILES): COc1cc(C[C@@H](C)[C@H](C)Cc2ccc(O)c(OC)c2)ccc1O
InChIKey: ADFOLUXMYYCTRR-ZIAGYGMSSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans recombinant Nce103 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 330.42, ALogP 4.17, HBA 4, HBD 2, PSA 58.92, QED 0.8
Compound (SMILES): N#CCCN1CCN(CCC#N)CC1
InChIKey: QXQYJEMSNUMUPO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 192.27, ALogP 0.43, HBA 4, HBD 0, PSA 54.06, QED 0.65
Compound (SMILES): Cc1ccc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2ccc(F)cc2)cc1C(=O)O
InChIKey: YNGYDYOYWOAUDY-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of human recombinant TP receptor expressed in CHO cells by calcium mobilisation assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 449.91, ALogP 6.83, HBA 3, HBD 1, PSA 51.46, QED 0.35
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3ncccc3c2=O)cc1
InChIKey: WQTKNBPCJKRYPA-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 603.6, ALogP 5.81, HBA 8, HBD 0, PSA 99.44, QED 0.2
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2
InChIKey: BEZPESQLRYMCPE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.45, ALogP 4.12, HBA 5, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1cccs1
InChIKey: VJFZNWZNGQFKCT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 307.4, ALogP 3.64, HBA 4, HBD 2, PSA 66.4, QED 0.91
Compound (SMILES): Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIKey: QJZRFPJCWMNVAV-HHHXNRCGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 517.07, ALogP 5.59, HBA 5, HBD 1, PSA 81.22, QED 0.31
Compound (SMILES): O=c1[nH]c(N2CCC(c3ccccc3)CC2)c(Cc2cccc(Cl)c2)c(=O)[nH]1
InChIKey: IRZVQRHERMOSEM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from progesterone receptor
Measurement: Ki = 7050 nM (pChEMBL 5.150000095367432)
Descriptors: MW 395.89, ALogP 3.69, HBA 3, HBD 2, PSA 68.96, QED 0.71
Compound (SMILES): CC(c1ccccc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: PKTJCXJTMHJHNK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membranes
Measurement: Ki = 6265 nM (pChEMBL 5.199999809265137)
Descriptors: MW 281.4, ALogP 3.73, HBA 2, HBD 1, PSA 23.47, QED 0.93
Compound (SMILES): CCC(c1ccccc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: YUOJNJIUXXIUHY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membranes
Measurement: Ki = 2298 nM (pChEMBL 5.639999866485596)
Descriptors: MW 295.43, ALogP 4.12, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CCCC(c1ccccc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: HVKSQGJIDXVAKX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membranes
Measurement: Ki = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 309.45, ALogP 4.51, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CCCCC(c1ccccc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: WQECIXIOLXNRTH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membranes
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 323.48, ALogP 4.9, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): CCCCCC(c1ccccc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: AHZUGQDNSYDLNN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membranes
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 337.51, ALogP 5.29, HBA 2, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): CC(C)CCC(c1ccccc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: KNZCONNAMIYGMW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membranes
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 337.51, ALogP 5.15, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CCCCCCC(c1ccccc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: VSTFKYJXYVRGDG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membranes
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 351.53, ALogP 5.68, HBA 2, HBD 1, PSA 23.47, QED 0.62
Compound (SMILES): OC1(c2ccccc2)CCN(C(c2ccccc2)C2CCCC2)CC1
InChIKey: FGNMLUGWZPUAMP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membranes
Measurement: Ki = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 335.49, ALogP 4.9, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): OC1(c2ccccc2)CCN(C(Cc2ccccc2)c2ccccc2)CC1
InChIKey: FEOIETAFCTYQIE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membranes
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 357.5, ALogP 4.95, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): COCC(c1ccccc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: QGTSAVPZRGXSBO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membranes
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 311.43, ALogP 3.36, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CCOCC(c1ccccc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: ZZEVNYNMIVJANK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membranes
Measurement: Ki = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 325.45, ALogP 3.75, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): O=C(Nc1c(F)cccc1F)C(c1ccccc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: ZAXWEHCCAIIFBR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membranes
