lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CCNC(=O)c1ccc(N2CCC(Oc3cccc(F)c3)CC2)nn1
InChIKey: IEWHHWAYORZAJV-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 386.47, ALogP 3.44, HBA 5, HBD 1, PSA 67.35, QED 0.79
Compound (SMILES): CC(C)CCNC(=O)c1ccc(N2CCC(Oc3ccc(F)cc3)CC2)nn1
InChIKey: YHCLXEAUMKGRAG-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 386.47, ALogP 3.44, HBA 5, HBD 1, PSA 67.35, QED 0.79
Compound (SMILES): CC(C)CCNC(=O)c1ccc(N2CCC(Oc3cccc(F)c3F)CC2)nn1
InChIKey: LNMJMHYQUZIXLW-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 404.46, ALogP 3.58, HBA 5, HBD 1, PSA 67.35, QED 0.76
Compound (SMILES): CC(C)CCNC(=O)c1ccc(N2CCC(Oc3ccc(F)cc3F)CC2)nn1
InChIKey: ZKHXDULTCHZFJW-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 404.46, ALogP 3.58, HBA 5, HBD 1, PSA 67.35, QED 0.76
Compound (SMILES): CC(C)CCNC(=O)c1ccc(N2CCC(Oc3cc(F)ccc3F)CC2)nn1
InChIKey: JHIWMXLEYLTYOS-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 404.46, ALogP 3.58, HBA 5, HBD 1, PSA 67.35, QED 0.76
Compound (SMILES): CC(C)CCNC(=O)c1ccc(N2CCC(Oc3c(F)cccc3F)CC2)nn1
InChIKey: IWSXNYWHMLHGSY-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 404.46, ALogP 3.58, HBA 5, HBD 1, PSA 67.35, QED 0.76
Compound (SMILES): CC(C)CCNC(=O)c1ccc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)nn1
InChIKey: VVRXTWRWBQJHOU-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 436.48, ALogP 4.32, HBA 5, HBD 1, PSA 67.35, QED 0.7
Compound (SMILES): CC(C)CCNC(=O)c1ccc(N2CCC(Oc3ccccc3Cl)CC2)nn1
InChIKey: FSEPYFXYASODRH-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 402.93, ALogP 3.95, HBA 5, HBD 1, PSA 67.35, QED 0.76
Compound (SMILES): CC(C)CCNC(=O)c1ccc(N2CCC(Oc3cc(Cl)ccc3Cl)CC2)nn1
InChIKey: ZFQWVTMHAOIZRW-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 437.37, ALogP 4.61, HBA 5, HBD 1, PSA 67.35, QED 0.69
Compound (SMILES): CNC(=O)c1ccc(N2CCC(Oc3ccccc3F)CC2)nn1
InChIKey: INMAVADHDSNPIQ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 330.36, ALogP 2.02, HBA 5, HBD 1, PSA 67.35, QED 0.93
Compound (SMILES): CNC(=O)c1ccc(N2CCC(Oc3ccccc3Cl)CC2)nn1
InChIKey: KBJMMQSOWIEIHG-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 346.82, ALogP 2.54, HBA 5, HBD 1, PSA 67.35, QED 0.92
Compound (SMILES): CNC(=O)c1ccc(N2CCC(Oc3ccccc3Br)CC2)nn1
InChIKey: RIVGOTVQHDPUGG-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 391.27, ALogP 2.65, HBA 5, HBD 1, PSA 67.35, QED 0.87
Compound (SMILES): CNC(=O)c1ccc(N2CCC(Oc3ccccc3C#N)CC2)nn1
InChIKey: HIPSFBXGHMKRAR-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 337.38, ALogP 1.76, HBA 6, HBD 1, PSA 91.14, QED 0.91
Compound (SMILES): CNC(=O)c1ccc(N2CCC(Oc3cc(Cl)ccc3Cl)CC2)nn1
InChIKey: MZQADXGWPVWOGU-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 381.26, ALogP 3.19, HBA 5, HBD 1, PSA 67.35, QED 0.88
Compound (SMILES): CNC(=O)c1ccc(N2CCC(Oc3cc(F)ccc3Cl)CC2)nn1
InChIKey: YMDSHUUWMNADSA-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 364.81, ALogP 2.68, HBA 5, HBD 1, PSA 67.35, QED 0.9
Compound (SMILES): NC(=O)c1ccc(N2CCC(Oc3ccccc3Cl)CC2)nn1
InChIKey: HGTXCVVPYITMIX-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 332.79, ALogP 2.28, HBA 5, HBD 1, PSA 81.34, QED 0.93
Compound (SMILES): NC(=O)c1ccc(N2CCC(Oc3cc(F)ccc3Cl)CC2)nn1
InChIKey: RCJAVCRBUKQGIK-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 350.78, ALogP 2.42, HBA 5, HBD 1, PSA 81.34, QED 0.92
Compound (SMILES): O=C(NCCO)c1ccc(N2CCC(Oc3ccccc3Cl)CC2)nn1
InChIKey: NKNQZNAKTHBNIW-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 376.84, ALogP 1.9, HBA 6, HBD 2, PSA 87.58, QED 0.8
Compound (SMILES): CN(C)CCNC(=O)c1ccc(N2CCC(Oc3ccccc3Cl)CC2)nn1
