lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H]1CNC(=S)N1C[C@H](Cc1ccccc1)N(C)CCN(C)CCN1C[C@H](Cc2ccc(O)cc2)N(C)C1=S
InChIKey: QEFCVWSEUQCQRR-DTXPUJKBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane by liquid scintillation counting analysis
Measurement: Ki = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 610.94, ALogP 3.92, HBA 5, HBD 2, PSA 48.46, QED 0.29
Compound (SMILES): CN[C@H](CNCC(=O)N(C)CCN(C)[C@H](CN[C@H](CN)CC(C)C)Cc1ccccc1)Cc1ccc(O)cc1
InChIKey: HVVQAODTNPSZIV-AWCRTANDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane by liquid scintillation counting analysis
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 540.8, ALogP 2.08, HBA 7, HBD 5, PSA 105.89, QED 0.19
Compound (SMILES): CC(C)C[C@H]1CNC(=O)C(=O)N1C[C@H](Cc1ccccc1)N(C)CCN(C)CCN1C[C@H](Cc2ccc(O)cc2)N(C)C(=O)C1=O
InChIKey: GWTIDZRIQLPICL-DTXPUJKBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane by liquid scintillation counting analysis
Measurement: Ki = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 634.82, ALogP 1.45, HBA 7, HBD 2, PSA 116.74, QED 0.29
Compound (SMILES): CC(C)C[C@H]1CNCCN1C[C@H](Cc1ccccc1)N(C)CCN(C)CCN1CCN(C)[C@@H](Cc2ccc(O)cc2)C1
InChIKey: BMIIPPUBQBUEIY-AFEGWXKPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane by liquid scintillation counting analysis
Measurement: Ki = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 578.89, ALogP 3.35, HBA 7, HBD 2, PSA 48.46, QED 0.34
Compound (SMILES): CC(C)C[C@H]1CNC(=S)N1C[C@H](Cc1ccccc1)N(C)CCN1CCN(C[C@H](Cc2ccc(O)cc2)N(C)C)C1=S
InChIKey: ADAXCPMJPLKMTK-DTXPUJKBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane by liquid scintillation counting analysis
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 610.94, ALogP 3.92, HBA 5, HBD 2, PSA 48.46, QED 0.29
Compound (SMILES): CC(C)C[C@H]1CNC(=N)N1C[C@H](Cc1ccccc1)N(C)CCN1CCN(C[C@H](Cc2ccc(O)cc2)N(C)C)C1=N
InChIKey: HGZBQYDRJAWECA-DTXPUJKBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane by liquid scintillation counting analysis
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 576.83, ALogP 3.22, HBA 5, HBD 4, PSA 96.16, QED 0.26
Compound (SMILES): CC(C)C[C@H]1CNCCN1C[C@H](Cc1ccccc1)N(C)CCN1CCN(C[C@H](Cc2ccc(O)cc2)N(C)C)CC1
InChIKey: GBNMYUZOTLXVJH-AFEGWXKPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane by liquid scintillation counting analysis
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 578.89, ALogP 3.35, HBA 7, HBD 2, PSA 48.46, QED 0.34
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: UXWFZQUFDPBSBZ-DUNLCCOXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane by liquid scintillation counting analysis
Measurement: Ki = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 565.72, ALogP 1.6, HBA 6, HBD 4, PSA 145.07, QED 0.29
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)O[C@@H](C)C(F)(F)F)CC2)c1F
InChIKey: LDCKFNQAGLBTSF-LBPRGKRZSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Inhibition of rat GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 522.48, ALogP 3.45, HBA 9, HBD 0, PSA 120.81, QED 0.53
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)OC3(C)CC3)CC2)c1F
InChIKey: TZEYAXGGRICVIJ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Inhibition of rat GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 480.52, ALogP 3.05, HBA 9, HBD 0, PSA 120.81, QED 0.61
Compound (SMILES): CCC1(OC(=O)N2CCC(Oc3ncnc(Oc4ccc(S(C)(=O)=O)nc4C)c3F)CC2)CC1
InChIKey: QERCQWHYIRCFHH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Inhibition of rat GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 494.55, ALogP 3.44, HBA 9, HBD 0, PSA 120.81, QED 0.57
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)OC3COC3)CC2)c1F
InChIKey: IQPVRLQWKHOOJZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Inhibition of rat GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 482.49, ALogP 1.89, HBA 10, HBD 0, PSA 130.04, QED 0.6
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)OC3(C(F)(F)F)CCC3)CC2)c1F
InChIKey: WXSAQQXPZAGYLD-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Inhibition of rat GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 63.3 nM (pChEMBL 7.199999809265137)
Descriptors: MW 548.52, ALogP 3.98, HBA 9, HBD 0, PSA 120.81, QED 0.49
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)OC3(C(F)(F)F)COC3)CC2)c1F
InChIKey: PMXJGYIIFVVUMX-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Inhibition of rat GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 550.49, ALogP 2.83, HBA 10, HBD 0, PSA 130.04, QED 0.5
