lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CCCc2nc(N3CCN(c4ccccc4)CC3)ccc21
InChIKey: NFCRALCGQNZQSY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 expressed in cerebellar granule cells assessed as accumulation of [3H]inositol phosphate
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 307.4, ALogP 2.93, HBA 4, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): CC1(C)CC(=O)c2cc(C#N)c(N3CCN(c4ccccc4)CC3)nc2C1
InChIKey: YHUCTKBLMNLCQH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 expressed in cerebellar granule cells assessed as accumulation of [3H]inositol phosphate
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 360.46, ALogP 3.43, HBA 5, HBD 0, PSA 60.23, QED 0.82
Compound (SMILES): O=C(NCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)C3CCCCC3)sc2c1
InChIKey: RFLAHGCHGNEDLB-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 486.64, ALogP 5.49, HBA 5, HBD 3, PSA 83.12, QED 0.29
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO
InChIKey: ZESRJSPZRDMNHY-YFWFAHHUSA-N
Target: Corticosteroid-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P08185
Assay: Binding affinity to human CBG receptor (corticosteroid-binding globulins)
Measurement: Ki = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 330.47, ALogP 3.7, HBA 3, HBD 1, PSA 54.37, QED 0.84
Compound (SMILES): O=C(NCCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)C3CCCCC3)sc2c1
InChIKey: NCUSUDWRZAUCEC-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 500.67, ALogP 5.88, HBA 5, HBD 3, PSA 83.12, QED 0.25
Compound (SMILES): O=C(NCCCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)C3CCCCC3)sc2c1
InChIKey: VVMDSTLRGNILOC-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 514.7, ALogP 6.27, HBA 5, HBD 3, PSA 83.12, QED 0.22
Compound (SMILES): CC1(C)CC(=O)c2cc(C#N)c(N3CCN(c4ccc(F)cc4)CC3)nc2C1
InChIKey: IRKURNIGDOVHHE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 expressed in cerebellar granule cells assessed as accumulation of [3H]inositol phosphate
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 378.45, ALogP 3.57, HBA 5, HBD 0, PSA 60.23, QED 0.8
Compound (SMILES): O=C(NCCCCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)C3CCCCC3)sc2c1
InChIKey: OZPJYFKVXGFPAS-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 528.72, ALogP 6.66, HBA 5, HBD 3, PSA 83.12, QED 0.19
Compound (SMILES): COc1ccc(N2CCN(c3nc4c(cc3C#N)C(=O)CC(C)(C)C4)CC2)cc1
InChIKey: VABYTURDPNTORJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 expressed in cerebellar granule cells assessed as accumulation of [3H]inositol phosphate
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 390.49, ALogP 3.44, HBA 6, HBD 0, PSA 69.46, QED 0.8
Compound (SMILES): O=C(Nc1nc2ccc(C(=O)N3CC(NCc4ccc5ccccc5c4)C3)cc2s1)C1CCCCC1
InChIKey: FQGYGOVHYFQMBI-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 498.65, ALogP 5.58, HBA 5, HBD 2, PSA 74.33, QED 0.36
Compound (SMILES): O=C(Nc1nc2ccc(C(=O)N3CCC(NCc4ccc5ccccc5c4)C3)cc2s1)C1CCCCC1
InChIKey: AVNRQNCIDFQTAS-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 512.68, ALogP 5.97, HBA 5, HBD 2, PSA 74.33, QED 0.33
Compound (SMILES): O=C(Nc1nc2ccc(C(=O)N3CCC(NCc4ccc5ccccc5c4)CC3)cc2s1)C1CCCCC1
InChIKey: LQNHDSJHURVIKP-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 526.71, ALogP 6.36, HBA 5, HBD 2, PSA 74.33, QED 0.31
Compound (SMILES): O=C(Nc1nc2ccc(C(=O)N3CCC(CNCc4ccc5ccccc5c4)CC3)cc2s1)C1CCCCC1
InChIKey: NUAQFEKSVCJEPW-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 540.73, ALogP 6.61, HBA 5, HBD 2, PSA 74.33, QED 0.28
Compound (SMILES): O=C(Nc1nc2ccc(C(=O)N3CCCC(NCc4ccc5ccccc5c4)C3)cc2s1)C1CCCCC1
InChIKey: LDZJYSFVYNCVIH-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 526.71, ALogP 6.36, HBA 5, HBD 2, PSA 74.33, QED 0.31