InChIKey: WCATUINJZNQBDI-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.91, ALogP 2.47, HBA 6, HBD 1, PSA 70.59, QED 0.77
Compound (SMILES): O=C(NCC1CCCO1)c1ccc(N2CCC(Oc3ccccc3Cl)CC2)nn1
InChIKey: KSFZHUFQCQVAPO-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 416.91, ALogP 3.09, HBA 6, HBD 1, PSA 76.58, QED 0.78
Compound (SMILES): O=C(NCCc1cccs1)c1ccc(N2CCC(Oc3ccccc3Cl)CC2)nn1
InChIKey: SSFKAESTTTUQOJ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 442.97, ALogP 4.21, HBA 6, HBD 1, PSA 67.35, QED 0.59
Compound (SMILES): COc1ccccc1OC1CCN(c2ccc(C(=O)NCCc3c[nH]cn3)nn2)CC1
InChIKey: RWWJRJJHODGALA-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 422.49, ALogP 2.23, HBA 7, HBD 2, PSA 105.26, QED 0.57
Compound (SMILES): O=C(NCc1cccnc1)c1ccc(N2CCC(Oc3ccccc3Cl)CC2)nn1
InChIKey: QEZJIPIYCLGSET-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 423.9, ALogP 3.5, HBA 6, HBD 1, PSA 80.24, QED 0.65
Compound (SMILES): Cc1cc(CNC(=O)c2ccc(N3CCC(Oc4ccccc4Cl)CC3)nn2)on1
InChIKey: VMYJAWPLGJNODW-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 427.89, ALogP 3.4, HBA 7, HBD 1, PSA 93.38, QED 0.64
Compound (SMILES): Cc1cc(CNC(=O)c2ccc(N3CCC(Oc4ccccc4Cl)CC3)nn2)[nH]n1
InChIKey: RJZQNKSXPGPRCV-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 426.91, ALogP 3.14, HBA 6, HBD 2, PSA 96.03, QED 0.63
Compound (SMILES): O=C(NCc1ncc[nH]1)c1ccc(N2CCC(Oc3ccccc3Cl)CC2)nn1
InChIKey: BFPFTBFZKQZHPS-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 412.88, ALogP 2.83, HBA 6, HBD 2, PSA 96.03, QED 0.65
Compound (SMILES): Cc1nc(-c2ccc(N3CCC(Oc4ccccc4)CC3)nn2)no1
InChIKey: RMTJURMWKZFOJR-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 337.38, ALogP 2.88, HBA 7, HBD 0, PSA 77.17, QED 0.72
Compound (SMILES): FC(F)(F)c1nc(-c2ccc(N3CCC(Oc4ccccc4)CC3)nn2)no1
InChIKey: IKWWJONBRKGIBA-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 391.35, ALogP 3.59, HBA 7, HBD 0, PSA 77.17, QED 0.67
Compound (SMILES): CCCc1nc(-c2ccc(N3CCC(Oc4ccccc4)CC3)nn2)no1
InChIKey: GQMBGJZXKQUGCQ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 365.44, ALogP 3.53, HBA 7, HBD 0, PSA 77.17, QED 0.66
Compound (SMILES): c1ccc(Cc2nc(-c3ccc(N4CCC(Oc5ccccc5)CC4)nn3)no2)cc1
InChIKey: RAUPJMQHSZQHSE-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 < 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 413.48, ALogP 4.17, HBA 7, HBD 0, PSA 77.17, QED 0.47
Compound (SMILES): Cc1nc(-c2ccc(N3CCC(Oc4ccccc4Cl)CC3)nn2)no1
InChIKey: XZSFRERKLUSEFV-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 371.83, ALogP 3.54, HBA 7, HBD 0, PSA 77.17, QED 0.69
Compound (SMILES): c1ccc(Cc2noc(-c3ccc(N4CCC(Oc5ccccc5)CC4)nn3)n2)cc1
InChIKey: ZGLPQRSDHLPYMT-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 413.48, ALogP 4.17, HBA 7, HBD 0, PSA 77.17, QED 0.47
Compound (SMILES): Fc1ccccc1OC1CCN(c2ccc(-c3nc(Cc4ccccc4)no3)nn2)CC1
InChIKey: HSNMQSMPRDHNOP-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 431.47, ALogP 4.3, HBA 7, HBD 0, PSA 77.17, QED 0.45
Compound (SMILES): Clc1ccccc1OC1CCN(c2ccc(-c3nc(Cc4ccccc4)no3)nn2)CC1
InChIKey: OTXWBDKNIYLSNZ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 447.93, ALogP 4.82, HBA 7, HBD 0, PSA 77.17, QED 0.42
Compound (SMILES): Cc1noc(-c2ccc(N3CCC(Oc4ccccc4Cl)CC3)nn2)n1
InChIKey: JUWIPDLTQHIDEA-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 371.83, ALogP 3.54, HBA 7, HBD 0, PSA 77.17, QED 0.69
Compound (SMILES): Cc1noc(-c2ccc(N3CCC(Oc4ccccc4C)CC3)nn2)n1
InChIKey: VNYWNSOKSPFOPO-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 351.41, ALogP 3.19, HBA 7, HBD 0, PSA 77.17, QED 0.71
Compound (SMILES): COc1ccccc1OC1CCN(c2ccc(-c3nc(C)no3)nn2)CC1
