lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(-c2ccccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)ccc1C#N
InChIKey: WDYQHLVGJMTQMV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 169.98 nM (pChEMBL 6.769999980926514)
Descriptors: MW 489.54, ALogP 4.55, HBA 9, HBD 1, PSA 137.99, QED 0.4
Compound (SMILES): CC(C)(C)n1nccc1-c1cc(F)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1Cl
InChIKey: MVALOTQPMHWVFP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 169.98 nM (pChEMBL 6.769999980926514)
Descriptors: MW 508, ALogP 5.54, HBA 8, HBD 1, PSA 99, QED 0.37
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ncc(F)s3)cc2C#N)c(F)c1
InChIKey: JDULECMFTUWFLE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 169.98 nM (pChEMBL 6.769999980926514)
Descriptors: MW 541.48, ALogP 5.31, HBA 8, HBD 1, PSA 109.9, QED 0.33
Compound (SMILES): O=S(=O)(Nc1ccncn1)c1ccc(Oc2ccc(Cl)cc2C2CCNCC2)c(Cl)c1
InChIKey: VKMFKRUGSSIISL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 169.98 nM (pChEMBL 6.769999980926514)
Descriptors: MW 479.39, ALogP 4.84, HBA 6, HBD 2, PSA 93.21, QED 0.53
Compound (SMILES): O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(Cl)cc2-c2ccnn2CCO)cc1F
InChIKey: WZSKBMXMMSIIGB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 169.98 nM (pChEMBL 6.769999980926514)
Descriptors: MW 530.39, ALogP 4.43, HBA 9, HBD 2, PSA 119.23, QED 0.35
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1
InChIKey: PPPJNUVRXZMEQW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 180.01 nM (pChEMBL 6.75)
Descriptors: MW 505.5, ALogP 5.03, HBA 8, HBD 1, PSA 109.9, QED 0.39
Compound (SMILES): Cc1cnncc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: NOFHQASGIGMHIZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 180.01 nM (pChEMBL 6.75)
Descriptors: MW 484.95, ALogP 4.42, HBA 9, HBD 1, PSA 130.75, QED 0.43
Compound (SMILES): CC(C)c1cc(-c2cc(C(F)(F)F)nn2C)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N
InChIKey: MMQCHERRKQYFHZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 180.01 nM (pChEMBL 6.75)
Descriptors: MW 547.58, ALogP 6.15, HBA 8, HBD 1, PSA 109.9, QED 0.3
Compound (SMILES): O=S(=O)(Nc1ncc(Cl)s1)c1cc(F)c(Oc2ccc(F)cc2-c2cn[nH]c2)cc1F
InChIKey: WJXVESSVZNHCHH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 180.01 nM (pChEMBL 6.75)
Descriptors: MW 486.88, ALogP 5.2, HBA 6, HBD 2, PSA 96.97, QED 0.39
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccsn1
InChIKey: ZDRVOHDEHWQJHO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 190.02 nM (pChEMBL 6.71999979019165)
Descriptors: MW 475.96, ALogP 4.78, HBA 9, HBD 1, PSA 117.86, QED 0.43
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccccc2-c2ccccc2)cc1Cl
InChIKey: DPDOKTAJKOYXRN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 190.02 nM (pChEMBL 6.71999979019165)
Descriptors: MW 461.93, ALogP 5.59, HBA 6, HBD 1, PSA 81.18, QED 0.4
Compound (SMILES): Nc1cccc(-c2cc(F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)n1
InChIKey: QAXMGAQRPBGROB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 190.02 nM (pChEMBL 6.71999979019165)
Descriptors: MW 479.46, ALogP 4.19, HBA 8, HBD 2, PSA 120.09, QED 0.43
Compound (SMILES): O=S(=O)(Nc1ncns1)c1ccc(Oc2ccccc2-c2ccccc2)c(Cl)c1
InChIKey: QTQNTKQBPRDSCA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 190.02 nM (pChEMBL 6.71999979019165)
Descriptors: MW 443.94, ALogP 5.45, HBA 6, HBD 1, PSA 81.18, QED 0.43
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(F)cc1-c1ccn[nH]1
InChIKey: YEPXNNRWFYOMMQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 190.02 nM (pChEMBL 6.71999979019165)
Descriptors: MW 442.46, ALogP 3.53, HBA 8, HBD 2, PSA 133.65, QED 0.47
Compound (SMILES): CC(C)c1cc(-n2ccc(C(F)(F)F)n2)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N
InChIKey: WRIXPSCEBUJVAR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 190.02 nM (pChEMBL 6.71999979019165)
Descriptors: MW 533.56, ALogP 5.94, HBA 8, HBD 1, PSA 109.9, QED 0.32
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)cc(F)c1Oc1ccc(Cl)cc1-c1cn[nH]c1
InChIKey: HLZSGNPPQCLCFV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 190.02 nM (pChEMBL 6.71999979019165)
Descriptors: MW 476.9, ALogP 4.19, HBA 8, HBD 2, PSA 133.65, QED 0.43