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)SC(C)C)CC2)c1F
InChIKey: DHWFLNNSKHQRKL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Inhibition of rat GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 484.58, ALogP 3.62, HBA 9, HBD 0, PSA 111.58, QED 0.61
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)SC(C)(C)C)CC2)c1F
InChIKey: CFNBQAHYEWRUHT-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Inhibition of rat GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 498.6, ALogP 4.01, HBA 9, HBD 0, PSA 111.58, QED 0.6
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)SC3CC3)CC2)c1F
InChIKey: GSUTYUFKAGTCBT-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Inhibition of rat GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 482.56, ALogP 3.37, HBA 9, HBD 0, PSA 111.58, QED 0.61
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)SC3(C)CC3)CC2)c1F
InChIKey: PMXPFGAJPBGCFN-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Inhibition of rat GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 496.59, ALogP 3.76, HBA 9, HBD 0, PSA 111.58, QED 0.59
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)SC3CCC3)CC2)c1F
InChIKey: ITAGQYIEAGLAHJ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Inhibition of rat GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 77.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 496.59, ALogP 3.76, HBA 9, HBD 0, PSA 111.58, QED 0.59
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=S)OC(C)C)CC2)c1F
InChIKey: OMCGCBFQMOQYFM-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Inhibition of rat GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 484.58, ALogP 3.07, HBA 9, HBD 0, PSA 103.74, QED 0.57
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)C(F)(F)F)CC2)c1F
InChIKey: ZEGAFNHKVYRQSW-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Inhibition of rat GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 478.42, ALogP 2.45, HBA 8, HBD 0, PSA 111.58, QED 0.6
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)C(C)(F)F)CC2)c1F
InChIKey: GCORBEQESKBQPR-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Inhibition of rat GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 474.46, ALogP 2.54, HBA 8, HBD 0, PSA 111.58, QED 0.63
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)C(C)(C)F)CC2)c1F
InChIKey: HKJDCMBBABRWKS-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Inhibition of rat GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 470.5, ALogP 2.63, HBA 8, HBD 0, PSA 111.58, QED 0.63
Compound (SMILES): CCC(F)(F)C(=O)N1CCC(Oc2ncnc(Oc3ccc(S(C)(=O)=O)nc3C)c2F)CC1
InChIKey: JVWMXWNWWQUOMO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Inhibition of rat GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 69.2 nM (pChEMBL 7.159999847412109)
Descriptors: MW 488.49, ALogP 2.93, HBA 8, HBD 0, PSA 111.58, QED 0.58
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)C3(F)CCC3)CC2)c1F
InChIKey: USJBZXQTBYDIJL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Inhibition of rat GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 482.51, ALogP 2.78, HBA 8, HBD 0, PSA 111.58, QED 0.62
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)C3CCCC3)CC2)c1F
InChIKey: XYFBZUYLBDVJFL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Inhibition of rat GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 478.55, ALogP 3.07, HBA 8, HBD 0, PSA 111.58, QED 0.62
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)c3noc(C(C)C)n3)CC2)c1F
InChIKey: BXAHBPJBHXQXPU-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Inhibition of rat GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 520.54, ALogP 2.7, HBA 11, HBD 0, PSA 150.5, QED 0.45
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)c3noc(C(C)(C)F)n3)CC2)c1F
InChIKey: XAQQVIWLJYOLFK-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Inhibition of rat GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 538.53, ALogP 2.79, HBA 11, HBD 0, PSA 150.5, QED 0.44
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)c3nc(C(C)(C)F)no3)CC2)c1F
InChIKey: ABRLPETXYAPFLZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Inhibition of rat GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 538.53, ALogP 2.79, HBA 11, HBD 0, PSA 150.5, QED 0.44
Compound (SMILES): CCc1cnc(C(=O)N2CCC(Oc3ncnc(Oc4ccc(S(C)(=O)=O)nc4C)c3F)CC2)nc1