InChIKey: WVGOIDXXEIYHJQ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 367.41, ALogP 2.89, HBA 8, HBD 0, PSA 86.4, QED 0.68
Compound (SMILES): Clc1ccccc1OC1CCN(c2ccc(-c3nnc(Cc4ccccc4)o3)nn2)CC1
InChIKey: YSNYCALDTOEUGV-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 447.93, ALogP 4.82, HBA 7, HBD 0, PSA 77.17, QED 0.42
Compound (SMILES): Cc1nnc(-c2ccc(N3CCC(Oc4cc(F)ccc4Cl)CC3)nn2)o1
InChIKey: WFOFPVXMPTVOTJ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 389.82, ALogP 3.68, HBA 7, HBD 0, PSA 77.17, QED 0.67
Compound (SMILES): Clc1ccccc1OC1CCN(c2ccc(-c3nnn[nH]3)nn2)CC1
InChIKey: WGDMEJHJVQLXJI-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 357.81, ALogP 2.36, HBA 7, HBD 1, PSA 92.71, QED 0.77
Compound (SMILES): Cc1nnc(-c2ccc(N3CCC(Oc4cc(F)ccc4Cl)CC3)nn2)[nH]1
InChIKey: MWRMOQJCKJFUPP-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 388.83, ALogP 3.41, HBA 6, HBD 1, PSA 79.82, QED 0.74
Compound (SMILES): Clc1ccccc1OC1CCN(c2ccc(-c3ccoc3)nn2)CC1
InChIKey: ISRUXRKDDCEPOZ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 355.83, ALogP 4.44, HBA 5, HBD 0, PSA 51.39, QED 0.69
Compound (SMILES): Clc1ccccc1OC1CCN(c2ccc(-c3cccnc3)nn2)CC1
InChIKey: QPEWVCULAWVFEU-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 366.85, ALogP 4.24, HBA 5, HBD 0, PSA 51.14, QED 0.69
Compound (SMILES): Clc1ccccc1OC1CCN(c2ccc(-n3cccc3)nn2)CC1
InChIKey: IDYLNYXPJHWMCR-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 354.84, ALogP 3.97, HBA 5, HBD 0, PSA 43.18, QED 0.71
Compound (SMILES): Cc1cc(C)n(-c2ccc(N3CCC(Oc4ccccc4Cl)CC3)nn2)n1
InChIKey: RHRMZBFNJTZKIO-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 383.88, ALogP 3.98, HBA 6, HBD 0, PSA 56.07, QED 0.68
Compound (SMILES): Cc1nccn1-c1ccc(N2CCC(Oc3ccccc3Cl)CC2)nn1
InChIKey: FIVWPSODANAOPO-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 369.86, ALogP 3.67, HBA 6, HBD 0, PSA 56.07, QED 0.7
Compound (SMILES): Fc1ccc(Cl)c(OC2CCN(c3ccc(-n4ccnc4)nn3)CC2)c1
InChIKey: KMQDTOWFQHGQBH-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 373.82, ALogP 3.5, HBA 6, HBD 0, PSA 56.07, QED 0.7
Compound (SMILES): CN1C[C@H](C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC[C@H]2C(N)=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: RKNAJYDRYXZMIZ-ALHDMZAZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS 21680 from adenosine A2A receptor in lamb striatum membrane after 2 hrs
Measurement: Kd = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 696.87, ALogP 4.23, HBA 5, HBD 4, PSA 140.63, QED 0.24
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: VJRBXIHTQMRKQY-JXSIFGCMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor in lamb striatum membrane after 1 hr
Measurement: Kd = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 628.75, ALogP 2.52, HBA 5, HBD 4, PSA 140.63, QED 0.29
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: YAIUMCIHPDHOIT-DEMDXTDYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor in lamb striatum membrane after 1 hr
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 655.76, ALogP 2.29, HBA 7, HBD 4, PSA 183.77, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: YAIUMCIHPDHOIT-JXSIFGCMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor in lamb striatum membrane after 1 hr
Measurement: Kd = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 655.76, ALogP 2.29, HBA 7, HBD 4, PSA 183.77, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC1CCCCC1)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: CORMEWQNFDRECN-HKRXKFSESA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor in lamb striatum membrane after 1 hr
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 630.83, ALogP 3.5, HBA 5, HBD 4, PSA 140.63, QED 0.32
