lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1C(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NO
InChIKey: XVDZEYZSVKHSDM-JTQLQIEISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of aminopeptidase N in pig kidney microsome by spectrophotometry
Measurement: IC50 = 78400 nM (pChEMBL 4.110000133514404)
Descriptors: MW 368.35, ALogP -0.62, HBA 7, HBD 6, PSA 178.71, QED 0.08
Compound (SMILES): CC(=O)N(C)CCNc1cc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12
InChIKey: OVFCNJTZFINERB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 410.45, ALogP 2.9, HBA 5, HBD 3, PSA 94.56, QED 0.52
Compound (SMILES): CC(=O)N(C)c1cc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12
InChIKey: IFSAKYXOHQHUQS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 367.38, ALogP 2.99, HBA 4, HBD 2, PSA 82.53, QED 0.74
Compound (SMILES): N=C(NCCC[C@H](NC(=O)Cc1ccccc1)C(=O)NO)N[N+](=O)[O-]
InChIKey: OARHWELPMDWQQF-NSHDSACASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 352.35, ALogP -0.69, HBA 6, HBD 6, PSA 169.48, QED 0.09
Compound (SMILES): N=C(NCCC[C@H](NC(=O)c1cccc(Cl)c1)C(=O)NO)N[N+](=O)[O-]
InChIKey: BNQZAXKADGKQEB-JTQLQIEISA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 89200 nM (pChEMBL 4.050000190734863)
Descriptors: MW 372.77, ALogP 0.03, HBA 6, HBD 6, PSA 169.48, QED 0.09
Compound (SMILES): N=C(NCCC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NO)N[N+](=O)[O-]
InChIKey: LFVUEMWOKAKPTH-JTQLQIEISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of aminopeptidase N in pig kidney microsome by spectrophotometry
Measurement: IC50 = 43400 nM (pChEMBL 4.360000133514404)
Descriptors: MW 383.32, ALogP -0.72, HBA 8, HBD 6, PSA 212.62, QED 0.08
Compound (SMILES): Cc1cccc(C(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NO)c1
InChIKey: BUPWURBQJPMAIX-NSHDSACASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of aminopeptidase N in pig kidney microsome by spectrophotometry
Measurement: IC50 = 42800 nM (pChEMBL 4.369999885559082)
Descriptors: MW 352.35, ALogP -0.32, HBA 6, HBD 6, PSA 169.48, QED 0.09
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NO)c1
InChIKey: PVJVPKMFOHVNJM-NSHDSACASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of aminopeptidase N in pig kidney microsome by spectrophotometry
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 368.35, ALogP -0.62, HBA 7, HBD 6, PSA 178.71, QED 0.08
Compound (SMILES): N=C(NCCC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)NO)N[N+](=O)[O-]
InChIKey: SWANMPQFABUFGF-BCPZQOPPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 364.36, ALogP -0.22, HBA 6, HBD 6, PSA 169.48, QED 0.07
Compound (SMILES): N=C(NCCC[C@H](NC(=O)c1ccccc1)C(=O)NO)N[N+](=O)[O-]
InChIKey: VYYNJCCRLSCUBZ-JTQLQIEISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of aminopeptidase N in pig kidney microsome by spectrophotometry
Measurement: IC50 = 80600 nM (pChEMBL 4.090000152587891)
Descriptors: MW 338.32, ALogP -0.62, HBA 6, HBD 6, PSA 169.48, QED 0.09
Compound (SMILES): CN(C)C(=O)C(=O)N(C)c1cc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12
InChIKey: WWUWVEGTBIZBFG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 424.43, ALogP 2.06, HBA 5, HBD 2, PSA 102.84, QED 0.62
Compound (SMILES): COc1ccc(Nc2nc(N3CCN(c4ccc(F)cc4)CC3)nc3c2cnn3C)cc1
InChIKey: OUVSVJPQUBOHDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 = 1179 nM (pChEMBL 5.929999828338623)
Descriptors: MW 433.49, ALogP 3.58, HBA 8, HBD 1, PSA 71.34, QED 0.52
Compound (SMILES): Cc1ccc(CNc2nc(Nc3ccc(F)cc3)c3cnn(C)c3n2)cc1
InChIKey: SFEQUOTZAJWPEA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 = 5833 nM (pChEMBL 5.230000019073486)
Descriptors: MW 362.41, ALogP 4.17, HBA 6, HBD 2, PSA 67.66, QED 0.56
Compound (SMILES): O=C(CCN1CCCC1)NCc1cccc2cc3cccc(CNC(=O)CCN4CCCC4)c3nc12