InChIKey: RHFPXTMUONBOGE-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Inhibition of rat GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 40.8 nM (pChEMBL 7.389999866485596)
Descriptors: MW 516.56, ALogP 2.55, HBA 10, HBD 0, PSA 137.36, QED 0.46
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)c3ncc(Cl)cn3)CC2)c1F
InChIKey: BPXJSGIERMPYKH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Inhibition of rat GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 522.95, ALogP 2.64, HBA 10, HBD 0, PSA 137.36, QED 0.47
Compound (SMILES): O=C(NCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc2ccccc2oc1=O
InChIKey: KHQJNNISNSNMII-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE assessed as acetylthiocholine hydrolysis
Measurement: Ki = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 455.56, ALogP 5.23, HBA 5, HBD 2, PSA 84.23, QED 0.28
Compound (SMILES): COc1ccc2cc(C(=O)NCCCCCNc3c4c(nc5ccccc35)CCCC4)c(=O)oc2c1
InChIKey: BGDYVTQSRKFIJW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE assessed as acetylthiocholine hydrolysis
Measurement: Ki = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 485.58, ALogP 5.24, HBA 6, HBD 2, PSA 93.46, QED 0.25
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)NCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2c1
InChIKey: YZCXJPDBJRDQRF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE assessed as acetylthiocholine hydrolysis
Measurement: Ki = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 485.58, ALogP 5.24, HBA 6, HBD 2, PSA 93.46, QED 0.25
Compound (SMILES): Cc1ccc2oc(=O)c(C(=O)NCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2c1
InChIKey: DSNCCKXVOUSUFC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE assessed as acetylthiocholine hydrolysis
Measurement: Ki = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 469.59, ALogP 5.54, HBA 5, HBD 2, PSA 84.23, QED 0.26
Compound (SMILES): COc1cc2cc(C(=O)NCCCCCNc3c4c(nc5ccccc35)CCCC4)c(=O)oc2cc1OC
InChIKey: WQAOCFQOQDPKHB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE assessed as acetylthiocholine hydrolysis
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 515.61, ALogP 5.25, HBA 7, HBD 2, PSA 102.69, QED 0.22
Compound (SMILES): O=C(NCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc2cc(OC(F)(F)F)ccc2oc1=O
InChIKey: IFILMVJXWCAHCS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE assessed as acetylthiocholine hydrolysis
Measurement: Ki = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 539.55, ALogP 6.13, HBA 6, HBD 2, PSA 93.46, QED 0.2
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc2ccccc2oc1=O
InChIKey: APOYKHBRRMBQBD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE assessed as acetylthiocholine hydrolysis
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 469.59, ALogP 5.62, HBA 5, HBD 2, PSA 84.23, QED 0.25
Compound (SMILES): COc1ccc2cc(C(=O)NCCCCCCNc3c4c(nc5ccccc35)CCCC4)c(=O)oc2c1
InChIKey: FFFIPNCSQFQFOK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE assessed as acetylthiocholine hydrolysis
Measurement: Ki = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 499.61, ALogP 5.63, HBA 6, HBD 2, PSA 93.46, QED 0.22
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)NCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2c1
InChIKey: LBUZSQYMWPJSDG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE assessed as acetylthiocholine hydrolysis
Measurement: Ki = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 499.61, ALogP 5.63, HBA 6, HBD 2, PSA 93.46, QED 0.22
Compound (SMILES): Cc1ccc2oc(=O)c(C(=O)NCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2c1
InChIKey: JURGVCBNDJKKBG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE assessed as acetylthiocholine hydrolysis
Measurement: Ki = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 483.61, ALogP 5.93, HBA 5, HBD 2, PSA 84.23, QED 0.23
Compound (SMILES): COc1cc2cc(C(=O)NCCCCCCNc3c4c(nc5ccccc35)CCCC4)c(=O)oc2cc1OC
InChIKey: SZUGHTGZLWHQJO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE assessed as acetylthiocholine hydrolysis
Measurement: Ki = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 529.64, ALogP 5.64, HBA 7, HBD 2, PSA 102.69, QED 0.19
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc2cc(OC(F)(F)F)ccc2oc1=O
InChIKey: QTJIWFKUPQRREG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE assessed as acetylthiocholine hydrolysis
