lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1cccc(-c2cccc(C(F)(F)F)n2)c1
InChIKey: CVEHIQGCKISXFD-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 = 1999.86 nM (pChEMBL 5.699999809265137)
Descriptors: MW 502.5, ALogP 5.69, HBA 7, HBD 1, PSA 104.97, QED 0.36
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2ncccc2C(F)(F)F)cc1
InChIKey: BBURYGYIKXOAQQ-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 = 1999.86 nM (pChEMBL 5.699999809265137)
Descriptors: MW 502.5, ALogP 5.69, HBA 7, HBD 1, PSA 104.97, QED 0.36
Compound (SMILES): Cn1nccc1-c1ccc(C#N)cc1Oc1cc(F)c(S(=O)(=O)Nc2ncc(Cl)s2)cc1F
InChIKey: ZVPPPCVHOIQMGD-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 = 1999.86 nM (pChEMBL 5.699999809265137)
Descriptors: MW 507.93, ALogP 4.94, HBA 8, HBD 1, PSA 109.9, QED 0.4
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cnc(N)nc1-c1ccccc1
InChIKey: XICOFFGZNOWLHN-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 = 2030.02 nM (pChEMBL 5.690000057220459)
Descriptors: MW 451.49, ALogP 3.04, HBA 10, HBD 2, PSA 156.77, QED 0.45
Compound (SMILES): Cc1cccc(-c2ccc(F)cc2)c1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: UAYYZCKWQXXJGZ-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 = 2030.02 nM (pChEMBL 5.690000057220459)
Descriptors: MW 466.52, ALogP 5.12, HBA 7, HBD 1, PSA 104.97, QED 0.42
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1cc(C2CC2)nn1C1CCCCC1
InChIKey: YFIGMJSARDSKIF-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 = 2050.22 nM (pChEMBL 5.690000057220459)
Descriptors: MW 469.59, ALogP 5.19, HBA 8, HBD 1, PSA 109.9, QED 0.51
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccccc1-c1nnco1
InChIKey: MUQWTOMEBVOHEY-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 = 2089.78 nM (pChEMBL 5.679999828338623)
Descriptors: MW 425.45, ALogP 3.66, HBA 9, HBD 1, PSA 131, QED 0.5
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-n2ccc(C(F)(F)F)n2)nc1
InChIKey: NZWQEZLIMAWVAS-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 = 2099.91 nM (pChEMBL 5.679999828338623)
Descriptors: MW 492.46, ALogP 4.21, HBA 9, HBD 1, PSA 122.79, QED 0.43
Compound (SMILES): Cn1ncnc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N
InChIKey: BLJSZTLDQLCHAZ-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 = 2099.91 nM (pChEMBL 5.679999828338623)
Descriptors: MW 472.94, ALogP 4.06, HBA 9, HBD 1, PSA 122.79, QED 0.45
Compound (SMILES): CC(C)(C)n1cc(Cc2cccc(Oc3ccc(S(=O)(=O)Nc4cscn4)cc3C#N)c2)cn1
InChIKey: VMWIIVHPOCRPHW-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 = 2099.91 nM (pChEMBL 5.679999828338623)
Descriptors: MW 493.61, ALogP 5.15, HBA 8, HBD 1, PSA 109.9, QED 0.38
Compound (SMILES): CC(C)(C#N)c1ccc(Oc2cc(F)c(S(=O)(=O)Nc3nncs3)cc2Cl)c(-c2ccnnc2)c1
InChIKey: XPGCATDCNBPISB-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 = 1299.87 nM (pChEMBL 5.889999866485596)
Descriptors: MW 530.99, ALogP 5.18, HBA 9, HBD 1, PSA 130.75, QED 0.35
Compound (SMILES): Cc1nsc(NS(=O)(=O)c2ccc(Oc3ccccc3-c3ccccc3)c(C#N)c2)n1
InChIKey: QCSHEAVOKYIGDL-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 = 1299.87 nM (pChEMBL 5.889999866485596)
Descriptors: MW 448.53, ALogP 4.98, HBA 7, HBD 1, PSA 104.97, QED 0.45
Compound (SMILES): Cc1coc(-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)n1
InChIKey: SNXLUHDFVVSFJF-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 = 1299.87 nM (pChEMBL 5.889999866485596)
Descriptors: MW 472.94, ALogP 5.22, HBA 8, HBD 1, PSA 118.11, QED 0.41
Compound (SMILES): Cn1nccc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1
InChIKey: HYGKFYNJUYBAEK-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 = 1299.87 nM (pChEMBL 5.889999866485596)
Descriptors: MW 437.51, ALogP 4.01, HBA 8, HBD 1, PSA 109.9, QED 0.49