InChIKey: NOCHRQUOQDWJPE-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase in A549 cells by TRAP assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 487.65, ALogP 3.59, HBA 5, HBD 2, PSA 77.57, QED 0.43
Compound (SMILES): CNc1nc(Nc2ccc(F)cc2)c2cnn(C)c2n1
InChIKey: YFQSEPKHWLSAIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 = 7787 nM (pChEMBL 5.110000133514404)
Descriptors: MW 272.29, ALogP 2.29, HBA 6, HBD 2, PSA 67.66, QED 0.77
Compound (SMILES): CN(C)CC(=O)NCc1cccc2cc3cccc(CNC(=O)CN(C)C)c3nc12
InChIKey: LLMUVFZFZKHWJF-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase in A549 cells by TRAP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 407.52, ALogP 1.74, HBA 5, HBD 2, PSA 77.57, QED 0.56
Compound (SMILES): O=C(CCN1CCCCC1)NCc1cccc2cc3cccc(CNC(=O)CCN4CCCCC4)c3nc12
InChIKey: UBCOBJFXGLVDDH-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase in A549 cells by TRAP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 515.7, ALogP 4.37, HBA 5, HBD 2, PSA 77.57, QED 0.39
Compound (SMILES): CN1CCN(CCC(=O)NCc2cccc3cc4cccc(CNC(=O)CCN5CCN(C)CC5)c4nc23)CC1
InChIKey: ZCBZUKLARNGIJM-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase in A549 cells by TRAP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 545.73, ALogP 1.9, HBA 7, HBD 2, PSA 84.05, QED 0.38
Compound (SMILES): CCN(CC)c1nc(Nc2ccc(C)c(C)c2)c2cnn(C)c2n1
InChIKey: SKTGADMXTMQAJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 = 8491 nM (pChEMBL 5.070000171661377)
Descriptors: MW 324.43, ALogP 3.57, HBA 6, HBD 1, PSA 58.87, QED 0.78
Compound (SMILES): CCNc1nc(Nc2ccccc2)c2cnn(C)c2n1
InChIKey: BKVUDQDKUYNPPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.32, ALogP 2.54, HBA 6, HBD 2, PSA 67.66, QED 0.76
Compound (SMILES): CCCNc1nc(Nc2ccccc2)c2cnn(C)c2n1
InChIKey: VYVQXMIMUJKXHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.35, ALogP 2.93, HBA 6, HBD 2, PSA 67.66, QED 0.75
Compound (SMILES): Cn1ncc2c(Nc3ccc(F)cc3)nc(N3CCCCC3)nc21
InChIKey: UZHWAQSHHPOCHE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 326.38, ALogP 3.24, HBA 6, HBD 1, PSA 58.87, QED 0.8
Compound (SMILES): CC1CCN(c2nc(Nc3ccc(F)cc3)c3cnn(C)c3n2)CC1
InChIKey: NGZQKNCVYZONGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 340.41, ALogP 3.48, HBA 6, HBD 1, PSA 58.87, QED 0.79
Compound (SMILES): CCNc1nc(Nc2ccc(F)cc2)c2cnn(C)c2n1
InChIKey: UBXUKLNIIOMWOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.31, ALogP 2.68, HBA 6, HBD 2, PSA 67.66, QED 0.77
Compound (SMILES): Cn1ncc2c(Nc3ccc(F)cc3)nc(NCCCO)nc21
InChIKey: CGQIQSZYEMAVHJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.34, ALogP 2.04, HBA 7, HBD 3, PSA 87.89, QED 0.6
Compound (SMILES): COCCNc1nc(Nc2ccc(F)cc2)c2cnn(C)c2n1
InChIKey: XRNAOPNJIRBMQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.34, ALogP 2.3, HBA 7, HBD 2, PSA 76.89, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(c2nc(Nc3ccc(F)cc3)c3cnn(C)c3n2)CC1
InChIKey: BAYMTXRFFLKQBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 = 1725 nM (pChEMBL 5.760000228881836)
Descriptors: MW 433.49, ALogP 3.58, HBA 8, HBD 1, PSA 71.34, QED 0.52
Compound (SMILES): Cn1ncc2c(Nc3ccc(F)cc3)nc(N3CCOCC3)nc21
InChIKey: KYXNVVXPNCWEJQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 = 2071 nM (pChEMBL 5.679999828338623)
Descriptors: MW 328.35, ALogP 2.08, HBA 7, HBD 1, PSA 68.1, QED 0.79
Compound (SMILES): COCCCNc1nc(Nc2ccc(F)cc2)c2cnn(C)c2n1
InChIKey: INZNQSFMQJLUJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.37, ALogP 2.69, HBA 7, HBD 2, PSA 76.89, QED 0.65
Compound (SMILES): C=CCNc1nc(Nc2ccc(F)cc2)c2cnn(C)c2n1
InChIKey: INPIGGLZLSKUDO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.33, ALogP 2.84, HBA 6, HBD 2, PSA 67.66, QED 0.71
Compound (SMILES): Cn1ncc2c(Nc3ccc(F)cc3)nc(NCc3ccccc3)nc21
InChIKey: OXUBYWDWRLBEPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 = 2588 nM (pChEMBL 5.590000152587891)
Descriptors: MW 348.39, ALogP 3.86, HBA 6, HBD 2, PSA 67.66, QED 0.57