Compound (SMILES): COc1cc(-c2ccccc2Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)ccc1C#N
InChIKey: VKFBYIASGUAHPJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 190.02 nM (pChEMBL 6.71999979019165)
Descriptors: MW 488.55, ALogP 5.16, HBA 8, HBD 1, PSA 125.1, QED 0.38
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncc(F)s2)ccc1Oc1ccc(CCCO)cc1-c1cn[nH]c1
InChIKey: FJGHLYRXXIWFIH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 190.02 nM (pChEMBL 6.71999979019165)
Descriptors: MW 499.55, ALogP 4.06, HBA 8, HBD 3, PSA 140.99, QED 0.32
Compound (SMILES): O=S(=O)(Nc1ncns1)c1ccc(Oc2ccc(Cl)cc2C2CCOCC2)c(F)c1
InChIKey: OKDRODPBWOWRGC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 190.02 nM (pChEMBL 6.71999979019165)
Descriptors: MW 469.95, ALogP 4.82, HBA 7, HBD 1, PSA 90.41, QED 0.56
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-n2ccc(C(F)(F)F)n2)c(Cl)c1
InChIKey: VZHKVJPHEJXUOW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 199.99 nM (pChEMBL 6.699999809265137)
Descriptors: MW 525.92, ALogP 5.47, HBA 8, HBD 1, PSA 109.9, QED 0.36
Compound (SMILES): CN(C)CCn1nc(C(F)(F)F)cc1-c1cccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c1
InChIKey: NRXBYNUFPLVXJR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 199.99 nM (pChEMBL 6.699999809265137)
Descriptors: MW 562.6, ALogP 5.05, HBA 9, HBD 1, PSA 113.14, QED 0.3
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccc(F)cc1-c1ccc(N)nc1
InChIKey: ZTXNXQPNWITAID-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 199.99 nM (pChEMBL 6.699999809265137)
Descriptors: MW 501.95, ALogP 5.04, HBA 8, HBD 2, PSA 130.99, QED 0.38
Compound (SMILES): Cn1nccc1-c1cc(F)ccc1Oc1ccc(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIKey: KZSFZLISGFGSDG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 199.99 nM (pChEMBL 6.699999809265137)
Descriptors: MW 459.89, ALogP 4.26, HBA 7, HBD 1, PSA 99, QED 0.46
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(F)cc1-c1ccc(F)cc1F
InChIKey: DLHYVZRIVIIPIK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 209.99 nM (pChEMBL 6.679999828338623)
Descriptors: MW 488.47, ALogP 5.09, HBA 7, HBD 1, PSA 104.97, QED 0.41
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(F)c(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c1
InChIKey: GEXVFZQEOMDHHO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 209.99 nM (pChEMBL 6.679999828338623)
Descriptors: MW 523.49, ALogP 5.17, HBA 8, HBD 1, PSA 109.9, QED 0.35
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(F)cc2-c2ccnn2CCO)c(F)c1
InChIKey: ADQUCPVWSTWZAY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 209.99 nM (pChEMBL 6.679999828338623)
Descriptors: MW 478.5, ALogP 3.87, HBA 8, HBD 2, PSA 106.34, QED 0.4
Compound (SMILES): Cn1nccc1-c1cc(CCCO)ccc1Oc1ccc(S(=O)(=O)Nc2ncc(F)s2)cc1C#N
InChIKey: SLLATPBFKYWEQW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 209.99 nM (pChEMBL 6.679999828338623)
Descriptors: MW 513.58, ALogP 4.07, HBA 9, HBD 2, PSA 130.13, QED 0.34
Compound (SMILES): O=S(=O)(Nc1cscn1)c1cc(F)c(Oc2ccc(OC(F)(F)F)cc2-c2cn[nH]c2)cc1F
InChIKey: JMILAUMIKSBJRV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 209.99 nM (pChEMBL 6.679999828338623)
Descriptors: MW 518.45, ALogP 5.3, HBA 7, HBD 2, PSA 106.2, QED 0.32
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1Cl
InChIKey: MCQUTXDBIHRCOI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 120.01 nM (pChEMBL 6.920000076293945)
Descriptors: MW 493.35, ALogP 5.52, HBA 6, HBD 1, PSA 86.11, QED 0.38
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nncs2)ccc1Oc1ccc(Cl)cc1-c1cn[nH]c1
InChIKey: RGJGLZYBHWACOM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 129.99 nM (pChEMBL 6.889999866485596)
Descriptors: MW 458.91, ALogP 4.05, HBA 8, HBD 2, PSA 133.65, QED 0.44
Compound (SMILES): O=S(=O)(Nc1ccncn1)c1ccc(Oc2ccc(Cl)cc2-c2ccnnc2)c(Cl)c1
InChIKey: AOLNATCVTZBUKQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 129.99 nM (pChEMBL 6.889999866485596)
Descriptors: MW 474.33, ALogP 4.83, HBA 7, HBD 1, PSA 106.96, QED 0.43
Compound (SMILES): O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(Cl)c(F)c2-c2ccnnc2)cc1F