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 553.58, ALogP 6.52, HBA 6, HBD 2, PSA 93.46, QED 0.17
Compound (SMILES): O=C(NCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc2ccccc2oc1=O
InChIKey: KJVDTZKPWSENAO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE assessed as acetylthiocholine hydrolysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 483.61, ALogP 6.01, HBA 5, HBD 2, PSA 84.23, QED 0.21
Compound (SMILES): COc1ccc2cc(C(=O)NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c(=O)oc2c1
InChIKey: RSVCVNQZUXOKJI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE assessed as acetylthiocholine hydrolysis
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 513.64, ALogP 6.02, HBA 6, HBD 2, PSA 93.46, QED 0.19
Compound (SMILES): CC(C)C[C@H]1CNC(=S)N1C[C@H](Cc1ccccc1)N(C)C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N(C)C
InChIKey: MMGUEXKWXRKQHV-ORYMTKCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane by liquid scintillation counting analysis
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 565.87, ALogP 4.48, HBA 5, HBD 2, PSA 45.22, QED 0.33
Compound (SMILES): CC(C)C[C@H]1CNC(=O)C(=O)N1C[C@H](Cc1ccccc1)N(C)C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N(C)C
InChIKey: HSPMUSUKBANKMW-ORYMTKCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane by liquid scintillation counting analysis
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 577.81, ALogP 3.25, HBA 6, HBD 2, PSA 79.36, QED 0.34
Compound (SMILES): CC(C)C[C@@H](CN)NC[C@H](Cc1ccccc1)N(C)C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N(C)C
InChIKey: QUXILWJXHHBYCZ-ORYMTKCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane by liquid scintillation counting analysis
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 523.81, ALogP 3.84, HBA 6, HBD 3, PSA 68, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)CCCCNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: GRVRLHNENRROBJ-GSDHBNRESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane by liquid scintillation counting analysis
Measurement: Ki = 38860 nM (pChEMBL 4.409999847412109)
Descriptors: MW 553.7, ALogP 1.63, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): CC(C)C[C@H]1CNC(=S)N1C[C@H](Cc1ccccc1)N(C)CCCCCN1C[C@H](Cc2ccc(O)cc2)NC1=S
InChIKey: AZFRIUCLANITFJ-AWCRTANDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane by liquid scintillation counting analysis
Measurement: Ki = 10950 nM (pChEMBL 4.960000038146973)
Descriptors: MW 581.9, ALogP 4.81, HBA 4, HBD 3, PSA 54.01, QED 0.2
Compound (SMILES): CC(C)CC(CN)NCC(Cc1ccccc1)N(C)CCCCCNCC(N)Cc1ccc(O)cc1
InChIKey: RYNVEHUAXKQWMB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane by liquid scintillation counting analysis
Measurement: Ki = 1790 nM (pChEMBL 5.75)
Descriptors: MW 497.77, ALogP 3.53, HBA 6, HBD 5, PSA 99.57, QED 0.19
Compound (SMILES): C[C@H]1CN(CC[C@H](O)C2CCCCC2)CC[C@@]1(C)c1ccccc1
InChIKey: YOLFDRKFPCNCDT-YUXAGFNASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 329.53, ALogP 4.62, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)c(C(=O)C(F)(F)F)cn3CC(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIKey: SOOLLEBJNGCDOZ-FQEVSTJZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Displacement of [125I]neurotensin from rat NTS1 receptor expressed in CHO-K1 cells by competitive binding assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 553.56, ALogP 4.11, HBA 6, HBD 3, PSA 134.57, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(ccn3CC(=O)N[C@@H](CC(C)C)C(=O)O)c2)cc1
InChIKey: XXWMOYGHYXDSBO-FQEVSTJZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Displacement of [125I]neurotensin from rat NTS1 receptor expressed in CHO-K1 cells by competitive binding assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.55, ALogP 3.37, HBA 5, HBD 3, PSA 117.5, QED 0.46
Compound (SMILES): CCCCOc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: WIIYQYWAPDCDNA-UHFFFAOYSA-N
Target: DNA polymerase eta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y253
Assay: Inhibition of C-terminal 6xHis-tagged human DNA polymerase eta (1 to 511 residues) expressed in Escherichia coli BL21 DE3 using 5'-IRD700-GCAGGTCGACTCCAAAG-3' primer/ 5'-TCGGTACCGGGTTAGCCTTTGGAGTCGACCTGC-3' template as DNA substrate incubated for 60 mins in presence of Mg2+ by bromophenol blue staining based assay
Measurement: IC50 = 62400 nM (pChEMBL 4.210000038146973)
Descriptors: MW 358.35, ALogP 3.46, HBA 7, HBD 4, PSA 120.36, QED 0.41