Compound (SMILES): CN1C[C@H](C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H](CCC2CCCCC2)C(=O)N2CCCC(C(N)=O)C2)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: LZHXZGVGDIQVLP-XHXGFGLKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]YM 09151-2 from dopamine D2 receptor in lamb striatum membrane after 2 hrs
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 737.9, ALogP 4.24, HBA 7, HBD 4, PSA 183.77, QED 0.16
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1)C(=O)N[C@@H](CCC1CCCCC1)C(=O)N1CCCC(C(N)=O)C1
InChIKey: YNMVMEOICCVXBZ-YMNQGKLCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS 21680 from adenosine A2A receptor in lamb striatum membrane after 2 hrs
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 644.86, ALogP 3.75, HBA 5, HBD 4, PSA 140.63, QED 0.31
Compound (SMILES): CN1C[C@H](C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCCC(C(N)=O)C2)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: SEGYWWXDIPIQNQ-XRPSMJEVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor in lamb striatum membrane after 1 hr
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 735.82, ALogP 3.26, HBA 7, HBD 4, PSA 183.77, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1)C(=O)N[C@@H](CCC1CCCCC1)C(=O)N1c2ccccc2C[C@H]1C(N)=O
InChIKey: CWFYFSVSDFREOX-HNLGHXBASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS 21680 from adenosine A2A receptor in lamb striatum membrane after 2 hrs
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 678.88, ALogP 4.47, HBA 5, HBD 4, PSA 140.63, QED 0.25
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1)C(=O)N1c2ccccc2C[C@H]1C(N)=O
InChIKey: OSBIAWPZBNFCQQ-ODNYIURZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from adenosine A1 receptor in lamb striatum membrane after 1 hr
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 703.8, ALogP 3.26, HBA 7, HBD 4, PSA 183.77, QED 0.14
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCN(CCOc2ccc(NS(C)(=O)=O)cc2)c2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: ZYZAKOQQAICCJY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells by SPA
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 590.64, ALogP 3, HBA 11, HBD 2, PSA 186.87, QED 0.17
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCN(CCOc2ccc(NS(C)(=O)=O)cc2)C(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)cc1
InChIKey: UHWSRTCNJLGXHE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells by SPA
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 785.85, ALogP 5.17, HBA 11, HBD 4, PSA 197.87, QED 0.12
Compound (SMILES): CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2cc(C(=O)N(CCOc3ccc(NS(C)(=O)=O)cc3)CCc3ccc(NS(C)(=O)=O)cc3)ccc21
InChIKey: MLWOLYKKTKCDPP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells by SPA
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 839.99, ALogP 5.89, HBA 11, HBD 2, PSA 163.89, QED 0.13
Compound (SMILES): COc1ccc(Br)c(C(=O)N2CCN(c3ccc(C(=O)NCCCc4ccccc4)cn3)CC2)c1
InChIKey: NSCOESWQZQHSDZ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 537.46, ALogP 4.18, HBA 5, HBD 1, PSA 74.77, QED 0.44
Compound (SMILES): O=C(NCCc1c[nH]cn1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: XWOFEKRKUIFGQQ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 473.46, ALogP 2.15, HBA 6, HBD 2, PSA 107.11, QED 0.57
Compound (SMILES): CCN1CCCc2cc3c(cc21)OC1=CC2=[N+](CCCC(=O)N(CCOc4ccc(NS(C)(=O)=O)cc4)CCc4ccc(NS(C)(=O)=O)cc4)CCCC2=CC1N3
InChIKey: VWPSGNMASYNXMF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells by SPA
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 818.05, ALogP 5.38, HBA 9, HBD 3, PSA 149.39, QED 0.16