InChIKey: VSEUPTXBJFIMIY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 129.99 nM (pChEMBL 6.889999866485596)
Descriptors: MW 516.34, ALogP 5.17, HBA 8, HBD 1, PSA 106.96, QED 0.38
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cccc(CC(=O)O)c1
InChIKey: SXTSYACGDKGPPE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 129.99 nM (pChEMBL 6.889999866485596)
Descriptors: MW 526.98, ALogP 4.95, HBA 8, HBD 2, PSA 142.27, QED 0.33
Compound (SMILES): COc1cccc(-c2cc(F)ccc2Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c1
InChIKey: JIWVNNFPPJXFNC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 129.99 nM (pChEMBL 6.889999866485596)
Descriptors: MW 481.53, ALogP 5.42, HBA 7, HBD 1, PSA 101.31, QED 0.38
Compound (SMILES): O=S(=O)(Nc1cscn1)c1cc(Cl)c(Oc2cc(C(F)(F)F)ccc2-c2cccc(CO)c2)cc1F
InChIKey: BDTWTOMPWFJONR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 129.99 nM (pChEMBL 6.889999866485596)
Descriptors: MW 558.96, ALogP 6.71, HBA 6, HBD 2, PSA 88.52, QED 0.25
Compound (SMILES): Cn1nccc1-c1cc(F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIKey: HPWDBVWPGOXDFD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 129.99 nM (pChEMBL 6.889999866485596)
Descriptors: MW 477.88, ALogP 4.4, HBA 7, HBD 1, PSA 99, QED 0.44
Compound (SMILES): COCCn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl
InChIKey: UWDMVQDSZAOPGA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 129.99 nM (pChEMBL 6.889999866485596)
Descriptors: MW 544.42, ALogP 5.09, HBA 9, HBD 1, PSA 108.23, QED 0.31
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1F
InChIKey: BZCGDQIXZFJFHT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 129.99 nM (pChEMBL 6.889999866485596)
Descriptors: MW 482.92, ALogP 5.07, HBA 7, HBD 1, PSA 86.11, QED 0.41
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(Cl)cc2-c2cn[nH]c2)c(F)c1
InChIKey: WMAMJUZTACUASI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 129.99 nM (pChEMBL 6.889999866485596)
Descriptors: MW 450.9, ALogP 4.92, HBA 6, HBD 2, PSA 96.97, QED 0.43
Compound (SMILES): CN(C)c1n[nH]cc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl
InChIKey: BLKKLBLCBDZVRE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 139.99 nM (pChEMBL 6.849999904632568)
Descriptors: MW 529.41, ALogP 5.03, HBA 8, HBD 2, PSA 113.1, QED 0.35
Compound (SMILES): Nc1cc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3cnccn3)cc2Cl)ccn1
InChIKey: POXSZMOSFUISPK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 139.99 nM (pChEMBL 6.849999904632568)
Descriptors: MW 506.35, ALogP 5.16, HBA 7, HBD 2, PSA 120.09, QED 0.37
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(F)cc2-c2ccnnc2)cc1F
InChIKey: DSLCYWSAONNQPX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 139.99 nM (pChEMBL 6.849999904632568)
Descriptors: MW 465.44, ALogP 4.01, HBA 8, HBD 1, PSA 106.96, QED 0.46
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ncc(F)s3)cc2C#N)cc1
InChIKey: ROAQQBQFGWWOKL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 139.99 nM (pChEMBL 6.849999904632568)
Descriptors: MW 523.49, ALogP 5.17, HBA 8, HBD 1, PSA 109.9, QED 0.35
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cccc(C(=O)O)c1
InChIKey: PZPJXQOCPSYGJH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 139.99 nM (pChEMBL 6.849999904632568)
Descriptors: MW 512.96, ALogP 5.02, HBA 8, HBD 2, PSA 142.27, QED 0.35
Compound (SMILES): Cn1nccc1-c1cc(F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl
InChIKey: AKGBZJSQVQEKFA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 139.99 nM (pChEMBL 6.849999904632568)
Descriptors: MW 483.91, ALogP 4.46, HBA 8, HBD 1, PSA 99, QED 0.43
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(Cl)cc1-c1ccnc(N)c1
InChIKey: KPJNIROXEDSBSG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 139.99 nM (pChEMBL 6.849999904632568)
Descriptors: MW 483.96, ALogP 4.91, HBA 8, HBD 2, PSA 130.99, QED 0.4
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1cccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c1F
InChIKey: MPXZJQBETISWCJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 139.99 nM (pChEMBL 6.849999904632568)
Descriptors: MW 523.49, ALogP 5.17, HBA 8, HBD 1, PSA 109.9, QED 0.35
Compound (SMILES): COc1ccc(-c2ccnn2C)c(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c1