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ccccn2)cc1C#N
InChIKey: QNCVYRPEZGNWJE-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 = 1299.87 nM (pChEMBL 5.889999866485596)
Descriptors: MW 465.92, ALogP 4.6, HBA 7, HBD 1, PSA 109.9, QED 0.45
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(F)cc1-c1cnn(CC(F)(F)F)c1
InChIKey: RDRMMVKUWBEORA-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 = 1299.87 nM (pChEMBL 5.889999866485596)
Descriptors: MW 523.49, ALogP 5.17, HBA 8, HBD 1, PSA 109.9, QED 0.33
Compound (SMILES): O=S(=O)(Nc1cscn1)c1cc(Cl)c(Oc2ccc(Cl)cc2-c2cnn[nH]2)cc1F
InChIKey: JGKJALIHOJOQRB-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 = 1299.87 nM (pChEMBL 5.889999866485596)
Descriptors: MW 486.34, ALogP 4.97, HBA 7, HBD 2, PSA 109.86, QED 0.4
Compound (SMILES): COc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccccc1-c1ccccc1
InChIKey: ZHQNMSODCATLPL-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 = 1320.08 nM (pChEMBL 5.880000114440918)
Descriptors: MW 439.52, ALogP 4.81, HBA 7, HBD 1, PSA 90.41, QED 0.44
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Oc2cccc(-c3ccccc3)c2)cc1F
InChIKey: UEVUCKPLORNTOK-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 = 1369.94 nM (pChEMBL 5.860000133514404)
Descriptors: MW 426.49, ALogP 5.54, HBA 5, HBD 1, PSA 68.29, QED 0.44
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccccc1C1CC1
InChIKey: ONAHMEFQENTIIU-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 = 1389.95 nM (pChEMBL 5.860000133514404)
Descriptors: MW 431.93, ALogP 5.14, HBA 6, HBD 1, PSA 92.08, QED 0.58
Compound (SMILES): Cn1ccc(-c2c(F)cccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)n1
InChIKey: JIDRVOGKPUBPOL-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 = 1429.88 nM (pChEMBL 5.840000152587891)
Descriptors: MW 456.48, ALogP 3.54, HBA 9, HBD 1, PSA 122.79, QED 0.47
Compound (SMILES): O=S(=O)(Nc1ncns1)c1ccc(Oc2ccccc2-c2ccccc2)cc1Cl
InChIKey: AKQHXYRJJDLTCY-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 = 1440.12 nM (pChEMBL 5.840000152587891)
Descriptors: MW 443.94, ALogP 5.45, HBA 6, HBD 1, PSA 81.18, QED 0.43
Compound (SMILES): Cn1nc(Cc2ccc(Cl)cc2)cc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1F
InChIKey: DNSMXBCPGHLWHS-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 = 1469.94 nM (pChEMBL 5.829999923706055)
Descriptors: MW 478.96, ALogP 4.85, HBA 7, HBD 1, PSA 86.11, QED 0.41
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ccon2)cc1C#N
InChIKey: ZDVCEGWSAUVYJA-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 = 1500.03 nM (pChEMBL 5.820000171661377)
Descriptors: MW 455.88, ALogP 4.19, HBA 8, HBD 1, PSA 123.04, QED 0.46
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-n2ccc(C(F)(F)F)n2)cc1C(F)(F)F
InChIKey: BRTRPHWSIQPBSR-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 = 1500.03 nM (pChEMBL 5.820000171661377)
Descriptors: MW 559.47, ALogP 5.83, HBA 8, HBD 1, PSA 109.9, QED 0.3
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncsc2F)cc1C#N
InChIKey: ZCGOYAHDZCXWRR-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 = 1500.03 nM (pChEMBL 5.820000171661377)
Descriptors: MW 489.94, ALogP 4.8, HBA 8, HBD 1, PSA 109.9, QED 0.42
Compound (SMILES): O=S(=O)(Nc1ncc(Cl)s1)c1ccc(Oc2ccccc2-c2ccccc2)c(F)c1
InChIKey: DWRUSYXNROPBHX-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 = 1510.08 nM (pChEMBL 5.820000171661377)
Descriptors: MW 460.94, ALogP 6.2, HBA 5, HBD 1, PSA 68.29, QED 0.37
Compound (SMILES): Cc1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2F)c(-c2c(C)cnn2C(C)(C)C)c1
InChIKey: IAHXOEHPLUOICI-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 = 1510.08 nM (pChEMBL 5.820000171661377)
Descriptors: MW 500.62, ALogP 6.11, HBA 7, HBD 1, PSA 86.11, QED 0.35