Measurement: Ki = 3736 nM (pChEMBL 5.429999828338623)
Descriptors: MW 422.48, ALogP 4.63, HBA 3, HBD 2, PSA 52.57, QED 0.63
Compound (SMILES): OC1(c2ccccc2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: PMLFKOKTRMHUPA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 343.47, ALogP 4.76, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): OC1(c2ccccc2)CCN(C(c2ccccc2)c2ccccn2)CC1
InChIKey: QSLDTFSIHIFQFN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membranes
Measurement: Ki = 9324 nM (pChEMBL 5.03000020980835)
Descriptors: MW 344.46, ALogP 4.15, HBA 3, HBD 1, PSA 36.36, QED 0.77
Compound (SMILES): OC1(c2ccccc2)CCN(C(c2ccccc2)c2cccnc2)CC1
InChIKey: MEUYOYHIZBZUGT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membranes
Measurement: Ki = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 344.46, ALogP 4.15, HBA 3, HBD 1, PSA 36.36, QED 0.77
Compound (SMILES): OC1(c2ccccc2)CCN(C(c2ccccc2)c2cccs2)CC1
InChIKey: AEUSAZUUXLNHOA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membranes
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 349.5, ALogP 4.82, HBA 3, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): Cc1cccc(C(c2ccccc2)N2CCC(O)(c3ccccc3)CC2)c1
InChIKey: ODFDCTDNLNJAAY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membranes
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 357.5, ALogP 5.07, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): Cc1ccc(C(c2ccccc2)N2CCC(O)(c3ccccc3)CC2)cc1
InChIKey: RKHFFYFBKRWGAL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membranes
Measurement: Ki = 3728 nM (pChEMBL 5.429999828338623)
Descriptors: MW 357.5, ALogP 5.07, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): OC1(c2ccccc2)CCN(C(c2ccccc2)c2ccccc2C(F)(F)F)CC1
InChIKey: VBFYXOKBNYPBSS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membranes
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 411.47, ALogP 5.78, HBA 2, HBD 1, PSA 23.47, QED 0.59
Compound (SMILES): OC1(c2ccccc2)CCN(C(c2ccccc2)c2cccc(C(F)(F)F)c2)CC1
InChIKey: CXKJTTFMVSISJF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membranes
Measurement: Ki = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 411.47, ALogP 5.78, HBA 2, HBD 1, PSA 23.47, QED 0.59
Compound (SMILES): OC1(c2ccccc2)CCN(C(c2ccccc2)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: GTMJMDBNWVOYOR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membranes
Measurement: Ki = 1207 nM (pChEMBL 5.920000076293945)
Descriptors: MW 411.47, ALogP 5.78, HBA 2, HBD 1, PSA 23.47, QED 0.59
Compound (SMILES): CCc1ccccc1C(c1ccccc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: KGIQHUIJGWLRHH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membranes
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 371.52, ALogP 5.32, HBA 2, HBD 1, PSA 23.47, QED 0.66
Compound (SMILES): OC1(c2ccccc2)CCN(C(c2ccccc2)c2ccccc2Cl)CC1
InChIKey: AYGQBTFSCJJCQP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membranes
Measurement: Ki = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 377.92, ALogP 5.41, HBA 2, HBD 1, PSA 23.47, QED 0.66
Compound (SMILES): OC1(c2ccccc2)CCN(C(c2ccccc2)c2cccc(Cl)c2)CC1
InChIKey: CBDYMAGHGCBOIN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membranes
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 377.92, ALogP 5.41, HBA 2, HBD 1, PSA 23.47, QED 0.66
Compound (SMILES): OC1(c2ccccc2)CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: SOLFPCMRRJJYRY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membranes
Measurement: Ki = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 377.92, ALogP 5.41, HBA 2, HBD 1, PSA 23.47, QED 0.66
Compound (SMILES): OC1(c2ccccc2)CCN(C(c2ccccc2)c2ccccc2F)CC1
InChIKey: UUVPAMPYCDXAEZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membranes
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 361.46, ALogP 4.9, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): OC1(c2ccccc2)CCN(C(c2ccccc2)c2ccccc2Br)CC1
InChIKey: JTMATQKFBDAKLY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membranes
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 422.37, ALogP 5.52, HBA 2, HBD 1, PSA 23.47, QED 0.6
Compound (SMILES): OC1(c2ccccc2)CCN(C(c2ccccc2)c2ccc(Br)cc2)CC1
InChIKey: YOAVUYWZADOFCT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membranes
Measurement: Ki = 2449 nM (pChEMBL 5.610000133514404)
Descriptors: MW 422.37, ALogP 5.52, HBA 2, HBD 1, PSA 23.47, QED 0.6
Compound (SMILES): COc1ccccc1C(c1ccccc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: DFUCPZAAMSSVDD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membranes
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 373.5, ALogP 4.77, HBA 3, HBD 1, PSA 32.7, QED 0.7
Compound (SMILES): OCc1ccccc1C(c1ccccc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: CTRHVTATDSKVGA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membranes
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 373.5, ALogP 4.25, HBA 3, HBD 2, PSA 43.7, QED 0.7