Compound (SMILES): Cn1ncc2c(Nc3ccc(F)cc3)nc(NC3CCCC3)nc21
InChIKey: RYFJQYUGIMCCLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.38, ALogP 3.6, HBA 6, HBD 2, PSA 67.66, QED 0.77
Compound (SMILES): CCN(CC)c1nc(Nc2ccc(F)cc2)c2cnn(C)c2n1
InChIKey: RFXTZHFKFOOLKO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 = 3306 nM (pChEMBL 5.480000019073486)
Descriptors: MW 314.37, ALogP 3.09, HBA 6, HBD 1, PSA 58.87, QED 0.78
Compound (SMILES): CC1CC(C)CN(c2nc(Nc3ccc(F)cc3)c3cnn(C)c3n2)C1
InChIKey: VWBCVWXXGUHMFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 = 3817 nM (pChEMBL 5.420000076293945)
Descriptors: MW 354.43, ALogP 3.73, HBA 6, HBD 1, PSA 58.87, QED 0.78
Compound (SMILES): O=C(CN1CCCC1)NCc1cccc2cc3cccc(CNC(=O)CN4CCCC4)c3nc12
InChIKey: UUQFCHHYVHUVEC-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase in A549 cells by TRAP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 459.59, ALogP 2.81, HBA 5, HBD 2, PSA 77.57, QED 0.51
Compound (SMILES): Cn1ncc2c(Nc3ccc(F)cc3)nc(NCCN3CCOCC3)nc21
InChIKey: WMQXQWOVDCMSAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.42, ALogP 1.99, HBA 8, HBD 2, PSA 80.13, QED 0.69
Compound (SMILES): Fc1cccc(F)c1-c1cc2c3c(c1)[C@H]1CNCC[C@H]1N3CCCS2
InChIKey: IHZJIGQJOSYARO-RHSMWYFYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 358.46, ALogP 4.39, HBA 3, HBD 1, PSA 15.27, QED 0.81
Compound (SMILES): CN(C)c1nc(Nc2ccc(F)cc2)c2cnn(C)c2n1
InChIKey: KOWNSCBDJMGKQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 = 4027 nM (pChEMBL 5.389999866485596)
Descriptors: MW 286.31, ALogP 2.31, HBA 6, HBD 1, PSA 58.87, QED 0.8
Compound (SMILES): CCc1cc2c(ccc3cnn(C[C@@H](C)N)c32)o1
InChIKey: QLOOWOVVZLBYHU-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 243.31, ALogP 2.69, HBA 4, HBD 1, PSA 56.98, QED 0.77
Compound (SMILES): CN(C)CCC(=O)NCc1cccc2cc3cccc(CNC(=O)CCN(C)C)c3nc12
InChIKey: HWTROEPEYGKVFD-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase in A549 cells by TRAP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.57, ALogP 2.52, HBA 5, HBD 2, PSA 77.57, QED 0.48
Compound (SMILES): CCN(CC)c1nc(Nc2cccc(OC)c2)c2cnn(C)c2n1
InChIKey: RPBBQKAEDXXAGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 = 5422 nM (pChEMBL 5.269999980926514)
Descriptors: MW 326.4, ALogP 2.96, HBA 7, HBD 1, PSA 68.1, QED 0.75
Compound (SMILES): Cn1ncc2c(Nc3ccc(F)cc3)nc(NC3CCCCC3)nc21
InChIKey: BWYFJLFZKJGCBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 = 5713 nM (pChEMBL 5.239999771118164)
Descriptors: MW 340.41, ALogP 3.99, HBA 6, HBD 2, PSA 67.66, QED 0.75
Compound (SMILES): C[C@@H](N)Cn1ccc2cc(F)c(Cl)cc21
InChIKey: XJJZQXUGLLXTHO-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against human 5-hydroxytryptamine 2A receptor using displacement of [3H]5-HT
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 226.68, ALogP 2.78, HBA 2, HBD 1, PSA 30.95, QED 0.84
Compound (SMILES): C[C@@H]1CN(c2ccc(C(F)(F)F)c3ccoc23)CCN1
InChIKey: RZSIBGYUCGYDKG-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 284.28, ALogP 3.25, HBA 3, HBD 1, PSA 28.41, QED 0.87
Compound (SMILES): c1ccc(/N=N/Nc2ccccc2)cc1
InChIKey: ALIFPGGMJDWMJH-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 197.24, ALogP 3.8, HBA 2, HBD 1, PSA 36.75, QED 0.59
Compound (SMILES): O=[N+]([O-])c1cccc(/N=N/Nc2ccccc2)c1
InChIKey: MKDXOZANWLVESV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 242.24, ALogP 3.71, HBA 4, HBD 1, PSA 79.89, QED 0.5
Compound (SMILES): Cc1cc(-n2ccnc2)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIKey: KPMPNLLSGJJPGS-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at B2 receptor in human HF15 cells assessed as inhibition of bradykinin-induced calcium mobilization
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 385.25, ALogP 5.01, HBA 5, HBD 0, PSA 52.83, QED 0.5
Compound (SMILES): O=[N+]([O-])O[C@@H](CO)c1ccccc1