Compound (SMILES): CCOC(=O)c1c(C)nn(-c2ccc(C(=O)NCc3ccccc3OC)cc2)c1C
InChIKey: YULUYVQUYDRWPL-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 407.47, ALogP 3.6, HBA 6, HBD 1, PSA 82.45, QED 0.61
Compound (SMILES): CCOC(=O)c1c(C)nn(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)c1C
InChIKey: HKTJXWLLOBZKJA-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 412.88, ALogP 4.96, HBA 5, HBD 2, PSA 85.25, QED 0.58
Compound (SMILES): CCOC(=O)c1c(C)nn(-c2ccc(NC(=O)Nc3ccccc3OCCCC(=O)O)cc2)c1C
InChIKey: LFEWYQFVCZSKMH-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 480.52, ALogP 4.55, HBA 7, HBD 3, PSA 131.78, QED 0.29
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)Nc3cc(C)ccc3OCCCC(=O)O)cc2)c1C
InChIKey: UGZSBJYXIDPTIF-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 478.55, ALogP 5.36, HBA 6, HBD 3, PSA 122.55, QED 0.25
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)n3cc(CCCC(=O)O)c4ccc(C)cc43)cc2)c1C
InChIKey: CNEUIUYUJUBTAI-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.57, ALogP 5.91, HBA 6, HBD 2, PSA 106.22, QED 0.29
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CCCC(=O)O)c4ccc(C)cc34)cc2)c1C
InChIKey: KZZHOROURDEUBF-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 486.57, ALogP 5.54, HBA 6, HBD 2, PSA 106.22, QED 0.29
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CCC(=O)O)c4ccc(C)cc34)cc2)c1C
InChIKey: SBQIGUYVKNQWRB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 472.55, ALogP 5.15, HBA 6, HBD 2, PSA 106.22, QED 0.33
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)O)c4ccc(C)cc34)cc2)c1C
InChIKey: IJVVLGMZFKWYHB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 458.52, ALogP 4.76, HBA 6, HBD 2, PSA 106.22, QED 0.37
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(N(C)C(=O)c3cn(CC(=O)O)c4ccc(C)cc34)cc2)c1C
InChIKey: FVCKAMNKMREJPW-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.55, ALogP 4.79, HBA 6, HBD 1, PSA 97.43, QED 0.37
Compound (SMILES): Cc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4c(F)cccc43)cccc2cn1
InChIKey: QTDRSEIGXUBECZ-LJQANCHMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxyquiniline substrate and NADPH incubated up to 2 hrs
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 415.42, ALogP 5.01, HBA 3, HBD 2, PSA 63.25, QED 0.63
Compound (SMILES): CCCCCn1c(NC(C)=O)nc2ccccc21
InChIKey: YGRZQFQJNVKVOL-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 stably expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as NF-kappaB induction by liquid handler-assisted reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.33, ALogP 3.18, HBA 3, HBD 1, PSA 46.92, QED 0.82
Compound (SMILES): CCCCCn1c(N)nc2cc3ccccc3cc21
InChIKey: IHVVWQLEGPSUAP-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 stably expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as NF-kappaB induction by liquid handler-assisted reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.35, ALogP 3.96, HBA 3, HBD 1, PSA 43.84, QED 0.72
Compound (SMILES): CCCCCn1c(N)nc2ccc3ccccc3c21
InChIKey: CPXVZCPNSGHWKE-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 stably expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as NF-kappaB induction by liquid handler-assisted reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.35, ALogP 3.96, HBA 3, HBD 1, PSA 43.84, QED 0.72
Compound (SMILES): CCCCCn1c(N)nc2c(C)cccc21
InChIKey: BWGFTWWXYOBSIL-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells assessed as induction of NF-kappaB activity by secreted alkaline phosphatase reporter gene assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 217.32, ALogP 3.12, HBA 3, HBD 1, PSA 43.84, QED 0.8
Compound (SMILES): CCCCCn1c(N)nc2c(-c3ccccc3)cccc21
InChIKey: OVXBJLOXTVMVGG-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 stably expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as NF-kappaB induction by liquid handler-assisted reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.39, ALogP 4.48, HBA 3, HBD 1, PSA 43.84, QED 0.7
Compound (SMILES): CCCCCn1c(N)nc2c(Cc3ccccc3)cccc21
InChIKey: JTMOZOHDJWBSNT-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 stably expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as NF-kappaB induction by liquid handler-assisted reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.41, ALogP 4.4, HBA 3, HBD 1, PSA 43.84, QED 0.68
Compound (SMILES): CCCCCn1c(N)nc2c(OCc3ccccc3)cccc21