Compound (SMILES): CC1(C)C2=C3C=C4C5=[N+](CCC4OC3CCN2c2ccc(CC(=O)NCCN(CCOc3ccc(NS(C)(=O)=O)cc3)CCc3ccc(NS(C)(=O)=O)cc3)cc21)c1ccc(S(=O)(=O)[O-])cc1C5(C)C
InChIKey: GJDJGEWYVGVRQY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells by SPA
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 1013.27
Compound (SMILES): CC1(C)C2=C3C=C4C5=[N+](CCC4OC3CCN2c2ccc(CC(=O)NCCCN(CCOc3ccc(NS(C)(=O)=O)cc3)CCc3ccc(NS(C)(=O)=O)cc3)cc21)c1ccc(S(=O)(=O)[O-])cc1C5(C)C
InChIKey: QKHBUNSHAKMHEU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells by SPA
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1027.3
Compound (SMILES): CC1(C)C2=C3C=C4C5=[N+](CCC4OC3CCN2c2ccc(CC(=O)NCCCCN(CCOc3ccc(NS(C)(=O)=O)cc3)CCc3ccc(NS(C)(=O)=O)cc3)cc21)c1ccc(S(=O)(=O)[O-])cc1C5(C)C
InChIKey: BDFWMNKZVIBRAQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells by SPA
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 1041.33
Compound (SMILES): CC1(C)C2=C3C=C4C5=[N+](CCC4OC3CCN2c2ccc(CC(=O)NCCCCCN(CCOc3ccc(NS(C)(=O)=O)cc3)CCc3ccc(NS(C)(=O)=O)cc3)cc21)c1ccc(S(=O)(=O)[O-])cc1C5(C)C
InChIKey: CIRKXNIDZDUEQN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells by SPA
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1055.36
Compound (SMILES): CC1(C)C2=C3CC4C5=[N+](CCC4OC3CCN2c2ccc(CC(=O)NCCCCCCN(CCOc3ccc(NS(C)(=O)=O)cc3)CCc3ccc(NS(C)(=O)=O)cc3)cc21)c1ccc(S(=O)(=O)[O-])cc1C5(C)C
InChIKey: SWUAVFBRZILEQG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells by SPA
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1071.4
Compound (SMILES): CC1(C)C2=C3C=C4C5=[N+](CCC4OC3CCN2c2ccc(CCC(=O)NCCCCCCN(CCOc3ccc(NS(C)(=O)=O)cc3)CCc3ccc(NS(C)(=O)=O)cc3)cc21)c1ccc(S(=O)(=O)[O-])cc1C5(C)C
InChIKey: KDRYUBACEAXMRT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells by SPA
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1083.41
Compound (SMILES): CC1(C)C2=C3C=C4C5=[N+](CCC4OC3CCN2c2ccc(CCCCCC(=O)NCCCCCCN(CCOc3ccc(NS(C)(=O)=O)cc3)CCc3ccc(NS(C)(=O)=O)cc3)cc21)c1ccc(S(=O)(=O)[O-])cc1C5(C)C
InChIKey: DDIDDKLCLPJFOK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells by SPA
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 1125.49
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCN(CCCCCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Cc3cc(O)ccc32)CCOc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: VHDCYPQVFTWGCR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells by SPA
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 883.06, ALogP 6.12, HBA 11, HBD 5, PSA 200.67, QED 0.05
Compound (SMILES): CN(C)c1ccc2c(c1)Cc1cc(N(C)C)ccc1C21OC(=O)c2cc(C(=O)NCCCCCCN(CCOc3ccc(NS(C)(=O)=O)cc3)CCc3ccc(NS(C)(=O)=O)cc3)ccc21
InChIKey: IBAYMCMWLREABI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells by SPA
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 937.2, ALogP 6.84, HBA 11, HBD 3, PSA 166.69, QED 0.05
Compound (SMILES): CCNC(=O)Cc1ccc2c(c1)C(C)(C)C1C3C=C4C5=[N+](CCC4OC3CCN21)c1ccc(S(=O)(=O)[O-])cc1C5(C)C
InChIKey: ZOWXQHQDZJMPQG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells by SPA
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 589.76, ALogP 3.93, HBA 6, HBD 1, PSA 101.78, QED 0.43
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(F)c4)c3)cc12
InChIKey: IYNPKFVIAKOXIB-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 376.44, ALogP 4.02, HBA 4, HBD 2, PSA 76.82, QED 0.53
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(F)c4F)c3)cc12
InChIKey: ZNQFWMICKJTIBV-KRWDZBQOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 394.43, ALogP 4.16, HBA 4, HBD 2, PSA 76.82, QED 0.51
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(F)cc4F)c3)cc12