Compound (SMILES): O=C(NCc1ccc(CNCc2ccc3ccccc3c2)cc1)c1ccc2nc(NC(=O)C3CCCCC3)sc2c1
InChIKey: VVKAQCHOXVGFCE-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.74, ALogP 7.19, HBA 5, HBD 3, PSA 83.12, QED 0.18
Compound (SMILES): O=C(NCc1cccc(CNCc2ccc3ccccc3c2)c1)c1ccc2nc(NC(=O)C3CCCCC3)sc2c1
InChIKey: ZZFSYPOLPDFYNX-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 562.74, ALogP 7.19, HBA 5, HBD 3, PSA 83.12, QED 0.18
Compound (SMILES): O=C(CNCc1ccc2ccccc2c1)Nc1ccc2nc(NC(=O)C3CCCCC3)sc2c1
InChIKey: HNPHQKOMBVRBKS-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 472.61, ALogP 5.7, HBA 5, HBD 3, PSA 83.12, QED 0.32
Compound (SMILES): O=C(NCCNCc1ccc2ccccc2c1)c1ccc2ncsc2c1
InChIKey: NVXOZJDLTQKPSX-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.47, ALogP 3.97, HBA 4, HBD 2, PSA 54.02, QED 0.51
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: MFYSYFVPBJMHGN-ZPOLXVRWSA-N
Target: Corticosteroid-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P08185
Assay: Binding affinity to human CBG receptor (corticosteroid-binding globulins)
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 360.45, ALogP 1.99, HBA 5, HBD 2, PSA 91.67, QED 0.79
Compound (SMILES): CC1(C)CC(=O)c2cc(C#N)c(N3CC=C(c4ccccc4)CC3)nc2C1
InChIKey: AIYWZWORQFMZPU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 expressed in cerebellar granule cells assessed as accumulation of [3H]inositol phosphate
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 357.46, ALogP 4.4, HBA 4, HBD 0, PSA 56.99, QED 0.8
Compound (SMILES): Nc1nc2ccc(C(=O)NCCNCc3ccc4ccccc4c3)cc2s1
InChIKey: YIUWZBJYJHWFIV-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.49, ALogP 3.55, HBA 5, HBD 3, PSA 80.04, QED 0.45
Compound (SMILES): O=C(NCCNCc1ccc2ccccc2c1)c1ccc2nc(NCc3ccccc3)sc2c1
InChIKey: LJVISOICAADKIG-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.61, ALogP 5.58, HBA 5, HBD 3, PSA 66.05, QED 0.25
Compound (SMILES): O=C(NCCNCc1ccc2ccccc2c1)c1ccc2nc(NCc3ccccn3)sc2c1
InChIKey: POTYZNMFZDFMQC-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.6, ALogP 4.98, HBA 6, HBD 3, PSA 78.94, QED 0.27
Compound (SMILES): O=C(NCCNCc1ccc2ccccc2c1)c1ccc2nc(NCC3CCCCC3)sc2c1
InChIKey: VTISSKMIJQKOJN-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 472.66, ALogP 5.96, HBA 5, HBD 3, PSA 66.05, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)Nc1nc2ccc(C(=O)NCCNCc3ccc4ccccc4c3)cc2s1
InChIKey: QLOJZEYLYJIJQM-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.6, ALogP 5.32, HBA 6, HBD 3, PSA 92.35, QED 0.31
Compound (SMILES): CC(=O)Nc1nc2ccc(C(=O)NCCNCc3ccc4ccccc4c3)cc2s1
InChIKey: FLUKZDAKKYOZSL-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.52, ALogP 3.93, HBA 5, HBD 3, PSA 83.12, QED 0.4
Compound (SMILES): CCC(=O)Nc1nc2ccc(C(=O)NCCNCc3ccc4ccccc4c3)cc2s1
InChIKey: HSEWZEAKIXLEPL-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 432.55, ALogP 4.32, HBA 5, HBD 3, PSA 83.12, QED 0.36
Compound (SMILES): CC(C)C(=O)Nc1nc2ccc(C(=O)NCCNCc3ccc4ccccc4c3)cc2s1
InChIKey: LCKCEUCYWJQNFE-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 446.58, ALogP 4.56, HBA 5, HBD 3, PSA 83.12, QED 0.35
Compound (SMILES): O=C(NCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)C3CCC3)sc2c1
InChIKey: HEWUCUOUQISOGV-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 458.59, ALogP 4.71, HBA 5, HBD 3, PSA 83.12, QED 0.33
Compound (SMILES): O=C(NCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)C3CCCC3)sc2c1
InChIKey: JXMCNJRFCGNBKS-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 472.61, ALogP 5.1, HBA 5, HBD 3, PSA 83.12, QED 0.31
Compound (SMILES): O=C(NCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)C3CCOCC3)sc2c1
InChIKey: DUBHSECPDVCWTB-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 488.61, ALogP 4.33, HBA 6, HBD 3, PSA 92.35, QED 0.32