InChIKey: HJZAIMHRCPGGNJ-QMMMGPOBSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human erythrocyte glutathione reductase
Measurement: Ki = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 183.16, ALogP 0.93, HBA 4, HBD 1, PSA 72.6, QED 0.56
Compound (SMILES): O=[N+]([O-])O[C@H]1CCCCCC[C@@H]1O
InChIKey: IWKAONCFSJZOOC-YUMQZZPRSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human erythrocyte glutathione reductase
Measurement: Ki = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 189.21, ALogP 1.28, HBA 4, HBD 1, PSA 72.6, QED 0.52
Compound (SMILES): Cc1cc(-n2cccn2)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIKey: XRBNKLGCMWYERW-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at B2 receptor in human HF15 cells assessed as inhibition of bradykinin-induced calcium mobilization
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 385.25, ALogP 5.01, HBA 5, HBD 0, PSA 52.83, QED 0.5
Compound (SMILES): O=[N+]([O-])OC1CCC(O[N+](=O)[O-])C(O)C1O
InChIKey: UUWYEFLMUYTPBD-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human erythrocyte glutathione reductase
Measurement: Ki = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 238.15, ALogP -1.34, HBA 8, HBD 2, PSA 145.2, QED 0.45
Compound (SMILES): Cc1cc(-c2ncnn2C)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIKey: NWGWRJAWFWJPIW-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at B2 receptor in human HF15 cells assessed as inhibition of bradykinin-induced calcium mobilization
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 400.27, ALogP 4.62, HBA 6, HBD 0, PSA 65.72, QED 0.5
Compound (SMILES): CCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
InChIKey: UPUIQOIQVMNQAP-UHFFFAOYSA-M
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 294.46, ALogP 4.51, HBA 3, HBD 1, PSA 63.6, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(-c3ccccc3)n2)cc1
InChIKey: ZUOHNZIRNKHHJE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 416.51, ALogP 5.03, HBA 6, HBD 3, PSA 95.59, QED 0.38
Compound (SMILES): CC(C)C(Oc1cccc2ccccc12)C(=O)Nc1ccc(Cl)cc1
InChIKey: QZKIXDSVUHUHBH-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli TX685 assessed as NADH production by fluorescence assay in presence of 0.05% fatty acid free bovine serum albumin
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 353.85, ALogP 5.54, HBA 2, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): CC(Oc1ccnc2ccccc12)c1cn(-c2ccc(C#N)c(Cl)c2)nn1
InChIKey: NNDZRDCPXPHYAW-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli TX685 assessed as NADH production by fluorescence assay in presence of 0.05% fatty acid free bovine serum albumin
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 375.82, ALogP 4.48, HBA 6, HBD 0, PSA 76.62, QED 0.53
Compound (SMILES): O=C(O)c1cn([C@H](CO)c2ccccc2)c2ccc(Cc3cccc(Cl)c3F)cc2c1=O
InChIKey: CURDSQDCFXPHFD-JOCHJYFZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase
Measurement: IC50 = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 451.88, ALogP 4.66, HBA 4, HBD 2, PSA 79.53, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc3ccccn3n2)CC1
InChIKey: PONADOYAURXJAH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor H6.55A mutant expressed in HEK293 cells
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 322.41, ALogP 2.67, HBA 5, HBD 0, PSA 33.01, QED 0.74
Compound (SMILES): OC(c1ccncc1)c1ccc(OCCN2CCCC2)cc1
InChIKey: QQRJWLDQBNAQCC-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of peptidase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE
Measurement: IC50 = 202000 nM (pChEMBL 3.690000057220459)
Descriptors: MW 298.39, ALogP 2.64, HBA 4, HBD 1, PSA 45.59, QED 0.89
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12
InChIKey: HGGAKXAHAYOLDJ-FHZUQPTBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 285.32, ALogP 0.37, HBA 5, HBD 2, PSA 87.07, QED 0.73
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1nnc(-c2ccccc2N)o1