Compound (SMILES): O=C(O)c1ccccc1C(c1ccccc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: TWUUONUASYAYNH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membranes
Measurement: Ki = 2864 nM (pChEMBL 5.539999961853027)
Descriptors: MW 387.48, ALogP 4.46, HBA 3, HBD 2, PSA 60.77, QED 0.68
Compound (SMILES): Cc1ccccc1C(c1ccccc1C)N1CCC(O)(c2ccccc2)CC1
InChIKey: MHYKPRJMOSXVFG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membranes
Measurement: Ki = 2147 nM (pChEMBL 5.670000076293945)
Descriptors: MW 371.52, ALogP 5.38, HBA 2, HBD 1, PSA 23.47, QED 0.67
Compound (SMILES): OC1(c2ccccc2)CCN(C(c2ccccc2Cl)c2ccccc2Cl)CC1
InChIKey: VYRHTEGFBOSTMB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membranes
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 412.36, ALogP 6.07, HBA 2, HBD 1, PSA 23.47, QED 0.56
Compound (SMILES): OC1(c2ccccc2)CCN(C(c2ccccc2F)c2ccccc2F)CC1
InChIKey: OIIFNPJMKAMCSP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membranes
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 379.45, ALogP 5.04, HBA 2, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): OC1(c2ccccc2)CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: IJRALPJTKYGSIJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membranes
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 379.45, ALogP 5.04, HBA 2, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): COc1ccccc1C(c1ccccc1OC)N1CCC(O)(c2ccccc2)CC1
InChIKey: MEIKCNSXEAPYGM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membranes
Measurement: Ki = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 403.52, ALogP 4.78, HBA 4, HBD 1, PSA 41.93, QED 0.64
Compound (SMILES): COc1ccc(C(c2ccc(OC)cc2)N2CCC(O)(c3ccccc3)CC2)cc1
InChIKey: MNSWUSPDBOEDFB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membranes
Measurement: Ki = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 403.52, ALogP 4.78, HBA 4, HBD 1, PSA 41.93, QED 0.64
Compound (SMILES): COC1(c2ccccc2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: ULOWZIQCEGBTDH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membranes
Measurement: Ki = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 357.5, ALogP 5.41, HBA 2, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): CCOC1(c2ccccc2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: HFALMYBPBZADRA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membranes
Measurement: Ki = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 371.52, ALogP 5.8, HBA 2, HBD 0, PSA 12.47, QED 0.54
Compound (SMILES): CCCOC1(c2ccccc2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: RCNHZINTASPDKK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membranes
Measurement: Ki = 1649 nM (pChEMBL 5.78000020980835)
Descriptors: MW 385.55, ALogP 6.19, HBA 2, HBD 0, PSA 12.47, QED 0.48
Compound (SMILES): c1ccc(COC2(c3ccccc3)CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: KSNUQMXXRSKFOM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membranes
Measurement: Ki = 21455 nM (pChEMBL 4.670000076293945)
Descriptors: MW 433.6, ALogP 6.98, HBA 2, HBD 0, PSA 12.47, QED 0.31
Compound (SMILES): Cc1ccccc1C(c1ccccc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: GBDUIWBXAKZJPC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membranes
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 357.5, ALogP 5.07, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: BDTGEWQPSASMAZ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4946 nM (pChEMBL 5.306000232696533)
Descriptors: MW 418.45, ALogP 2.45, HBA 5, HBD 3, PSA 109.42, QED 0.53
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NCC3(C)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: FABNMTMBXQFDAV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4946 nM (pChEMBL 5.306000232696533)
Descriptors: MW 454.51, ALogP 2, HBA 6, HBD 3, PSA 126.49, QED 0.47
Compound (SMILES): Cc1cc(COc2ccc(C(=O)Nc3ccccc3C3NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: IKRKDUGQVRSGJX-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Binding affinity to MMP7
Measurement: Ki > 6368 nM (pChEMBL 5.196000099182129)
Descriptors: MW 466.5, ALogP 4.26, HBA 5, HBD 3, PSA 109.42, QED 0.37
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCc3n[nH]c(=O)[nH]3)cc2)c2ccccc2n1
InChIKey: HGNMRIKSORWTLJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4946 nM (pChEMBL 5.306000232696533)
Descriptors: MW 389.42, ALogP 2.46, HBA 5, HBD 3, PSA 112.76, QED 0.47
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NCc3n[nH]c(=O)[nH]3)cc2)c2ccccc2n1
InChIKey: GQLPTZZPKXZFQR-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Binding affinity to MMP7
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 425.47, ALogP 2.01, HBA 6, HBD 3, PSA 129.83, QED 0.42
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3c3n[nH]c(=O)[nH]3)cc2)c2ccccc2n1
InChIKey: SBINJYYFUVHVNU-UPVQGACJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4946 nM (pChEMBL 5.306000232696533)
Descriptors: MW 544.61, ALogP 3.67, HBA 7, HBD 3, PSA 142.3, QED 0.34