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(Cc2ccc(Cl)cc2)nn1CC(N)=O
InChIKey: CMVATMYSIIEDTP-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 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 529.99, ALogP 2.93, HBA 10, HBD 2, PSA 165.88, QED 0.33
Compound (SMILES): Cc1csc(NS(=O)(=O)c2ccc(Oc3ccccc3-c3ccccc3)c(C#N)c2)n1
InChIKey: GVMDPIVLIPGNQA-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 = 1580.16 nM (pChEMBL 5.800000190734863)
Descriptors: MW 447.54, ALogP 5.58, HBA 6, HBD 1, PSA 92.08, QED 0.42
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(C2CC2)nn1-c1cc(F)ccc1F
InChIKey: BNYDAEZFGMHAJL-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 = 1599.93 nM (pChEMBL 5.800000190734863)
Descriptors: MW 500.51, ALogP 4.34, HBA 9, HBD 1, PSA 122.79, QED 0.4
Compound (SMILES): N#Cc1cncc(-c2cc(C(F)(F)F)ccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)c1
InChIKey: HLQASKFKKAGPQW-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 = 1599.93 nM (pChEMBL 5.800000190734863)
Descriptors: MW 528.5, ALogP 4.96, HBA 9, HBD 1, PSA 141.65, QED 0.37
Compound (SMILES): Cc1cc(C(F)(F)F)nn1-c1cccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c1
InChIKey: GSRVXYLMTNYLGN-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 = 1599.93 nM (pChEMBL 5.800000190734863)
Descriptors: MW 505.5, ALogP 5.12, HBA 8, HBD 1, PSA 109.9, QED 0.39
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2cccnn2)cc1C#N
InChIKey: SHXURZAWLAAZIF-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 = 1599.93 nM (pChEMBL 5.800000190734863)
Descriptors: MW 466.91, ALogP 4, HBA 8, HBD 1, PSA 122.79, QED 0.46
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-n2ccc(C3CC3)n2)cc1
InChIKey: OMHDJTMIEARRLX-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 = 1599.93 nM (pChEMBL 5.800000190734863)
Descriptors: MW 463.54, ALogP 4.67, HBA 8, HBD 1, PSA 109.9, QED 0.43
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1-n1cnnn1
InChIKey: YRZSLEMJTUQMCG-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 = 1599.93 nM (pChEMBL 5.800000190734863)
Descriptors: MW 459.9, ALogP 3.24, HBA 10, HBD 1, PSA 135.68, QED 0.46
Compound (SMILES): Cn1nccc1-c1cc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)ccc1Cl
InChIKey: PMKVVZFBFHBVST-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 = 1599.93 nM (pChEMBL 5.800000190734863)
Descriptors: MW 471.95, ALogP 4.66, HBA 8, HBD 1, PSA 109.9, QED 0.44
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(F)cc2-c2ccn[nH]2)cc1F
InChIKey: RKCVHXGBYDXSSM-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 = 1599.93 nM (pChEMBL 5.800000190734863)
Descriptors: MW 434.45, ALogP 4.4, HBA 6, HBD 2, PSA 96.97, QED 0.47
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2ccccc2)cc1
InChIKey: CSQOKQWYFROFEC-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 = 1669.94 nM (pChEMBL 5.78000020980835)
Descriptors: MW 433.51, ALogP 5.27, HBA 6, HBD 1, PSA 92.08, QED 0.45
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ncc(F)s3)cc2F)cc1
InChIKey: ICVXWXDAKMYUMQ-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 = 1699.81 nM (pChEMBL 5.769999980926514)
Descriptors: MW 516.47, ALogP 5.43, HBA 7, HBD 1, PSA 86.11, QED 0.35
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2cccc(C(F)(F)F)n2)cc1
InChIKey: JXKPEVNQHQLOLQ-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 = 1699.81 nM (pChEMBL 5.769999980926514)
Descriptors: MW 502.5, ALogP 5.69, HBA 7, HBD 1, PSA 104.97, QED 0.36
Compound (SMILES): Cc1cc(-c2cccc(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3C#N)c2)n(CCN(C)C)n1
InChIKey: URMVJDQUVOHGPW-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 = 1699.81 nM (pChEMBL 5.769999980926514)
Descriptors: MW 508.63, ALogP 4.34, HBA 9, HBD 1, PSA 113.14, QED 0.36