InChIKey: MJLIWIVJPCTNLU-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 stably expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as NF-kappaB induction by liquid handler-assisted reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.41, ALogP 4.39, HBA 4, HBD 1, PSA 53.07, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)NCc2ccccc2-c2ccccc2Cl)CC1
InChIKey: JUVUVFRLXMQWRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5-HT6 (unknown origin)
Measurement: Ki = 1517 nM (pChEMBL 5.820000171661377)
Descriptors: MW 492.06, ALogP 5.62, HBA 4, HBD 1, PSA 44.81, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)NCc2ccccc2-c2ccccc2Cl)CC1
InChIKey: IAKYDYYOYGXWAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5-HT6 (unknown origin)
Measurement: Ki = 1321 nM (pChEMBL 5.880000114440918)
Descriptors: MW 506.09, ALogP 6.01, HBA 4, HBD 1, PSA 44.81, QED 0.32
Compound (SMILES): COc1ncc(-c2cnc3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(C#N)cc1
InChIKey: JFSMZTDNJFICOR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) assessed as inhibition of 4EBP-1 phosphorylation preincubated for 15 mins before substrate addition by TR-FRET assay
Measurement: IC50 = 45.8 nM (pChEMBL 7.340000152587891)
Descriptors: MW 447.48, ALogP 2.66, HBA 9, HBD 2, PSA 156.77, QED 0.47
Compound (SMILES): COc1ncc(-c2cnc3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: KQEBASQDUJBNAH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) assessed as inhibition of 4EBP-1 phosphorylation preincubated for 15 mins before substrate addition by TR-FRET assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 490.47, ALogP 3.81, HBA 8, HBD 2, PSA 132.98, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(-c3cnc4nc(N)nc(C)c4c3)cnc2OC)cc1
InChIKey: BWJXMSDHBCHJHI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) assessed as inhibition of 4EBP-1 phosphorylation preincubated for 15 mins before substrate addition by TR-FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 452.5, ALogP 2.8, HBA 9, HBD 2, PSA 142.21, QED 0.45
Compound (SMILES): COc1ncc(-c2cnc3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1cccs1
InChIKey: AGEJZNKBSFIHNS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) assessed as inhibition of 4EBP-1 phosphorylation preincubated for 15 mins before substrate addition by TR-FRET assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 428.5, ALogP 2.85, HBA 9, HBD 2, PSA 132.98, QED 0.5
Compound (SMILES): COc1ncc(-c2cnc3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccccc1
InChIKey: LORJNYGLNORQEM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) assessed as inhibition of 4EBP-1 phosphorylation preincubated for 15 mins before substrate addition by TR-FRET assay
Measurement: IC50 = 79.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 422.47, ALogP 2.79, HBA 8, HBD 2, PSA 132.98, QED 0.5
Compound (SMILES): CCCC(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: OWWFNGKRPQRXSO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: FA: fluoresence competitive assay.
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 357.38, ALogP 3.62, HBA 2, HBD 2, PSA 61.44, QED 0.86
Compound (SMILES): CC(C)C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: KKMHGEIPUCNGMV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase using [3H]-t-DPPO as a substrate by radiometric assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 357.38, ALogP 3.47, HBA 2, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(C(=O)C2CC2)CC1
InChIKey: FIRUYGSSFWLQAV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: FA: fluoresence competitive assay.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 355.36, ALogP 3.23, HBA 2, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: GYIFHGGYNPKLFC-LBPRGKRZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase using [3H]-t-DPPO as a substrate by radiometric assay
Measurement: IC50 < 1.25 nM (pChEMBL 8.902999877929688)
Descriptors: MW 371.4, ALogP 3.86, HBA 2, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(C(=O)CC(F)(F)F)CC1
InChIKey: SYHGCPWPGRJVAB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: FA: fluoresence competitive assay.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 397.32, ALogP 3.77, HBA 2, HBD 2, PSA 61.44, QED 0.76
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(C(=O)CCC(F)(F)F)CC1
InChIKey: ZWUAPSAUHLJRRI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: FA: fluoresence competitive assay.