InChIKey: ZMQCOOFJUHHLPB-NSHDSACASA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition in presence of 0.01% Triton X-100
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.38, ALogP 1.53, HBA 6, HBD 2, PSA 97.28, QED 0.81
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ADVXLVRKUFJJTA-CYLPJFJESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cell membrane
Measurement: IC50 = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 1191.28
Compound (SMILES): COc1ccc(-c2cc(NC(=O)c3nnc(-c4ccccc4N)o3)n[nH]2)cc1
InChIKey: CLVREJGNDMVEPU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition in presence of 0.01% Triton X-100
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 376.38, ALogP 2.97, HBA 7, HBD 3, PSA 131.95, QED 0.46
Compound (SMILES): CC(C)(C)c1cc(NC(=O)c2nnc(-c3ccccc3N)o2)n[nH]1
InChIKey: UTKSEJOMFCFDHY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition in presence of 0.01% Triton X-100
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 326.36, ALogP 2.59, HBA 6, HBD 3, PSA 122.72, QED 0.64
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccc(N4CCOCC4)cc3)ncc1CC2
InChIKey: BLILWBDSCDHCKK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 405.46, ALogP 1.65, HBA 8, HBD 2, PSA 111.19, QED 0.68
Compound (SMILES): CC(=O)Nc1cccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)c1
InChIKey: VRRXJIFGRFWALI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 2005 nM (pChEMBL 5.699999809265137)
Descriptors: MW 511.63, ALogP 4.13, HBA 8, HBD 1, PSA 88.41, QED 0.42
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C)CC4)c3n2)cc1
InChIKey: GFDHDIYLLBVZPF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 450.55, ALogP 2.35, HBA 8, HBD 2, PSA 100.44, QED 0.63
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)NC)CC4)c3n2)cc1
InChIKey: IYBMOXXTNOCCOV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 493.57, ALogP 2.06, HBA 8, HBD 3, PSA 129.54, QED 0.51
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1
InChIKey: DCWBQVATVGTHLS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 508.58, ALogP 2.87, HBA 9, HBD 2, PSA 126.74, QED 0.54
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(N6CCN(C)CC6)cc5)cc4)nc32)CC1
InChIKey: UDRFVTDJBQKEAH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 654.78, ALogP 4.13, HBA 11, HBD 2, PSA 133.22, QED 0.31
Compound (SMILES): Nc1ccnc2c1ncn2[C@@H]1O[C@H](CSCCC(N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: RSRCFARQVZZYKV-QZBYRPAYSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3b2 expressed in baculovirus infected high five insect cells
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 383.43, ALogP -0.83, HBA 10, HBD 5, PSA 169.74, QED 0.38
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CSCCC(N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: HGUVDAILKKOLIO-NRJACJQQSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3b2 expressed in baculovirus infected high five insect cells
Measurement: IC50 = 57200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 418.86, ALogP -0.78, HBA 11, HBD 5, PSA 182.63, QED 0.28
Compound (SMILES): CN1C[C@@H](SC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(O)[C@@H]2O)C[C@H]1C(=O)O
InChIKey: IEBDFAUMOQPAOE-BFBXQKNBSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3b2
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 410.46, ALogP -1.08, HBA 11, HBD 4, PSA 159.85, QED 0.47
Compound (SMILES): CCCCC(CC)CNC(=O)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl
InChIKey: QNBONRHBWWFPLO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor expressed in HEK293 cells assessed as inhibition of ATP-induced YOPRO-1 uptake
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 378.86, ALogP 2.52, HBA 5, HBD 2, PSA 96.85, QED 0.74
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSC[C@@H]2CCCN2)[C@@H](O)[C@H]1O