Compound (SMILES): Cn1ccnc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N
InChIKey: TXFAXWTUUKEGPC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 471.95, ALogP 4.66, HBA 8, HBD 1, PSA 109.9, QED 0.44
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(-c2nc(CO)co2)cc1
InChIKey: VRSXRFZOXCHETO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 455.48, ALogP 3.15, HBA 10, HBD 2, PSA 151.23, QED 0.43
Compound (SMILES): O=S(=O)(Nc1cscn1)c1ccc(Oc2ccc(Cl)cc2-c2cn[nH]c2)cc1F
InChIKey: DYTBCODAIBWUMF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 450.9, ALogP 4.92, HBA 6, HBD 2, PSA 96.97, QED 0.43
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2F)cc1
InChIKey: CTVKAEVLKCFICD-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 498.48, ALogP 5.29, HBA 7, HBD 1, PSA 86.11, QED 0.37
Compound (SMILES): Cn1nccc1-c1cc(Br)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C(N)=O
InChIKey: RMJJIFSZYADZPZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 535.41, ALogP 3.39, HBA 9, HBD 2, PSA 142.09, QED 0.37
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-n2cc(F)cn2)cc1
InChIKey: XHMICHUAVCZSAK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 441.47, ALogP 3.93, HBA 8, HBD 1, PSA 109.9, QED 0.49
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccccc1-c1ccccc1
InChIKey: VZYWVZQASSRTRZ-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 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 422.53, ALogP 5.71, HBA 5, HBD 1, PSA 68.29, QED 0.43
Compound (SMILES): COc1ccccc1-c1ccccc1Oc1ccc(S(=O)(=O)Nc2nccs2)c(F)c1
InChIKey: DLFVOXQYODIJES-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 = 1029.91 nM (pChEMBL 5.989999771118164)
Descriptors: MW 456.52, ALogP 5.55, HBA 6, HBD 1, PSA 77.52, QED 0.39
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCN(Cc1cnco1)CC3
InChIKey: NMJMSKLEZGNFJH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 300.39, ALogP 2.47, HBA 6, HBD 1, PSA 68.18, QED 0.79
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCN(Cc1cscn1)CC3
InChIKey: KFUGNQAXLKYRFD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 316.45, ALogP 2.94, HBA 6, HBD 1, PSA 55.04, QED 0.79
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCN(Cc1cnc[nH]1)CC3
InChIKey: HCQFHRLKBNOPPR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 299.4, ALogP 2.2, HBA 5, HBD 2, PSA 70.83, QED 0.76
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCN(Cc1ncon1)CC3
InChIKey: FYQHJBWTSJMLHO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 301.37, ALogP 1.86, HBA 7, HBD 1, PSA 81.07, QED 0.78
Compound (SMILES): Cn1cc(CN2CCc3cc4nc(N)sc4cc3CC2)cn1
InChIKey: MGAPVOBBWDUNPY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 313.43, ALogP 2.21, HBA 6, HBD 1, PSA 59.97, QED 0.79
Compound (SMILES): Cn1ccc(CN2CCc3cc4nc(N)sc4cc3CC2)n1
InChIKey: NCWVNDFDZCITBX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 313.43, ALogP 2.21, HBA 6, HBD 1, PSA 59.97, QED 0.79
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCN(CCO)CC3
InChIKey: XHEBHLZOXYYZHW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 263.37, ALogP 1.27, HBA 5, HBD 2, PSA 62.38, QED 0.86
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCN(C(=O)c1ccccc1)CC3
InChIKey: PKCKYGUNWTVCMU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 323.42, ALogP 3.12, HBA 4, HBD 1, PSA 59.22, QED 0.75
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCN(Cc1ccccc1)CC3
InChIKey: RRGCMCQNBGLNIY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 309.44, ALogP 3.48, HBA 4, HBD 1, PSA 42.15, QED 0.79
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCN(Cc1ccc(F)cc1)CC3
InChIKey: MKDLXJCYMYXNFZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 327.43, ALogP 3.62, HBA 4, HBD 1, PSA 42.15, QED 0.78