Compound (SMILES): O=C(NCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)C3CCNCC3)sc2c1
InChIKey: ASVTWSZZZGZMOV-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.63, ALogP 3.91, HBA 6, HBD 4, PSA 95.15, QED 0.28
Compound (SMILES): O=C(NCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)c3ccccc3)sc2c1
InChIKey: XREHBYFZBIEJIY-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 480.59, ALogP 5.22, HBA 5, HBD 3, PSA 83.12, QED 0.27
Compound (SMILES): O=C(NCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)c3ccccn3)sc2c1
InChIKey: SSHIYGABWWRRDO-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.58, ALogP 4.62, HBA 6, HBD 3, PSA 96.01, QED 0.28
Compound (SMILES): O=C(NCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)c3cccnc3Cl)sc2c1
InChIKey: QTQVZWAPILPILI-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.03, ALogP 5.27, HBA 6, HBD 3, PSA 96.01, QED 0.19
Compound (SMILES): O=C(NCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)c3cnccn3)sc2c1
InChIKey: RTGNLCLVEHTZRB-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 482.57, ALogP 4.01, HBA 7, HBD 3, PSA 108.9, QED 0.29
Compound (SMILES): O=C(NCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)c3ccc(Cl)cc3)sc2c1
InChIKey: IANFZTQURGYKAN-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.04, ALogP 5.87, HBA 5, HBD 3, PSA 83.12, QED 0.23
Compound (SMILES): O=C(NCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)c3ccc(Cl)c(Cl)c3)sc2c1
InChIKey: OSOLEGAIVKIDFB-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 549.48, ALogP 6.53, HBA 5, HBD 3, PSA 83.12, QED 0.19
Compound (SMILES): O=C(NCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)c3ccc(C(F)(F)F)cc3)sc2c1
InChIKey: HMLAFIOESYVCJA-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.59, ALogP 6.24, HBA 5, HBD 3, PSA 83.12, QED 0.2
Compound (SMILES): COc1ccc(OC)c(C(=O)Nc2nc3ccc(C(=O)NCCNCc4ccc5ccccc5c4)cc3s2)c1
InChIKey: ZDQDVTJDANMHRR-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 540.65, ALogP 5.24, HBA 7, HBD 3, PSA 101.58, QED 0.21
Compound (SMILES): O=C(CCNCc1ccc(-c2ccccc2)cc1)Nc1ccc2nc(NC(=O)C3CCCC3)sc2c1
InChIKey: XZZBKAIDPAWXQU-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 498.65, ALogP 6.21, HBA 5, HBD 3, PSA 83.12, QED 0.24
Compound (SMILES): O=C(CCCNCc1ccc2ccccc2c1)Nc1ccc2nc(NC(=O)C3CCCC3)sc2c1
InChIKey: AIXAYBFQPOVWDS-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 486.64, ALogP 6.09, HBA 5, HBD 3, PSA 83.12, QED 0.25
Compound (SMILES): O=C(Nc1nc2ccc(NC(=O)[C@@H]3CC[C@H](NCc4ccc5ccccc5c4)C3)cc2s1)C1CCCC1
InChIKey: KCNYQNMEZYHMJL-RPWUZVMVSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 512.68, ALogP 6.48, HBA 5, HBD 3, PSA 83.12, QED 0.26
Compound (SMILES): O=C(Nc1ccc2nc(NC(=O)C3CCCC3)sc2c1)C1CCCC(NCc2ccc(-c3ccccc3)cc2)C1
InChIKey: MSWJDHFLZNZLJE-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 552.74, ALogP 7.38, HBA 5, HBD 3, PSA 83.12, QED 0.21
Compound (SMILES): O=C(Nc1nc2ccc(NC(=O)[C@H]3CCC[C@@H](NCc4ccc5ccccc5c4)C3)cc2s1)C1CCCC1
InChIKey: DJBPAGGSUSAEKT-LOSJGSFVSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 526.71, ALogP 6.87, HBA 5, HBD 3, PSA 83.12, QED 0.25
Compound (SMILES): CC(C)C(=O)Nc1nc2ccc(NC(=O)C3CCCC(NCc4ccc5ccccc5c4)C3)cc2s1
InChIKey: JINILTRBRUIBFE-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 500.67, ALogP 6.33, HBA 5, HBD 3, PSA 83.12, QED 0.28
Compound (SMILES): O=C(Nc1ccc2nc(NC(=O)C3CC3)sc2c1)C1CCCC(NCc2ccc3ccccc3c2)C1
InChIKey: JGTULUAPQFSBCZ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 498.65, ALogP 6.09, HBA 5, HBD 3, PSA 83.12, QED 0.29
Compound (SMILES): O=C(Nc1ccc2nc(NC(=O)C3CCC3)sc2c1)C1CCCC(NCc2ccc3ccccc3c2)C1
InChIKey: DGSLFPMHFOWLJO-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 512.68, ALogP 6.48, HBA 5, HBD 3, PSA 83.12, QED 0.26