InChIKey: ODNNAINEXPIVTL-SFHVURJKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 394.43, ALogP 4.16, HBA 4, HBD 2, PSA 76.82, QED 0.51
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4c(F)cccc4F)c3)cc12
InChIKey: CGGAUEQIORNODN-INIZCTEOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 65.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 394.43, ALogP 4.16, HBA 4, HBD 2, PSA 76.82, QED 0.51
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(F)c(F)c4F)c3)cc12
InChIKey: FBCVNOZXAZXDOD-INIZCTEOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 412.42, ALogP 4.3, HBA 4, HBD 2, PSA 76.82, QED 0.46
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4c(F)cc(F)cc4F)c3)cc12
InChIKey: RAVXBSQKUMKVLM-INIZCTEOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 412.42, ALogP 4.3, HBA 4, HBD 2, PSA 76.82, QED 0.5
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4Cl)c3)cc12
InChIKey: PUCWNSMXIYUOIY-SFHVURJKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 392.89, ALogP 4.54, HBA 4, HBD 2, PSA 76.82, QED 0.5
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(Cl)c4)c3)cc12
InChIKey: NJPWCTYVEJIQBM-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 392.89, ALogP 4.54, HBA 4, HBD 2, PSA 76.82, QED 0.5
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(Cl)cc4)c3)cc12
InChIKey: UUYNUHWBSBWECE-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 392.89, ALogP 4.54, HBA 4, HBD 2, PSA 76.82, QED 0.5
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4Br)c3)cc12
InChIKey: DDPSQLRCDKUEPJ-SFHVURJKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 437.34, ALogP 4.64, HBA 4, HBD 2, PSA 76.82, QED 0.46
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(Br)c4)c3)cc12
InChIKey: KODVNMIRYZAUSU-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 437.34, ALogP 4.64, HBA 4, HBD 2, PSA 76.82, QED 0.46
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(Br)cc4)c3)cc12
InChIKey: VLPMRZSKJUTRBQ-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 437.34, ALogP 4.64, HBA 4, HBD 2, PSA 76.82, QED 0.46
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(I)c4)c3)cc12
InChIKey: FSLZSZADDNCEFZ-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 484.34, ALogP 4.49, HBA 4, HBD 2, PSA 76.82, QED 0.4
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(F)c(Cl)c4)c3)cc12
InChIKey: FCRDIOYBVVUQPV-KRWDZBQOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 410.88, ALogP 4.67, HBA 4, HBD 2, PSA 76.82, QED 0.48
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(Cl)c(F)c4)c3)cc12
InChIKey: VUDFVJOMOPUVQE-KRWDZBQOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 410.88, ALogP 4.67, HBA 4, HBD 2, PSA 76.82, QED 0.48
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(Cl)c4Cl)c3)cc12
InChIKey: OBPHJKTZMXJJJE-KRWDZBQOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 427.34, ALogP 5.19, HBA 4, HBD 2, PSA 76.82, QED 0.44
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(Cl)c(Cl)c4)c3)cc12
InChIKey: CHTMRWQLNNRRFJ-KRWDZBQOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 427.34, ALogP 5.19, HBA 4, HBD 2, PSA 76.82, QED 0.44
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cc(Cl)cc(Cl)c4)c3)cc12
InChIKey: DALRTELPWRMRAK-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 427.34, ALogP 5.19, HBA 4, HBD 2, PSA 76.82, QED 0.44
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(Br)cc4F)c3)cc12
InChIKey: FBBATXLXZFQRAQ-SFHVURJKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 455.33, ALogP 4.78, HBA 4, HBD 2, PSA 76.82, QED 0.44
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(Br)c(F)c4)c3)cc12
InChIKey: MAWDKPLREVVLBP-KRWDZBQOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 455.33, ALogP 4.78, HBA 4, HBD 2, PSA 76.82, QED 0.44