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCN(Cc1cccc(F)c1)CC3
InChIKey: JGVMWDMAURDGRG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 327.43, ALogP 3.62, HBA 4, HBD 1, PSA 42.15, QED 0.78
Compound (SMILES): COc1ccc(CN2CCc3cc4nc(N)sc4cc3CC2)cc1
InChIKey: PSUZWXPLCPNBMO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 339.46, ALogP 3.49, HBA 5, HBD 1, PSA 51.38, QED 0.79
Compound (SMILES): COc1cccc(CN2CCc3cc4nc(N)sc4cc3CC2)c1
InChIKey: BZZOYRXQTHGWNC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 339.46, ALogP 3.49, HBA 5, HBD 1, PSA 51.38, QED 0.79
Compound (SMILES): CN(C)C(=O)c1ccc(CN2CCc3cc4nc(N)sc4cc3CC2)cc1
InChIKey: DJFZOPTYMZKMLN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 380.52, ALogP 3.18, HBA 5, HBD 1, PSA 62.46, QED 0.76
Compound (SMILES): CN(C)C(=O)c1cccc(CN2CCc3cc4nc(N)sc4cc3CC2)c1
InChIKey: QYXHDXVSRFUNRT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 380.52, ALogP 3.18, HBA 5, HBD 1, PSA 62.46, QED 0.76
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCN(Cc1ccccn1)CC3
InChIKey: AXPYIOMRILIFDB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 310.43, ALogP 2.87, HBA 5, HBD 1, PSA 55.04, QED 0.79
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCN(Cc1cccnc1)CC3
InChIKey: JPKHZHOYEQNEDE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 310.43, ALogP 2.87, HBA 5, HBD 1, PSA 55.04, QED 0.79
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCN(Cc1ccncc1)CC3
InChIKey: BRTSZCMNYQGHSJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 310.43, ALogP 2.87, HBA 5, HBD 1, PSA 55.04, QED 0.79
Compound (SMILES): CCN[C@@H]1Cc2cc3nc(N)sc3cc2C1
InChIKey: GTXFOEHPKNATLV-SECBINFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 dopamine receptor expressed in CHO cell membrane by GTPgammaS-binding assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 233.34, ALogP 1.96, HBA 4, HBD 2, PSA 50.94, QED 0.83
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCNCC3
InChIKey: LHRPHLZKEFNWMU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 219.31, ALogP 1.57, HBA 4, HBD 2, PSA 50.94, QED 0.71
Compound (SMILES): CN1CCc2cc3nc(N)sc3cc2CC1
InChIKey: CVHMNBOWZFIXEJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 233.34, ALogP 1.91, HBA 4, HBD 1, PSA 42.15, QED 0.76
Compound (SMILES): CCN1CCc2cc3nc(N)sc3cc2CC1
InChIKey: JWBVNNFHWXWIGX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 247.37, ALogP 2.3, HBA 4, HBD 1, PSA 42.15, QED 0.84
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCN(C1CC1)CC3
InChIKey: OTVFQSZCLHMKKL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 259.38, ALogP 2.44, HBA 4, HBD 1, PSA 42.15, QED 0.86
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCN(CC(F)(F)F)CC3
InChIKey: GRPNKXLCPYIYSQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 301.34, ALogP 2.84, HBA 4, HBD 1, PSA 42.15, QED 0.88
Compound (SMILES): CN(C)C(=O)CN1CCc2cc3nc(N)sc3cc2CC1
InChIKey: RQPDIRHNVASJQG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 304.42, ALogP 1.37, HBA 5, HBD 1, PSA 62.46, QED 0.91
Compound (SMILES): N#Cc1ccn(-c2cccc(N3CCN(CCCCCCc4ccccc4)CC3)c2)c1
InChIKey: UVAKKIBSHAPQFH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain homogenate using [3Hethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 412.58, ALogP 5.27, HBA 4, HBD 0, PSA 35.2, QED 0.45
Compound (SMILES): NC(=O)c1ccn(-c2cccc(N3CCN(CCCCCCc4ccccc4)CC3)c2)c1
InChIKey: FVMSYCQUAMMCEU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH using [3Hethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.6, ALogP 4.5, HBA 4, HBD 1, PSA 54.5, QED 0.48
Compound (SMILES): O=C(NCCCCCCc1ccccc1)N1CCN(c2cccc(-n3cccc3)c2)CC1
InChIKey: LQZFYQVGXRQIDS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain homogenate using [3Hethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 430.6, ALogP 5.11, HBA 3, HBD 1, PSA 40.51, QED 0.48
