lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](N3CCC(c4ccccc4OC4CC4)CC3)CC2)cc1OC
InChIKey: JFRXSPVSGNWHOD-HZCBDIJESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic alpha-1d receptor
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
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: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic alpha-1d receptor
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
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: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic alpha-1d receptor
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
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: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic alpha-1d receptor
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
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: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic alpha-1d receptor
Measurement: Ki = 32 nM (pChEMBL 7.5)
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: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic alpha-1d receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
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: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic alpha-1d receptor
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
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: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic alpha-1d receptor
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
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: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic alpha-1d receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
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: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic alpha-1d receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
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: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic alpha-1d receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
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: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic alpha-1d receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
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: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic alpha-1d receptor
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
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: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic alpha-1d receptor
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
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: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic alpha-1d receptor
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
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: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic alpha-1d receptor
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
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: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic alpha-1d receptor
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
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: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic alpha-1d receptor
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
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: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic alpha-1d receptor
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
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: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic alpha-1d receptor
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
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: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic alpha-1d receptor
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
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: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic alpha-1d receptor
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
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: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic alpha-1d receptor
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
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: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic alpha-1d receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
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: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic alpha-1d receptor
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
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: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic alpha-1d receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
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: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic alpha-1d receptor
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
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: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
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: Displacement of [125I-C3a] from C3a receptor in human PBMC by scintillation counting
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 434.5, ALogP 2.91, HBA 4, HBD 5, PSA 141.44, QED 0.19
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cccc2ccccc12
InChIKey: OTJSLBRSNLJVPH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2L receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 344.46, ALogP 4.23, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc2ccccc2c1
InChIKey: RQEOFDOXFRRFQL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
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(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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
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(c2ccc3ccccc3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: RUWXVUMRDSFFMO-WJKBNZMCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 10000 nM (pChEMBL 5)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 10000 nM (pChEMBL 5)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
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(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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
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 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 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): Oc1c(O)c(Br)c(COCc2c(Br)c(O)c(O)c(Br)c2Br)c(Br)c1Br
InChIKey: BRLKFLGNILMDCZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) measured by MAO-GloTM method
Measurement: IC50 = 89310 nM (pChEMBL 4.050000190734863)
Descriptors: MW 735.64, ALogP 6.8, HBA 5, HBD 4, PSA 90.15, 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: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant Rv1284 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
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: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant Rv1284 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 330.42, ALogP 4.17, HBA 4, HBD 2, PSA 58.92, QED 0.8
Compound (SMILES): N#CCCN1CCNCC1
InChIKey: MVOFPBMQTXKONX-UHFFFAOYSA-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 139.2, ALogP -0.19, HBA 3, HBD 1, PSA 39.06, QED 0.58
Compound (SMILES): N#CCCN1CCN(CCC#N)CC1
InChIKey: QXQYJEMSNUMUPO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 192.27, ALogP 0.43, HBA 4, HBD 0, PSA 54.06, QED 0.65
Compound (SMILES): Nc1cccc(-c2c(Cl)nc(NC3CCC3)c(=O)n2CC(=O)NCc2ccccc2)c1
InChIKey: HFKPIILZWZGLCQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor 2a
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 437.93, ALogP 3.43, HBA 6, HBD 3, PSA 102.04, QED 0.49
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)c(F)c1
InChIKey: OFFWLPCVTAWCJD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor 2a
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 497.96, ALogP 2.85, HBA 7, HBD 5, PSA 151.91, QED 0.18
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)cc1F
InChIKey: ZQXGBCBLFLYMJM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor 2a