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4c(F)cc(F)cc4Br)c3)cc12
InChIKey: BDYNXLQQBLVTRW-INIZCTEOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 473.32, ALogP 4.92, HBA 4, HBD 2, PSA 76.82, QED 0.42
Compound (SMILES): Cc1ccc(F)cc1C[C@H](N)COc1cncc(-c2ccc3[nH]nc(C)c3c2)c1
InChIKey: QYMKAFLUGMIEQN-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 390.46, ALogP 4.33, HBA 4, HBD 2, PSA 76.82, QED 0.51
Compound (SMILES): Cc1cc(C[C@H](N)COc2cncc(-c3ccc4[nH]nc(C)c4c3)c2)ccc1Br
InChIKey: FEYCHMPYFOYUSY-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 451.37, ALogP 4.95, HBA 4, HBD 2, PSA 76.82, QED 0.43
Compound (SMILES): Cc1cc(C[C@H](N)COc2cncc(-c3ccc4[nH]nc(C)c4c3)c2)ccc1F
InChIKey: JOFACDZVAMLCKI-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 390.46, ALogP 4.33, HBA 4, HBD 2, PSA 76.82, QED 0.51
Compound (SMILES): Cc1cc(F)ccc1C[C@H](N)COc1cncc(-c2ccc3[nH]nc(C)c3c2)c1
InChIKey: AMRMQCBFQCECAQ-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 390.46, ALogP 4.33, HBA 4, HBD 2, PSA 76.82, QED 0.51
Compound (SMILES): Cc1ccc(C[C@H](N)COc2cncc(-c3ccc4[nH]nc(C)c4c3)c2)cc1F
InChIKey: AYHSIFYQYXUXBQ-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 390.46, ALogP 4.33, HBA 4, HBD 2, PSA 76.82, QED 0.51
Compound (SMILES): Cc1cc(C)c(C[C@H](N)COc2cncc(-c3ccc4[nH]nc(C)c4c3)c2)c(C)c1
InChIKey: OXLXYCXLRBZDGD-NRFANRHFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 400.53, ALogP 4.81, HBA 4, HBD 2, PSA 76.82, QED 0.49
Compound (SMILES): COc1ccc(F)cc1C[C@H](N)COc1cncc(-c2ccc3[nH]nc(C)c3c2)c1
InChIKey: LDEDKSSJQNWMBW-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 406.46, ALogP 4.03, HBA 5, HBD 2, PSA 86.05, QED 0.48
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(C(F)(F)F)c4)c3)cc12
InChIKey: YBFUTVSSQNLDCI-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 426.44, ALogP 4.9, HBA 4, HBD 2, PSA 76.82, QED 0.46
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)c3)cc12
InChIKey: XVMKVOQYCQRNAX-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 426.44, ALogP 4.9, HBA 4, HBD 2, PSA 76.82, QED 0.46
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)cc12
InChIKey: GCVLRYZKRKMULB-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 494.44, ALogP 5.92, HBA 4, HBD 2, PSA 76.82, QED 0.33
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(F)c(C(F)(F)F)c4)c3)cc12
InChIKey: YSODHSZRRBCDHP-KRWDZBQOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 444.43, ALogP 5.04, HBA 4, HBD 2, PSA 76.82, QED 0.41
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cc(F)cc(C(F)(F)F)c4)c3)cc12
InChIKey: UIXJCGDDTYZBHF-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 444.43, ALogP 5.04, HBA 4, HBD 2, PSA 76.82, QED 0.41
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cc(C(F)(F)F)ccc4F)c3)cc12
InChIKey: CIYJMYQAULVQHO-SFHVURJKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 444.43, ALogP 5.04, HBA 4, HBD 2, PSA 76.82, QED 0.41
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(C(F)(F)F)c(F)c4)c3)cc12
InChIKey: LVEJWDYIDONWTK-KRWDZBQOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 444.43, ALogP 5.04, HBA 4, HBD 2, PSA 76.82, QED 0.41
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(C(F)(F)F)cc4F)c3)cc12
InChIKey: ARZSIDJLTVASAU-SFHVURJKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 444.43, ALogP 5.04, HBA 4, HBD 2, PSA 76.82, QED 0.41
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4OC(F)(F)F)c3)cc12
InChIKey: UZWLWPWRMAJLSK-SFHVURJKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 442.44, ALogP 4.78, HBA 5, HBD 2, PSA 86.05, QED 0.43
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(OC(F)(F)F)c4)c3)cc12