InChIKey: PYEQDPYBCQWUQO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 139.99 nM (pChEMBL 6.849999904632568)
Descriptors: MW 467.53, ALogP 4.02, HBA 9, HBD 1, PSA 119.13, QED 0.44
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccc(Cl)cc1-c1ccnc(CO)c1
InChIKey: YWTJBHYFBOUVOZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 139.99 nM (pChEMBL 6.849999904632568)
Descriptors: MW 533.42, ALogP 5.47, HBA 8, HBD 2, PSA 125.2, QED 0.32
Compound (SMILES): Cn1nccc1-c1ccc(C(F)(F)F)cc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N
InChIKey: YUPWAADEONYAME-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 139.99 nM (pChEMBL 6.849999904632568)
Descriptors: MW 505.5, ALogP 5.03, HBA 8, HBD 1, PSA 109.9, QED 0.39
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Oc2cc(Cl)ccc2-c2ccn[nH]2)c(F)c1
InChIKey: WEKHWGDYPBYUGN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 139.99 nM (pChEMBL 6.849999904632568)
Descriptors: MW 450.9, ALogP 4.92, HBA 6, HBD 2, PSA 96.97, QED 0.43
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(Cl)cc2-c2ccnn2Cc2ccccc2)c(F)c1
InChIKey: XPQKIPUNOBZUGD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 541.03, ALogP 6.44, HBA 7, HBD 1, PSA 86.11, QED 0.24
Compound (SMILES): O=S(=O)(Nc1nncs1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccn[nH]2)cc1F
InChIKey: OSBXYVYXCWHGJA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 159.99 nM (pChEMBL 6.800000190734863)
Descriptors: MW 469.88, ALogP 4.45, HBA 7, HBD 2, PSA 109.86, QED 0.43
Compound (SMILES): Cn1nccc1-c1cc(F)c(F)cc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N
InChIKey: RKSQYDCSXAMHTE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 159.99 nM (pChEMBL 6.800000190734863)
Descriptors: MW 473.49, ALogP 4.29, HBA 8, HBD 1, PSA 109.9, QED 0.45
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1cccc(-c2cc(C(F)(F)F)nn2CCO)c1
InChIKey: ZYYIMWDTVUHNKY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 159.99 nM (pChEMBL 6.800000190734863)
Descriptors: MW 535.53, ALogP 4.48, HBA 9, HBD 2, PSA 130.13, QED 0.34
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccc(Cl)cc1C1CNC1
InChIKey: DALLVVZPMIJLII-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 159.99 nM (pChEMBL 6.800000190734863)
Descriptors: MW 481.39, ALogP 4.6, HBA 7, HBD 2, PSA 104.11, QED 0.53
Compound (SMILES): CCc1cc(S(=O)(=O)Nc2cscn2)c(F)cc1Oc1ccc(F)cc1-c1ccnn1C
InChIKey: NQOXBZZMQYOCPY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 159.99 nM (pChEMBL 6.800000190734863)
Descriptors: MW 476.53, ALogP 4.98, HBA 7, HBD 1, PSA 86.11, QED 0.41
Compound (SMILES): COc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1OC
InChIKey: ADTIYFNFCNVIJB-HZHRSRAPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE measured for 1 min by Ellman's method
Measurement: IC50 = 71700 nM (pChEMBL 4.139999866485596)
Descriptors: MW 396.49, ALogP 1.97, HBA 6, HBD 1, PSA 66.4, QED 0.55
Compound (SMILES): COc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: QQIVBXRWKHVREW-PXLXIMEGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE measured for 1 min by Ellman's method
Measurement: IC50 = 88300 nM (pChEMBL 4.050000190734863)
Descriptors: MW 366.47, ALogP 1.96, HBA 5, HBD 1, PSA 57.17, QED 0.6
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: UPMKYKMAAXFDGH-XQNSMLJCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE measured for 1 min by Ellman's method
Measurement: IC50 = 98800 nM (pChEMBL 4)
Descriptors: MW 380.49, ALogP 2.35, HBA 5, HBD 1, PSA 57.17, QED 0.56
Compound (SMILES): COc1ccc(/C=N/NC(=O)CN2CCC(Cc3ccccc3)CC2)cc1OC
InChIKey: FZCCLKVTVDSYDK-LFVJCYFKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE measured for 1 min by Ellman's method
Measurement: IC50 = 55100 nM (pChEMBL 4.260000228881836)
Descriptors: MW 395.5, ALogP 3.11, HBA 5, HBD 1, PSA 63.16, QED 0.55
Compound (SMILES): COc1ccc(/C=N/NC(=O)CN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: IFJBHFDNYBNAFZ-XQNSMLJCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Uncompetitive inhibition of human recombinant AChE by Dixon plot analysis
Measurement: Ki = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 365.48, ALogP 3.1, HBA 4, HBD 1, PSA 53.93, QED 0.61