Compound (SMILES): NC(=O)c1ccn(-c2cccc(N3CCN(C(=O)NCCCCCCc4ccccc4)CC3)c2)c1
InChIKey: RCARHKRUKNVUIU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain homogenate using [3Hethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 473.62, ALogP 4.21, HBA 4, HBD 2, PSA 83.6, QED 0.43
Compound (SMILES): NC(=O)c1ccn(-c2cccc(C(=O)N3CCN(CCCCCCc4ccccc4)CC3)c2)c1
InChIKey: NFCJUFUOICHTGD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain homogenate using [3Hethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 458.61, ALogP 4.14, HBA 4, HBD 1, PSA 71.57, QED 0.46
Compound (SMILES): CCCCOc1ccc(NC(=O)Oc2cccc(N3CCNCC3)c2)cc1
InChIKey: SFZOMIUWFZEMNS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain homogenate using [3Hethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 369.47, ALogP 3.89, HBA 5, HBD 2, PSA 62.83, QED 0.73
Compound (SMILES): CN1CCN(c2cccc(OC(=O)NCCCCCCc3ccccc3)c2)CC1
InChIKey: UEIWJSCSORHTEB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain homogenate using [3Hethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 395.55, ALogP 4.33, HBA 4, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): O=C(NCCCCCCc1ccccc1)Oc1cccc(N2CCNCC2)c1
InChIKey: URQZAWXPNLXLOK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH using [3Hethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 381.52, ALogP 3.99, HBA 4, HBD 2, PSA 53.6, QED 0.65
Compound (SMILES): CCCCCCCOc1ccc(NC(=O)Oc2cccc(N3CCNCC3)c2)cc1
InChIKey: KRCLPAGVJVBLJR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain homogenate using [3Hethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 411.55, ALogP 5.06, HBA 5, HBD 2, PSA 62.83, QED 0.54
Compound (SMILES): Fc1ccc(OCCCCOc2cccc(N3CCNCC3)c2)cc1
InChIKey: VHQMOFOIILJHJS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain homogenate using [3Hethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 344.43, ALogP 3.47, HBA 4, HBD 1, PSA 33.73, QED 0.74
Compound (SMILES): C/C(=N\OC(=O)N1CCCCC1)c1cccc(N2CCN(C)CC2)c1
InChIKey: WDHLPMZUVFLMEY-CAPFRKAQSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain homogenate using [3Hethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 344.46, ALogP 2.78, HBA 5, HBD 0, PSA 48.38, QED 0.48
Compound (SMILES): O=S1(=O)C=Cc2cc(O)ccc2O1
InChIKey: VAQVBXKIUYUXIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 Ala65Ser and Asn67Gln double mutant expressed in Escherichia coli strain BL21 (DE3) after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 198.2, ALogP 1.09, HBA 4, HBD 1, PSA 63.6, QED 0.63
Compound (SMILES): COS(=O)(=O)c1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: NTUIGAAQJSDCJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 Ala65Ser and Asn67Gln double mutant expressed in Escherichia coli strain BL21 (DE3) after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 276.29, ALogP 0.71, HBA 6, HBD 0, PSA 86.74, QED 0.74
Compound (SMILES): O=S1(=O)C=Cc2cc(OCc3ccccc3)ccc2O1
InChIKey: NTJZZKMLOPYFGA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 Ala65Ser and Asn67Gln double mutant expressed in Escherichia coli strain BL21 (DE3) after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 288.32, ALogP 2.96, HBA 4, HBD 0, PSA 52.6, QED 0.81
Compound (SMILES): O=S1(=O)C=Cc2c(ccc3ccccc23)O1
InChIKey: CTICYRBFRXPYCJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane CA12 catalytic domain after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 232.26, ALogP 2.53, HBA 3, HBD 0, PSA 43.37, QED 0.66
Compound (SMILES): O=S1(=O)C=Cc2cc(Br)ccc2O1