InChIKey: VXYDJXMHISGSDA-SFHVURJKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 442.44, ALogP 4.78, HBA 5, HBD 2, PSA 86.05, QED 0.43
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(OC(F)(F)F)cc4)c3)cc12
InChIKey: ZNSFWGXQWKZNKB-SFHVURJKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 442.44, ALogP 4.78, HBA 5, HBD 2, PSA 86.05, QED 0.43
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(-c5ccccc5)c4)c3)cc12
InChIKey: MIDLLPGHBVGNMV-VWLOTQADSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 434.54, ALogP 5.55, HBA 4, HBD 2, PSA 76.82, QED 0.35
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccc5c(c4)OCO5)c3)cc12
InChIKey: IKYGJTHTAXCLMT-SFHVURJKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 402.45, ALogP 3.61, HBA 6, HBD 2, PSA 95.28, QED 0.51
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cccc5c4OC(F)(F)O5)c3)cc12
InChIKey: FSVCKGGGMXASON-KRWDZBQOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 438.43, ALogP 4.2, HBA 6, HBD 2, PSA 95.28, QED 0.47
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccc5c(c4)OC(F)(F)C(F)(F)O5)c3)cc12
InChIKey: XGYHYTSMABCFHU-KRWDZBQOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 488.44, ALogP 4.84, HBA 6, HBD 2, PSA 95.28, QED 0.38
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(OCCN5CCOCC5)c4)c3)cc12
InChIKey: WMHUNWSSFWGGDP-DEOSSOPVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 487.6, ALogP 3.59, HBA 7, HBD 2, PSA 98.52, QED 0.35
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(OCCC5CCNCC5)c4)c3)cc12
InChIKey: TXQJLFJJIQTNAF-VWLOTQADSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 485.63, ALogP 4.65, HBA 6, HBD 3, PSA 98.08, QED 0.3
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(OCC5CCNCC5)c4)c3)cc12
InChIKey: ONYHXSRUAIWPON-DEOSSOPVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 471.61, ALogP 4.26, HBA 6, HBD 3, PSA 98.08, QED 0.34
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(OCC5CCCCC5)c4)c3)cc12
InChIKey: MFYOLTIJRSXVBH-VWLOTQADSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 470.62, ALogP 5.84, HBA 5, HBD 2, PSA 86.05, QED 0.32
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(OCC5CCN(C)CC5)c4)c3)cc12
InChIKey: GUGQDBIMBFTIQW-VWLOTQADSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 485.63, ALogP 4.6, HBA 6, HBD 2, PSA 89.29, QED 0.36
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(OCCN)c4)c3)cc12
InChIKey: YIHJNRKBPIZIGG-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 417.51, ALogP 3.22, HBA 6, HBD 3, PSA 112.07, QED 0.39
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3c(c2)CC(=O)N3)c1)Cc1ccccc1
InChIKey: IEKFJQOIRAQOSI-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 359.43, ALogP 3.19, HBA 4, HBD 2, PSA 77.24, QED 0.71
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3c(c2)/C(=C/c2ccc[nH]2)C(=O)N3)c1)Cc1ccccc1
InChIKey: NWMPVMMGSHXANZ-RWFYVVHNSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 436.52, ALogP 4.52, HBA 4, HBD 3, PSA 93.03, QED 0.37
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3c(c2)/C(=C\c2ccco2)C(=O)N3)c1)Cc1ccccc1
InChIKey: RHOXUCVDAMLMFG-NFCNUSAFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 437.5, ALogP 4.78, HBA 5, HBD 2, PSA 90.38, QED 0.41
Compound (SMILES): N[C@H](COc1cncc(-c2cc3cn[nH]c3cn2)c1)Cc1cccc(C(F)(F)F)c1
InChIKey: OZPLURSGGRWIKB-KRWDZBQOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 413.4, ALogP 3.99, HBA 5, HBD 2, PSA 89.71, QED 0.5
Compound (SMILES): N[C@H](COc1cncc(-c2cc3c(Cl)n[nH]c3cn2)c1)Cc1cccc(C(F)(F)F)c1
InChIKey: WHPGUDAVAIYVRR-HNNXBMFYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 447.85, ALogP 4.64, HBA 5, HBD 2, PSA 89.71, QED 0.45