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 411.35, ALogP 4.16, HBA 2, HBD 2, PSA 61.44, QED 0.73
Compound (SMILES): CC(C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: HUQRFIVGTWYKFR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase using [3H]-t-DPPO as a substrate by radiometric assay
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 373.38, ALogP 3.35, HBA 3, HBD 2, PSA 70.67, QED 0.85
Compound (SMILES): C[N+](C)(C)CCCCCC[N+]1(C)[C@@H]2CC[C@@H]1CC(OC(=O)C(CO)c1ccccc1)C2.[Br-].[Br-]
InChIKey: ICRSQYVYVJRSAL-IKWJTQSMSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 Y177Q mutant expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 432.65, ALogP 3.71, HBA 3, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): CC(C)(CN1C(=O)c2ccccc2C1=O)C[N+](C)(C)CCCCCC[N+]1(C)[C@@H]2CC[C@@H]1CC(OC(=O)C(CO)c1ccccc1)C2.[Br-].[Br-]
InChIKey: YPFQADFBYRSGKK-HGVDYVRTSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 Y177Q mutant expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 633.87, ALogP 5.4, HBA 5, HBD 1, PSA 83.91, QED 0.12
Compound (SMILES): CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+]1(C)[C@@H]2CC[C@@H]1CC(OC(=O)C(CO)c1ccccc1)C2.[Br-].[Br-]
InChIKey: VCZGDSFNEDWIAL-APPDCXGPSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 Y177Q mutant expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 683.93, ALogP 6.56, HBA 5, HBD 1, PSA 83.91, QED 0.08
Compound (SMILES): C[N+](C)(C)CCCCCC[N+]1(C)[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-].[Br-]
InChIKey: WDUHZFDQSFNRMQ-BFHBPWAQSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 W422A mutant expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 446.63, ALogP 2.7, HBA 4, HBD 1, PSA 59.06, QED 0.25
Compound (SMILES): C[N+](C)(CCCCCC[N+]1(C)[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: JMUFSSHYXINKCS-JKXKHPSBSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 Y177Q mutant expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 619.8, ALogP 3.76, HBA 6, HBD 1, PSA 96.44, QED 0.11
Compound (SMILES): CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+]1(C)[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-].[Br-]
InChIKey: WXPPKUFPMLKLIE-SGMQLFCJSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 Y177Q mutant expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 697.92, ALogP 5.55, HBA 6, HBD 1, PSA 96.44, QED 0.07
Compound (SMILES): C[N+](C)(C)CC#CCOC1=NOCC1.[Br-]
InChIKey: OMZJEBASGVBPDJ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 Y177Q mutant expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 197.26, ALogP 0.45, HBA 3, HBD 0, PSA 30.82, QED 0.48
Compound (SMILES): CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC#CCOC1=NOCC1.[Br-].[Br-]
InChIKey: FPHWGFLMEISJRG-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 Y177Q/T423H mutant expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 576.78, ALogP 4.93, HBA 5, HBD 0, PSA 68.2, QED 0.15
Compound (SMILES): C[N+](C)(C)CCCCCC[N+](C)(C)CC#CCOC1=NOCC1.[Br-].[Br-]
InChIKey: YFMZADLVFZBXCN-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 Y177Q mutant expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 325.5, ALogP 2.08, HBA 3, HBD 0, PSA 30.82, QED 0.37
Compound (SMILES): CC(C)(C)C1=NN(c2ccc(Cl)cc2)C(c2ccc(O)cc2)C1
InChIKey: VTWBWUXJZYSPKK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS induction in mouse RAW264.7 cells assessed as NO production
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 328.84, ALogP 5.4, HBA 3, HBD 1, PSA 35.83, QED 0.8
Compound (SMILES): CC(C)(C)C1=NN(c2ccc(C(=O)O)cc2)C(c2ccc(O)cc2)C1
InChIKey: WYKVOSKSLKUTPE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Colorimetric Assay: The activities of COX-1 and COX-2 were measured after the addition of arachidonic acid and incubation at 25° C. for 5 min by absorbance at 590 nm as specified by the manufacturer.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.41, ALogP 4.44, HBA 4, HBD 2, PSA 73.13, QED 0.87