InChIKey: KRSALZDJVWCEKY-OPYVMVOTSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3b2
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 366.45, ALogP -0.49, HBA 10, HBD 4, PSA 131.34, QED 0.55
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS[C@@H]2CCC[C@@H]2N)[C@@H](O)[C@H]1O
InChIKey: AZMZTOYPCSDNPY-IBCGMDAMSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3b2
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 366.45, ALogP -0.36, HBA 10, HBD 4, PSA 145.33, QED 0.57
Compound (SMILES): CCSCCn1c(=O)c2[nH]c(-c3ccco3)nc2n(CCCOC)c1=O
InChIKey: KXXRRDFSLRCYCX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human adenosine A2b receptor expressed in HEK293 cells
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 378.45, ALogP 1.94, HBA 8, HBD 1, PSA 95.05, QED 0.57
Compound (SMILES): NC(CCSC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: LCMRXADLVDEDPG-UEXBNONGSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3b2 expressed in baculovirus infected high five insect cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 474.54, ALogP 0.59, HBA 11, HBD 5, PSA 168.64, QED 0.26
Compound (SMILES): O=C(O)[C@@H]1C[C@H](SC[C@H]2O[C@@H](n3cnc4c(NCCc5ccc(-c6ccccc6)cc5)nc(Cl)nc43)[C@H](O)[C@@H]2O)CN1
InChIKey: JUNARBZTVSAGMF-ODXIBGGOSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3b2
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 611.12, ALogP 2.97, HBA 11, HBD 5, PSA 154.65, QED 0.17
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3)nc2n(CCCOC)c1=O
InChIKey: TYIPNKRSYTVPNP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to rat cortex adenosine A1 receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 556.42, ALogP 3.39, HBA 8, HBD 2, PSA 120.24, QED 0.29
Compound (SMILES): Nc1nc(C(=O)NCc2ccccc2F)cc(-c2ccco2)n1
InChIKey: ZDZMRYFYFIQSFZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CGS21680 from human adenosine A1 receptor
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 312.3, ALogP 2.39, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(N(C)C)cc4)cc3)nc2n(CCCOC)c1=O
InChIKey: KQMNNGBXJHFJAC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2a receptor expressed in human HeLa cells
Measurement: Ki = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 520.59, ALogP 2.69, HBA 9, HBD 2, PSA 123.48, QED 0.29
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)nc2n(CCCOC)c1=O
InChIKey: IGNMITXEGXOEGD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2a receptor expressed in human HeLa cells
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 502.53, ALogP 2.5, HBA 9, HBD 2, PSA 144.03, QED 0.32
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(-c3ccco3)nc(N)n2)cc1
InChIKey: QTEJHXLDDDJLAG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CGS21680 from human adenosine A1 receptor
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 308.34, ALogP 2.56, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1ccc(F)c(Br)c1
InChIKey: SKOIQBSRCPUZRQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 352.16, ALogP 3.16, HBA 3, HBD 2, PSA 60.77, QED 0.82
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1ccc(Cl)c(Cl)c1
InChIKey: BKVFAAGPOJCBHT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 324.16, ALogP 3.56, HBA 3, HBD 2, PSA 60.77, QED 0.83
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1
InChIKey: JTMKSCGHKLQEGA-HJJGZHSPSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]LTT-SRIF-28 from human sst1 receptor by autoradiography
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 1555.85
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(C(N)=O)cc2)CSS[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)NC1=O
InChIKey: JMBYEHMDWDTQHV-VIVICMESSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]LTT-SRIF-28 from human sst2 receptor by autoradiography
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 1174.37