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)CN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: PZUITVNJLUHHRJ-JJIBRWJFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Noncompetitive inhibition of human recombinant AChE at 60 to 100 uM by Dixon plot analysis
Measurement: Ki = 83800 nM (pChEMBL 4.079999923706055)
Descriptors: MW 379.5, ALogP 3.49, HBA 4, HBD 1, PSA 53.93, QED 0.56
Compound (SMILES): COc1ccc(/N=C/c2ccc(O)c(O)c2)cc1
InChIKey: QTLPQIYWLKHMNJ-OQLLNIDSSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of Agaricus bisporus tyrosinase using L-tyrosine as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 61690 nM (pChEMBL 4.210000038146973)
Descriptors: MW 243.26, ALogP 2.86, HBA 4, HBD 2, PSA 62.05, QED 0.64
Compound (SMILES): Cn1cc(-c2ccc(S(=O)(=O)Nc3cc4c5c(cccc5c3)C(=O)OC4=O)s2)cc1C(F)(F)F
InChIKey: UCVOELAFAJEWTR-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase A
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 506.48, ALogP 5.04, HBA 7, HBD 1, PSA 94.47, QED 0.31
Compound (SMILES): O=C1Oc2cccc3cccc1c23
InChIKey: QGYVYNJHKNNLFL-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase A
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 170.17, ALogP 2.37, HBA 2, HBD 0, PSA 26.3, QED 0.45
Compound (SMILES): O=C1Sc2cccc3cccc1c23
InChIKey: DCOGILWIIRCRGM-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase A
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 186.24, ALogP 3.09, HBA 2, HBD 0, PSA 17.07, QED 0.63
Compound (SMILES): O=C1C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)c3cccc1c23
InChIKey: RWRWAVMOYCXIQZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase A
Measurement: Ki > 98000 nM (pChEMBL 4.008999824523926)
Descriptors: MW 319.27, ALogP 3.92, HBA 5, HBD 0, PSA 86.51, QED 0.41
Compound (SMILES): Cc1ccc2c3c(cccc13)C(=O)CC2
InChIKey: GAUXNEUCSSTBDV-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase A
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 196.25, ALogP 3.28, HBA 1, HBD 0, PSA 17.07, QED 0.63
Compound (SMILES): CC1(C)C(=O)c2cccc3cccc(c23)C1=O
InChIKey: AYWMGPVWKRJKOT-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase A
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 224.26, ALogP 3.25, HBA 2, HBD 0, PSA 34.14, QED 0.64
Compound (SMILES): O=C1OC(=O)c2ccc(Cl)c3cccc1c23
InChIKey: UJEUBSWHCGDJQU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase A
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 232.62, ALogP 2.8, HBA 3, HBD 0, PSA 43.37, QED 0.52
Compound (SMILES): O=C(O)c1ccc2c3c(cccc13)C(=O)OC2=O
InChIKey: DVGKTVKVVIFKFP-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase A
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 242.19, ALogP 1.85, HBA 4, HBD 1, PSA 80.67, QED 0.61
Compound (SMILES): CCOC(=O)CSc1ccc2c3c(cccc13)C(=O)OC2=O
InChIKey: AUKSOEDDQYXIPZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase A
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 316.33, ALogP 2.81, HBA 6, HBD 0, PSA 69.67, QED 0.49
Compound (SMILES): Nc1cc2c3c(cccc3c1)C(=O)OC2=O
InChIKey: JUFBFZSMKMBCBO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: Inhibition of Escherichia coli thymidylate synthase A
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 213.19, ALogP 1.73, HBA 4, HBD 1, PSA 69.39, QED 0.41
Compound (SMILES): O=C(Nc1cc2c3c(cccc3c1)C(=O)OC2=O)c1cccc([N+](=O)[O-])c1
InChIKey: OSXSWCMCVSOMMY-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase A
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 362.3, ALogP 3.31, HBA 6, HBD 1, PSA 115.61, QED 0.33
Compound (SMILES): O=C(Nc1cc2c3c(cccc3c1)C(=O)OC2=O)c1ccc([N+](=O)[O-])cc1
InChIKey: DZFDNNYKMKLGKB-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase A
Measurement: Ki = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 362.3, ALogP 3.31, HBA 6, HBD 1, PSA 115.61, QED 0.33
Compound (SMILES): Nc1ccc(C(=O)Nc2cc3c4c(cccc4c2)C(=O)OC3=O)cc1
InChIKey: ZCVBKTXEZSFEQG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: Inhibition of Escherichia coli thymidylate synthase A
Measurement: Ki = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 332.31, ALogP 2.98, HBA 5, HBD 2, PSA 98.49, QED 0.43
Compound (SMILES): O=C(Nc1cc2c3c(cccc3c1)C(=O)OC2=O)c1ccc(C(F)(F)F)cc1