InChIKey: BYPOCOXKCSGRRI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 Ala65Ser and Asn67Gln double mutant expressed in Escherichia coli strain BL21 (DE3) after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 261.1, ALogP 2.14, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: NXOYKLJCFGWVSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane CA12 catalytic domain after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 3160 nM (pChEMBL 5.5)
Descriptors: MW 227.2, ALogP 1.29, HBA 5, HBD 0, PSA 86.51, QED 0.41
Compound (SMILES): Nc1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: GQUUECLXAQBCKQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane CA12 catalytic domain after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 197.22, ALogP 0.96, HBA 4, HBD 1, PSA 69.39, QED 0.5
Compound (SMILES): O=S1(=O)C=Cc2cc(Cl)cc(Cl)c2O1
InChIKey: PSVKLEMPCAGEHY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane CA12 catalytic domain after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 251.09, ALogP 2.69, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3cc(-c4ccccc4)nn3)ccc2O1
InChIKey: QPIOYQHQKNXZCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane CA12 catalytic domain after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 325.35, ALogP 2.63, HBA 6, HBD 0, PSA 74.08, QED 0.68
Compound (SMILES): COC(=O)c1cn(-c2ccc3c(c2)C=CS(=O)(=O)O3)nn1
InChIKey: RBLLOHOTIYAAOC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane CA12 catalytic domain after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 307.29, ALogP 0.75, HBA 8, HBD 0, PSA 100.38, QED 0.6
Compound (SMILES): CCOC(=O)c1cn(-c2ccc3c(c2)C=CS(=O)(=O)O3)nn1
InChIKey: CKTQOKVHYJKNMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane CA12 catalytic domain after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 321.31, ALogP 1.14, HBA 8, HBD 0, PSA 100.38, QED 0.62
Compound (SMILES): C[Si](C)(C)c1cn(-c2ccc3c(c2)C=CS(=O)(=O)O3)nn1
InChIKey: AZIZDXJGHAGKNH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane CA12 catalytic domain after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 321.43
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3cc(CO)nn3)ccc2O1
InChIKey: FSIMAZIDIMSLOP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane CA12 catalytic domain after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 279.28, ALogP 0.45, HBA 7, HBD 1, PSA 94.31, QED 0.8
Compound (SMILES): CCN(CC)Cc1cn(-c2ccc3c(c2)C=CS(=O)(=O)O3)nn1
InChIKey: IELXQZMNQOZGBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane CA12 catalytic domain after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 334.4, ALogP 1.8, HBA 7, HBD 0, PSA 77.32, QED 0.78
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3cc(-c4ccc(OC(F)(F)F)cc4)nn3)ccc2O1
InChIKey: AHDBCRUSRJUFHQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane CA12 catalytic domain after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 409.35, ALogP 3.53, HBA 7, HBD 0, PSA 83.31, QED 0.62
Compound (SMILES): COc1ccc(-c2cn(-c3ccc4c(c3)C=CS(=O)(=O)O4)nn2)cc1
InChIKey: MYGNMPNPSLIBHM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane CA12 catalytic domain after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 355.38, ALogP 2.64, HBA 7, HBD 0, PSA 83.31, QED 0.67
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3cc(-c4cccc(C(F)(F)F)c4)nn3)ccc2O1
InChIKey: KWCHTJIVCWOEQW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane CA12 catalytic domain after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 393.35, ALogP 3.65, HBA 6, HBD 0, PSA 74.08, QED 0.62
Compound (SMILES): COc1cccc(-c2cn(-c3ccc4c(c3)C=CS(=O)(=O)O4)nn2)c1
InChIKey: NMQKXXPUGDIISQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane CA12 catalytic domain after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 355.38, ALogP 2.64, HBA 7, HBD 0, PSA 83.31, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)N(CCCN)[C@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIKey: QJZRFPJCWMNVAV-MHZLTWQESA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Binding affinity to human recombinant LC3B assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 517.07, ALogP 5.59, HBA 5, HBD 1, PSA 81.22, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: CYXJGNUHXUIEQM-MOAULALOSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Competitive inhibition of caspase-like activity of proteasome beta 1 subunit in HEK293T cells after 4 hrs by SDS-PAGE analysis in presence of BODIPY-BODIPY-TMR-epoxomicin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 653.85, ALogP 3.71, HBA 7, HBD 4, PSA 196.22, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(N)cc1
InChIKey: UCTOBVOKJFKDPY-QXYKVNGXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of proteasome beta 5 subunit in HEK-293T cell lysates using BODIPY-BODIPY-TMR-epoxomicin as probe after 1 hr by SDS-PAGE analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 639.82, ALogP 3.84, HBA 7, HBD 4, PSA 196.22, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccncc1
InChIKey: WHVYESMRKLYYEO-QNXMMZNOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of proteasome beta 5 subunit in HEK-293T cell lysates using BODIPY-BODIPY-TMR-epoxomicin as probe after 1 hr by SDS-PAGE analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 625.8, ALogP 3.65, HBA 7, HBD 3, PSA 183.09, QED 0.14
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1)C(C)C
InChIKey: YHIZZZRSMFJLII-CMSKXGNJSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of caspase-like activity of proteasome in human RPMI-8226 cells after 6 hrs by proteasomeGlo assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 574.7, ALogP 0.68, HBA 8, HBD 6, PSA 187.92, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: YIGNKMPOJDLDAJ-BZNPCLEFSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Competitive inhibition of caspase-like activity of proteasome beta 1 subunit in HEK293T cells after 4 hrs by SDS-PAGE analysis in presence of BODIPY-BODIPY-TMR-epoxomicin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 688.85, ALogP 3.31, HBA 8, HBD 4, PSA 209.11, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1nc(C)n(-c2cc(Cl)cc(Cl)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JFXVKWGREWRRKD-WRTIUAHLSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 800.79, ALogP 2.52, HBA 9, HBD 8, PSA 252.1, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1nc(C)n(-c2ccc(Cl)cc2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KNXLTWJJQOCPST-NELKFLMZSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 766.35, ALogP 1.87, HBA 9, HBD 8, PSA 252.1, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1nc(C)n(-c2cccc(Cl)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JDTRKSJSYDEMPH-NELKFLMZSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 766.35, ALogP 1.87, HBA 9, HBD 8, PSA 252.1, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1nc(C)n(-c2cccc(C)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PYYUZHFPNHCPFF-WWMNZPEASA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 51050 nM (pChEMBL 4.289999961853027)
Descriptors: MW 745.93, ALogP 1.52, HBA 9, HBD 8, PSA 252.1, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1cc(C)n(-c2ccccc2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HJNQGXKNVICPPM-BWYLNIMESA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 54200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 730.91, ALogP 1.82, HBA 8, HBD 8, PSA 239.21, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1cc(C)n(-c2cc(Cl)cc(Cl)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VYEBALSIYGLDQK-SLUOTGAWSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 799.8, ALogP 3.12, HBA 8, HBD 8, PSA 239.21, QED 0.05