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](c3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](NC(=O)[C@@H](N)Cc3ccc(C(N)=O)cc3)CSSC[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(N)=O)NC(=O)[C@H]([C@H](C)O)NC2=O)cc1
InChIKey: OZVDGORYRFEUOV-ZZTSOFTRSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]LTT-SRIF-28 from human sst2 receptor by autoradiography
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1263.51
Compound (SMILES): CN(C(=O)c1ccc2ccccc2c1)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(C(N)=O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: DYTJXQNGJXFRFI-WVYQZIAPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]LTT-SRIF-28 from human sst2 receptor by autoradiography
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1271.54
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1
InChIKey: UKGIKHPFMXOGRF-RABWJYHCSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]LTT-SRIF-28 from human sst2 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1648.98
Compound (SMILES): Clc1ccccc1OC(c1cccnc1)C1CCNCC1
InChIKey: RFKSUPOWTRFCKG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 302.8, ALogP 3.85, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): Nc1nc(C(=O)NCc2ccco2)cc(-c2ccco2)n1
InChIKey: HZOFOCBNKICMLZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CGS21680 from human adenosine A1 receptor
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 284.28, ALogP 1.84, HBA 6, HBD 2, PSA 107.18, QED 0.76
Compound (SMILES): Cc1n[nH]c(C)c1CC(=O)NCc1ccc(F)c(C(F)(F)F)c1
InChIKey: TXQLBWMUKBVKEC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 329.3, ALogP 3.04, HBA 2, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): CC(C)c1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N1)CC(C)(C)O2
InChIKey: MNENNUUKHSBOKZ-BEOVBFIISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells expressing human recombinant APP assessed as amyloid beta40 aggregation
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 557.82, ALogP 5.86, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): CCCCCc1c(Oc2cc(OC)cc3c2C(=O)OC3(CCCC)OC)c(O)cc(O)c1C(=O)O
InChIKey: RVLAGCKOEKBSNY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (1 to 298 residues) (unknown origin) using p-nitrophenylphosphate as substrate after 30 mins
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 488.53, ALogP 5.49, HBA 8, HBD 3, PSA 131.75, QED 0.26
Compound (SMILES): CC(C)=CCC/C(C)=C\CC/C(C)=C\Cc1c(O)cc(O)cc1-c1cc2ccc(O)cc2o1
InChIKey: YUFBSQFJPYHMTK-QUYCRGELSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 446.59, ALogP 8.18, HBA 4, HBD 3, PSA 73.83, QED 0.29
Compound (SMILES): Cc1ccc(C(Oc2cccc(Cl)c2Cl)C2CCNCC2)cn1
InChIKey: JAKBXJLCBFHUQX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5HTT expressed in HEK293 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 351.28, ALogP 4.82, HBA 3, HBD 1, PSA 34.15, QED 0.86
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1ccc(F)c(Cl)c1
InChIKey: RZMMKEUISXPWCN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 321.69, ALogP 2.69, HBA 4, HBD 2, PSA 77.84, QED 0.66
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1ccc(F)c(Br)c1
InChIKey: BHKHSUNLTOLTSK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 366.14, ALogP 2.8, HBA 4, HBD 2, PSA 77.84, QED 0.63
Compound (SMILES): Cc1ccc(C(Oc2cccc(Cl)c2Cl)C2CCNCC2)nc1
InChIKey: OWUWJHDPUJMAGB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 351.28, ALogP 4.82, HBA 3, HBD 1, PSA 34.15, QED 0.86
Compound (SMILES): Cc1cc(Cl)c2c(n1)N(CCc1ccccc1)CCc1c-2[nH]c2ccccc12
InChIKey: FKSBROWWHIJTKO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 387.91, ALogP 5.8, HBA 2, HBD 1, PSA 31.92, QED 0.48
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1cccc(Cl)c1F
InChIKey: WMFOJSRDGWZYSC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 321.69, ALogP 2.69, HBA 4, HBD 2, PSA 77.84, QED 0.66