InChIKey: HYTPHFWTBFXNJN-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: Inhibition of Escherichia coli thymidylate synthase A
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 385.3, ALogP 4.42, HBA 4, HBD 1, PSA 72.47, QED 0.52
Compound (SMILES): O=C(Nc1cc2c3c(cccc3c1)C(=O)OC2=O)c1cccc(C(F)(F)F)c1
InChIKey: VCOUDHUSWPBJGO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase A
Measurement: Ki = 44600 nM (pChEMBL 4.349999904632568)
Descriptors: MW 385.3, ALogP 4.42, HBA 4, HBD 1, PSA 72.47, QED 0.52
Compound (SMILES): O=C(Nc1cc2c3c(cccc3c1)C(=O)OC2=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: WKLAJLRCAMPMGT-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase A
Measurement: Ki = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 396.74, ALogP 3.96, HBA 6, HBD 1, PSA 115.61, QED 0.31
Compound (SMILES): O=C(Nc1cc2c3c(cccc3c1)C(=O)OC2=O)c1ccc([N+](=O)[O-])o1
InChIKey: GTDZMYGHVYYPDH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase A
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 352.26, ALogP 2.9, HBA 7, HBD 1, PSA 128.75, QED 0.33
Compound (SMILES): O=C(Cc1cccs1)Nc1cc2c3c(cccc3c1)C(=O)OC2=O
InChIKey: KDTWGFKNQWTYBP-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase A
Measurement: Ki = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 337.36, ALogP 3.39, HBA 5, HBD 1, PSA 72.47, QED 0.59
Compound (SMILES): O=C(Nc1cc2c3c(cccc3c1)C(=O)OC2=O)c1sc2ccccc2c1Cl
InChIKey: DEHAPWWKWFCWSE-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: Inhibition of Escherichia coli thymidylate synthase A
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 407.83, ALogP 5.27, HBA 5, HBD 1, PSA 72.47, QED 0.36
Compound (SMILES): COC(=O)CCC(=O)Nc1cc2c3c(cccc3c1)C(=O)OC2=O
InChIKey: MNXUQYVOTOENAK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase A
Measurement: Ki = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 327.29, ALogP 2.04, HBA 6, HBD 1, PSA 98.77, QED 0.68
Compound (SMILES): O=C1OC(=O)c2cc(NS(=O)(=O)c3ccccc3)cc3cccc1c23
InChIKey: KUQWUQXGRSBRLU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase A
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 353.36, ALogP 2.95, HBA 5, HBD 1, PSA 89.54, QED 0.58
Compound (SMILES): O=C1OC(=O)c2cc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc3cccc1c23
InChIKey: SSICNSUBIIVXDD-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase A
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 398.35, ALogP 2.86, HBA 7, HBD 1, PSA 132.68, QED 0.31
Compound (SMILES): O=C1OC(=O)c2cc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc3cccc1c23
InChIKey: MERSPBBQKJYMFG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase A
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 398.35, ALogP 2.86, HBA 7, HBD 1, PSA 132.68, QED 0.31
Compound (SMILES): O=C1OC(=O)c2cc(NS(=O)(=O)c3cccs3)cc3cccc1c23
InChIKey: XWQZTNNHPINMCX-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase A
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 359.38, ALogP 3.01, HBA 6, HBD 1, PSA 89.54, QED 0.57
Compound (SMILES): O=C1OC(=O)c2cc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc3cccc1c23
InChIKey: YMPSSVSGRBKQDK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase A
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 466.35, ALogP 3.88, HBA 7, HBD 1, PSA 132.68, QED 0.27
Compound (SMILES): O=C1OC(=O)c2cc(NS(=O)(=O)c3ccc(S(=O)(=O)c4ccccc4)s3)cc3cccc1c23
InChIKey: SEGASQFJPYASMO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase A
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 499.55, ALogP 3.85, HBA 8, HBD 1, PSA 123.68, QED 0.33
Compound (SMILES): O=C1OC(=O)c2cc(NS(=O)(=O)c3cc(Cl)sc3Cl)cc3cccc1c23
InChIKey: BQVJJSDSKHLTEQ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase A
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 428.27, ALogP 4.32, HBA 6, HBD 1, PSA 89.54, QED 0.5
Compound (SMILES): O=C1OC(=O)c2cc(NS(=O)(=O)c3cccc4ccccc34)cc3cccc1c23
InChIKey: HKDOHRMWAKYZMM-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase A
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 403.42, ALogP 4.1, HBA 5, HBD 1, PSA 89.54, QED 0.41
Compound (SMILES): O=C1OC(=O)c2cc(NS(=O)(=O)c3cccc4cccnc34)cc3cccc1c23