Compound (SMILES): Oc1ccc(C2CC(c3cccs3)=NN2c2ccc(Br)cc2)cc1
InChIKey: UMLLXYBGJNMIJH-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta assessed as phosphorylation reaction after 4 mins incubation by cell-free assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 399.31, ALogP 5.57, HBA 4, HBD 1, PSA 35.83, QED 0.62
Compound (SMILES): Oc1ccc(C2CC(c3cccs3)=NN2c2ccc(C(F)(F)F)cc2)cc1
InChIKey: QUXYAWGELQKXGX-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta assessed as phosphorylation reaction after 4 mins incubation by cell-free assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 388.41, ALogP 5.83, HBA 4, HBD 1, PSA 35.83, QED 0.61
Compound (SMILES): CC(C)(C)C1=NN(c2ccc(Cl)cc2)C(c2ccc(O)c(Cl)c2)C1
InChIKey: JKDMJTJJMOVVOW-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta assessed as phosphorylation reaction after 4 mins incubation by cell-free assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 363.29, ALogP 6.05, HBA 3, HBD 1, PSA 35.83, QED 0.7
Compound (SMILES): CC(C)(C)C1=NN(c2cccc(Cl)c2)C(c2ccc(F)c(O)c2)C1
InChIKey: YKVBJUAOAMFYIU-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta assessed as phosphorylation reaction after 4 mins incubation by cell-free assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 346.83, ALogP 5.54, HBA 3, HBD 1, PSA 35.83, QED 0.77
Compound (SMILES): CN1CCCn2c1nc1ccc(OCc3ccccc3)cc1c2=O
InChIKey: CSFLHVJDZJVTBH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 81720 nM (pChEMBL 4.090000152587891)
Descriptors: MW 321.38, ALogP 2.82, HBA 5, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): O=c1c2cc(OCc3ccccc3)ccc2nc2n1CCCN2CCCN1CCCCC1
InChIKey: KONKWDVSMVGCDB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 432.57, ALogP 4.06, HBA 6, HBD 0, PSA 50.6, QED 0.56
Compound (SMILES): O=c1c2cc(O)ccc2nc2n1CCCN2CCCN1CCCCC1
InChIKey: JJIZWEOYBMMOFI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 22720 nM (pChEMBL 4.639999866485596)
Descriptors: MW 342.44, ALogP 2.19, HBA 6, HBD 1, PSA 61.6, QED 0.92
Compound (SMILES): CCCCNC(=O)Oc1ccc2nc3n(c(=O)c2c1)CCCN3C
InChIKey: XKYMEYUPFFNUPW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 44320 nM (pChEMBL 4.349999904632568)
Descriptors: MW 330.39, ALogP 2.12, HBA 6, HBD 1, PSA 76.46, QED 0.87
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2nc3n(c(=O)c2c1)CCCN3C
InChIKey: KTFMUWDMOOIEGY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 372.47, ALogP 3.3, HBA 6, HBD 1, PSA 76.46, QED 0.75
Compound (SMILES): COc1cccc(NC(=O)Oc2ccc3nc4n(c(=O)c3c2)CCCN4C)c1
InChIKey: YPDYTVZLHYCEPD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 12640 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.4, ALogP 2.86, HBA 7, HBD 1, PSA 85.69, QED 0.75
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2nc3n(c(=O)c2c1)CCCN3Cc1ccccc1
InChIKey: ULAYCSDZXUIYAF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 25310 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.57, ALogP 4.87, HBA 6, HBD 1, PSA 76.46, QED 0.47
Compound (SMILES): CCCCNC(=O)Oc1ccc2nc3n(c(=O)c2c1)CCCN3CCCN1CCCCC1
InChIKey: SNKRAFDRMZTISF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 441.58, ALogP 3.37, HBA 7, HBD 1, PSA 79.7, QED 0.63
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2nc3n(c(=O)c2c1)CCCN3CCCN1CCCCC1
InChIKey: VTZMXRQFIWAQNE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 483.66, ALogP 4.54, HBA 7, HBD 1, PSA 79.7, QED 0.47
Compound (SMILES): COc1cccc(NC(=O)Oc2ccc3nc4n(c(=O)c3c2)CCCN4CCCN2CCCCC2)c1
InChIKey: NMDKFSXTBSEUJX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 491.59, ALogP 4.1, HBA 8, HBD 1, PSA 88.93, QED 0.53