Compound (SMILES): Clc1ccc(OC(c2ccncc2)C2CCNCC2)c(Cl)c1
InChIKey: IEAAUYDUGMCSHI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 337.25, ALogP 4.51, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): COc1cc(C)nc2c1-c1[nH]c3ccccc3c1CCN2CCc1ccccc1
InChIKey: BRKIQLMANMDSLF-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human recombinant IRK
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 383.5, ALogP 5.15, HBA 3, HBD 1, PSA 41.15, QED 0.53
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1ccc(F)c(F)c1F
InChIKey: VPADTMDTBUKMSD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 323.23, ALogP 2.31, HBA 4, HBD 2, PSA 77.84, QED 0.5
Compound (SMILES): Oc1ccc(CCN2CCc3c([nH]c4ccc(Br)cc34)-c3c(I)ccnc32)cc1
InChIKey: PNLCKHKUOXMMDD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 560.23, ALogP 5.91, HBA 3, HBD 2, PSA 52.15, QED 0.31
Compound (SMILES): Clc1nccc2c1-c1[nH]c3ccc(Br)cc3c1CCN2CCc1c[nH]c2ccccc12
InChIKey: BMXVTPILCBBLAF-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human recombinant IRK
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 491.82, ALogP 6.73, HBA 2, HBD 2, PSA 47.71, QED 0.27
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS[C@@H]2CN[C@H](C(=O)O)C2)[C@@H](O)[C@H]1O
InChIKey: MEKRNVYIIASAEQ-YECHIGJVSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3b2
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 396.43, ALogP -1.42, HBA 11, HBD 5, PSA 168.64, QED 0.4
Compound (SMILES): CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)cc3O2)ccc1O
InChIKey: NLTOTZSPOYWSSP-IBGZPJMESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as p-nitorphenol production after 30 mins
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 324.38, ALogP 4.31, HBA 4, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): CNc1nc2[nH]c(-c3ccccc3F)cc2c2c1ncn2C
InChIKey: CLRVYWUBJBJDOI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 295.32, ALogP 3.3, HBA 4, HBD 2, PSA 58.53, QED 0.6
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(C#N)c3)cc2c2c1ncn2C
InChIKey: CCWWRYWEYAHFOL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 302.34, ALogP 3.03, HBA 5, HBD 2, PSA 82.32, QED 0.6
Compound (SMILES): CCCCCC(=O)Nc1ccc(C(=O)CCN(C)C)cc1
InChIKey: PNOZNEPJQOUPFH-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 290.41, ALogP 3.34, HBA 3, HBD 1, PSA 49.41, QED 0.56
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)[C@@H]4CCCC[C@@H]43)nc(N)c2cc1OC
InChIKey: RZKGYUBITDXCBT-WEAPTXNRSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human Alpha-1B adrenoceptor expressed in CHO cells
Measurement: Ki = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 505.58, ALogP 3.03, HBA 9, HBD 1, PSA 112.27, QED 0.57
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(CNC(=O)CCOC)c3)cc2c2c1ncn2C
InChIKey: HLIYWFVKEYJMNH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2-catalyzed phosphorylation of GST-tagged IkappaBalpha fusion protein by fluorescence polarization assay
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 392.46, ALogP 2.81, HBA 6, HBD 3, PSA 96.86, QED 0.45
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: KPYXPLTZRLPUAS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 460.62, ALogP 3.9, HBA 4, HBD 2, PSA 62.81, QED 0.56
Compound (SMILES): C=CCO/N=C(\c1ccccc1)c1ccc2c(c1)C(C)(C)CCN2CCOc1ccc(C[C@H](OCC)C(=O)O)cc1
InChIKey: UTTGOPDOLTYVJB-CWZPEEBUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma by Gal4 transactivation assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 556.7, ALogP 6.24, HBA 6, HBD 1, PSA 80.59, QED 0.11
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1)[C@H]1CCc2c(O)cccc2C1
InChIKey: HMYBAZWTOQSPCY-DEOSSOPVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 2.27 nM (pChEMBL 8.640000343322754)
Descriptors: MW 460.62, ALogP 3.9, HBA 4, HBD 2, PSA 62.81, QED 0.56