InChIKey: IQRBPMNHXLWOFJ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase A
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 404.4, ALogP 3.5, HBA 6, HBD 1, PSA 102.43, QED 0.41
Compound (SMILES): O=C1OC(=O)c2cc(NS(=O)(=O)c3cccc4nsnc34)cc3cccc1c23
InChIKey: IVXWTIGCRGUWFE-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase A
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 411.42, ALogP 2.96, HBA 8, HBD 1, PSA 115.32, QED 0.41
Compound (SMILES): O=C(Nc1cc2c3c(cccc3c1)C(=O)OC2=O)c1ccc2c(c1)OCO2
InChIKey: CUANRKHVLTXASO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase A
Measurement: Ki = 57200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 361.31, ALogP 3.13, HBA 6, HBD 1, PSA 90.93, QED 0.56
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)Nc1cc2c3c(cccc3c1)C(=O)OC2=O
InChIKey: KLVDRZSOVYSBFG-CMDGGOBGSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: Inhibition of Escherichia coli thymidylate synthase A
Measurement: Ki = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 377.78, ALogP 4.46, HBA 4, HBD 1, PSA 72.47, QED 0.42
Compound (SMILES): O=C(/C=C/c1cccc(C(F)(F)F)c1)Nc1cc2c3c(cccc3c1)C(=O)OC2=O
InChIKey: OGNXRVSYALJOTB-BQYQJAHWSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: Inhibition of Escherichia coli thymidylate synthase A
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 411.33, ALogP 4.82, HBA 4, HBD 1, PSA 72.47, QED 0.38
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cc2c3c(cccc3c1)C(=O)OC2=O
InChIKey: UGLCLKDDHCJLKY-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: Inhibition of Escherichia coli thymidylate synthase A
Measurement: Ki = 44700 nM (pChEMBL 4.349999904632568)
Descriptors: MW 432.82, ALogP 5.02, HBA 6, HBD 1, PSA 98.5, QED 0.36
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cc2c3c(cccc3c1)C(=O)OC2=O
InChIKey: LKEUPIWKXFFJDX-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase A
Measurement: Ki = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 450.81, ALogP 5.16, HBA 6, HBD 1, PSA 98.5, QED 0.34
Compound (SMILES): O=C1OC(=O)c2cc(NS(=O)(=O)/C=C/c3ccccc3)cc3cccc1c23
InChIKey: SMYBPPBIOQBGQO-MDZDMXLPSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase A
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 379.39, ALogP 3.56, HBA 5, HBD 1, PSA 89.54, QED 0.55
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CCCC(=O)NC(C)(C)C(=O)N2CCCCC2)cc1
InChIKey: SCLYBRBIGNKRRC-RHBSMATHSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 616.76, ALogP 1.53, HBA 9, HBD 6, PSA 177.47, QED 0.21
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CCCC(=O)NC(C)(C)C(=O)N2CCOCC2)cc1
InChIKey: SCNSAZPWYUMFNX-GPXXLQEOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 618.73, ALogP 0.38, HBA 10, HBD 6, PSA 186.7, QED 0.19
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CCCC(=O)NC(C)(C)C(=O)NCCO)cc1
InChIKey: DGVHBNPRVJSTJA-CVMXSPHISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 592.69, ALogP -0.37, HBA 10, HBD 8, PSA 206.49, QED 0.14
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CCCC(=O)NC(C)(C)C(=O)NCC(N)=O)cc1
InChIKey: KLGUVKIYAQVOJN-USLKBVJRSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 605.69, ALogP -0.88, HBA 10, HBD 8, PSA 229.35, QED 0.13
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CCCC(=O)NC(C)(C)C(=O)NCCN(C)C)cc1
InChIKey: QEWADZLDPQYPMV-GPXXLQEOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 619.76, ALogP 0.2, HBA 10, HBD 7, PSA 189.5, QED 0.15
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(C(N)=O)cc1
InChIKey: XWDNYMJGVWIXSI-RGCXKDKSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 421.45, ALogP -0.6, HBA 8, HBD 6, PSA 171.15, QED 0.34
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CC(N)=O)cc1
InChIKey: XEVBYYGNYDWHNR-VPRICQMDSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 9950 nM (pChEMBL 5)
Descriptors: MW 435.48, ALogP -0.67, HBA 8, HBD 6, PSA 171.15, QED 0.32
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CCC(N)=O)cc1
InChIKey: JSKDIDNNRYFOOL-PGPONNFDSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 449.5, ALogP -0.28, HBA 8, HBD 6, PSA 171.15, QED 0.3
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CCCC(N)=O)cc1