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 497.96, ALogP 2.85, HBA 7, HBD 5, PSA 151.91, QED 0.18
Compound (SMILES): N=C(N)c1c(O)c(F)c(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)c(F)c1F
InChIKey: VSRRLBVLXXXOPX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor 2a
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 549.94, ALogP 2.83, HBA 8, HBD 6, PSA 172.14, QED 0.11
Compound (SMILES): N=C(N)c1c(F)c(F)c(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)c(F)c1F
InChIKey: RDSBBUCRKDZPJU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor 2a
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 551.93, ALogP 3.27, HBA 7, HBD 5, PSA 151.91, QED 0.1
Compound (SMILES): Cc1ccc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2ccc(F)cc2)cc1C(=O)O
InChIKey: YNGYDYOYWOAUDY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of human recombinant EP3 receptor expressed in CHO cells by calcium mobilisation assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
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)nc3ccccc3c2=O)cc1
InChIKey: XNXWOIMDVSPJGZ-JOCHJYFZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity against human CXCR3 expressed in human PBMC assessed as inhibition of cell migration in response to ITAC in plasma
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 602.61, ALogP 6.41, HBA 7, HBD 0, PSA 86.55, QED 0.18
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome
Measurement: IC50 = 560 nM (pChEMBL 6.25)
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: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
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: 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 = 12589.3 nM (pChEMBL 4.900000095367432)
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: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction of MT-stimulated ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
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(Cc2ccccc2)c(=O)[nH]1
InChIKey: QKBURCBWLIXXPH-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from mineralocorticoid receptor expressed in Sf9 cells
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 361.45, ALogP 3.04, HBA 3, HBD 2, PSA 68.96, QED 0.75
Compound (SMILES): O=c1[nH]c(N2CCC(c3ccccc3)CC2)c(Cc2ccccc2Cl)c(=O)[nH]1
InChIKey: ZBJXBIMZENDRKV-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from mineralocorticoid receptor expressed in Sf9 cells
Measurement: Ki = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 395.89, ALogP 3.69, HBA 3, HBD 2, PSA 68.96, QED 0.71
Compound (SMILES): O=c1[nH]c(N2CCC(c3ccccc3)CC2)c(Cc2cccc(Cl)c2)c(=O)[nH]1
InChIKey: IRZVQRHERMOSEM-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from mineralocorticoid receptor expressed in Sf9 cells
Measurement: Ki = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 395.89, ALogP 3.69, HBA 3, HBD 2, PSA 68.96, QED 0.71
Compound (SMILES): O=c1[nH]c(N2CCC(c3cccc(Cl)c3)CC2)c(Cc2ccccc2)c(=O)[nH]1
InChIKey: IYIBSFQMWALFFX-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from mineralocorticoid receptor expressed in Sf9 cells
Measurement: Ki = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 395.89, ALogP 3.69, HBA 3, HBD 2, PSA 68.96, QED 0.71
Compound (SMILES): COc1cccc(C2CCN(c3[nH]c(=O)[nH]c(=O)c3Cc3ccccc3)CC2)c1
InChIKey: NUWSZYDKNVZTCJ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from mineralocorticoid receptor expressed in Sf9 cells
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 391.47, ALogP 3.05, HBA 4, HBD 2, PSA 78.19, QED 0.7
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)cc1O
InChIKey: UZLBISOFSAIAQU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor 2a
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 495.97, ALogP 2.42, HBA 8, HBD 6, PSA 172.14, QED 0.16
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)c(C(F)(F)F)c1
InChIKey: RXJICFAZSFAWGS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor 2a
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 547.97, ALogP 3.73, HBA 7, HBD 5, PSA 151.91, QED 0.16
Compound (SMILES): CC(c1ccccc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: PKTJCXJTMHJHNK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membranes
Measurement: Ki = 4149 nM (pChEMBL 5.380000114440918)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membranes
Measurement: Ki = 20890 nM (pChEMBL 4.679999828338623)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membranes
Measurement: Ki = 4126 nM (pChEMBL 5.380000114440918)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membranes
Measurement: Ki = 441 nM (pChEMBL 6.360000133514404)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membranes
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membranes
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membranes
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membranes
Measurement: Ki = 5323 nM (pChEMBL 5.269999980926514)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membranes
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membranes
Measurement: Ki = 32960 nM (pChEMBL 4.480000019073486)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membranes
Measurement: Ki = 15250 nM (pChEMBL 4.820000171661377)
Descriptors: MW 325.45, ALogP 3.75, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): COC(=O)C(c1ccccc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: QESUWOVHACTYFJ-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 = 59810 nM (pChEMBL 4.21999979019165)
Descriptors: MW 325.41, ALogP 2.88, HBA 4, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): O=C(Nc1c(F)cccc1F)C(c1ccccc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: ZAXWEHCCAIIFBR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membranes
Measurement: Ki = 22295 nM (pChEMBL 4.650000095367432)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membranes
Measurement: Ki = 21890 nM (pChEMBL 4.659999847412109)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membranes
Measurement: Ki = 10920 nM (pChEMBL 4.960000038146973)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membranes
Measurement: Ki = 7845 nM (pChEMBL 5.110000133514404)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membranes
Measurement: Ki = 2437 nM (pChEMBL 5.610000133514404)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membranes
Measurement: Ki = 9365 nM (pChEMBL 5.03000020980835)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membranes
Measurement: Ki = 1271 nM (pChEMBL 5.900000095367432)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membranes
Measurement: Ki = 7355 nM (pChEMBL 5.130000114440918)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membranes
Measurement: Ki = 10124 nM (pChEMBL 5)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membranes
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membranes
Measurement: Ki = 1674 nM (pChEMBL 5.78000020980835)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membranes
Measurement: Ki = 3029 nM (pChEMBL 5.519999980926514)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membranes
Measurement: Ki = 1431 nM (pChEMBL 5.840000152587891)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membranes
Measurement: Ki = 2945 nM (pChEMBL 5.53000020980835)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membranes
Measurement: Ki = 2110 nM (pChEMBL 5.679999828338623)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membranes
Measurement: Ki = 4458 nM (pChEMBL 5.349999904632568)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membranes
Measurement: Ki = 975 nM (pChEMBL 6.010000228881836)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membranes
Measurement: Ki = 1977 nM (pChEMBL 5.699999809265137)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membranes
Measurement: Ki = 5791 nM (pChEMBL 5.239999771118164)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membranes
Measurement: Ki = 1665 nM (pChEMBL 5.78000020980835)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membranes
Measurement: Ki = 1783 nM (pChEMBL 5.75)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membranes
Measurement: Ki = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 379.45, ALogP 5.04, HBA 2, HBD 1, PSA 23.47, QED 0.69