InChIKey: VXGQUELVNILVBQ-CKSGFJDPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 463.53, ALogP 0.11, HBA 8, HBD 6, PSA 171.15, QED 0.29
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CCCCC(N)=O)cc1
InChIKey: UAFDNMKUNLIGSG-WDVFSZROSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 477.56, ALogP 0.5, HBA 8, HBD 6, PSA 171.15, QED 0.25
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CCCC(=O)NCCO)cc1
InChIKey: CKQZXLYVUHIJSZ-FLYQRFDZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 507.58, ALogP -0.27, HBA 9, HBD 7, PSA 177.39, QED 0.2
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CCCC(=O)N(C)CCO)cc1
InChIKey: OXOOOMYSGJPFMR-MNDUUMEHSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 521.61, ALogP 0.08, HBA 9, HBD 6, PSA 168.6, QED 0.23
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CCCC(=O)NCCCO)cc1
InChIKey: SNKIRSLOMQBOOE-MNDUUMEHSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 521.61, ALogP 0.12, HBA 9, HBD 7, PSA 177.39, QED 0.18
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CCCC(=O)NCC(N)=O)cc1
InChIKey: GGCCMIWGTPJNRQ-ZJHKXHAFSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 520.58, ALogP -0.77, HBA 9, HBD 7, PSA 200.25, QED 0.19
Compound (SMILES): Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: OQDNRWTXJVMQRZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 454.8, ALogP 4.23, HBA 4, HBD 0, PSA 41.37, QED 0.65
Compound (SMILES): Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: XYVPPGYWYCFKHX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 431.8, ALogP 3.12, HBA 6, HBD 0, PSA 84.51, QED 0.55
Compound (SMILES): Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ccc(S(C)(=O)=O)cc2)CC1
InChIKey: DOIXOAWUUYLHSN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 464.9, ALogP 2.62, HBA 6, HBD 0, PSA 75.51, QED 0.69
Compound (SMILES): Cc1cccc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)c1
InChIKey: WNQNOAKGEJFHNI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 400.83, ALogP 3.52, HBA 4, HBD 0, PSA 41.37, QED 0.79
Compound (SMILES): CC(=O)O[C@H]1C[C@@H]2C[C@@H](OC(=O)c3ccccc3Cl)C[C@@H]1N2C
InChIKey: GMQDRAINJQKNMS-VZAMPYOESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]NMS from muscarinic M2 receptor in Sprague-Dawley rat left atria after 60 mins
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 337.8, ALogP 2.66, HBA 5, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): CC(=O)O[C@@H]1C[C@@H]2C[C@H](OC(=O)c3ccccc3Cl)C[C@@H]1N2C
InChIKey: GMQDRAINJQKNMS-GVAFMPQTSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]NMS from muscarinic M2 receptor in Sprague-Dawley rat left atria after 60 mins
Measurement: Ki = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 337.8, ALogP 2.66, HBA 5, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): CC(=O)O[C@H]1C[C@@H]2C[C@@H](OC(=O)c3ccccc3[N+](=O)[O-])C[C@@H]1N2C
InChIKey: FSGYKLAGSGORJN-VZAMPYOESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]NMS from muscarinic M2 receptor in Sprague-Dawley rat left atria after 60 mins
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 348.36, ALogP 1.92, HBA 7, HBD 0, PSA 98.98, QED 0.47
Compound (SMILES): CC(=O)O[C@@H]1C[C@@H]2C[C@H](OC(=O)c3ccccc3[N+](=O)[O-])C[C@@H]1N2C
InChIKey: FSGYKLAGSGORJN-GVAFMPQTSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]NMS from muscarinic M2 receptor in Sprague-Dawley rat left atria after 60 mins
Measurement: Ki = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 348.36, ALogP 1.92, HBA 7, HBD 0, PSA 98.98, QED 0.47
Compound (SMILES): CC(=O)O[C@H]1C[C@@H]2C[C@@H](OC(=O)Cc3ccccc3)C[C@@H]1N2C
InChIKey: PQJZUIOEFRGPGF-YVSFHVDLSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]NMS from muscarinic M2 receptor in Sprague-Dawley rat left atria after 60 mins
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 317.38, ALogP 1.94, HBA 5, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): CC(=O)O[C@@H]1C[C@@H]2C[C@H](OC(=O)Cc3ccccc3)C[C@@H]1N2C
InChIKey: PQJZUIOEFRGPGF-LUKYLMHMSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]NMS from muscarinic M2 receptor in Sprague-Dawley rat left atria after 60 mins
Measurement: Ki = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 317.39, ALogP 1.94, HBA 5, HBD 0, PSA 55.84, QED 0.79