Compound (SMILES): O=C(Nc1ccc2nc(NC(=O)C3CCCCC3)sc2c1)C1CCCC(NCc2ccc3ccccc3c2)C1
InChIKey: VZSYTNVKRSAXSQ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 540.73, ALogP 7.26, HBA 5, HBD 3, PSA 83.12, QED 0.23
Compound (SMILES): CC1(C)CC(=O)c2cc(C#N)c(N3CC=C(c4ccc(F)cc4)CC3)nc2C1
InChIKey: PZPBAVWLNLSXDG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 expressed in cerebellar granule cells assessed as accumulation of [3H]inositol phosphate
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 375.45, ALogP 4.54, HBA 4, HBD 0, PSA 56.99, QED 0.77
Compound (SMILES): O=C(Nc1ccc2nc(NC(=O)C3CCCC3)sc2c1)C1CCC(NCc2ccc3ccccc3c2)CC1
InChIKey: WUGWHWVPMFZLHI-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 526.71, ALogP 6.87, HBA 5, HBD 3, PSA 83.12, QED 0.25
Compound (SMILES): CC1(C)CC(=O)c2cc(Cl)c(NC3CCCC3)nc2C1
InChIKey: FVIOSNHPKGRAAO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 by FLIPR assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 292.81, ALogP 4.24, HBA 3, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): CC1(C)CC(=O)c2cc(Br)c(NC3CCCC3)nc2C1
InChIKey: CTLFPIXTSHRHED-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat mGluR5
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 337.26, ALogP 4.35, HBA 3, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): CC1(C)CC(=O)c2cc(C(=O)O)c(NC3CCCC3)nc2C1
InChIKey: LDERSWBWIIYWMT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 by FLIPR assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 302.37, ALogP 3.29, HBA 4, HBD 2, PSA 79.29, QED 0.9
Compound (SMILES): CN(C)C(=O)c1cc2c(nc1NC1CCCC1)CC(C)(C)CC2=O
InChIKey: CPSAHJFXWDCZBO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat mGluR5
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 329.44, ALogP 3.29, HBA 4, HBD 1, PSA 62.3, QED 0.92
Compound (SMILES): C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
InChIKey: WDJUZGPOPHTGOT-XUDUSOBPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 764.95, ALogP 3.25, HBA 13, HBD 5, PSA 182.83, QED 0.19
Compound (SMILES): CC1(C)CC(=O)c2cc(-c3nn[nH]n3)c(NC3CCCC3)nc2C1
InChIKey: ZLDOUTDNFDGWSL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 by FLIPR assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 326.4, ALogP 2.77, HBA 6, HBD 2, PSA 96.45, QED 0.9
Compound (SMILES): CC1(C)CC(=O)c2cc([N+](=O)[O-])c(NC3CC=C(c4ccc(F)cc4)CC3)nc2C1
InChIKey: VVQQXRIABZWWSQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 by FLIPR assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 409.46, ALogP 5.33, HBA 5, HBD 1, PSA 85.13, QED 0.54
Compound (SMILES): CC1(C)CC(=O)c2cc(Br)c(N3CCN(c4ccc(F)cc4)CC3)nc2C1
InChIKey: KGNBVYLHVFWKLO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat mGluR5
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 432.34, ALogP 4.46, HBA 4, HBD 0, PSA 36.44, QED 0.7
Compound (SMILES): CC1(C)CC(=O)c2cc(N3CCOCC3)c(N3CC=C(c4ccc(F)cc4)CC3)nc2C1
InChIKey: LGQKUNYRSABRGL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 by FLIPR assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 435.54, ALogP 4.51, HBA 5, HBD 0, PSA 45.67, QED 0.71
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5
InChIKey: IJVCSMSMFSCRME-KBQPJGBKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Evaluated for Opioid receptor mu 1 affinity against the receptor site model site 1(mu1)
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 287.36, ALogP 1.42, HBA 4, HBD 2, PSA 52.93, QED 0.76
Compound (SMILES): O=C1CCCc2nc(C#Cc3ccccc3)ccc21
InChIKey: XOUDFZJCSDKXLG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 247.3, ALogP 3, HBA 2, HBD 0, PSA 29.96, QED 0.67
Compound (SMILES): C/C=C1\NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCC)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O
InChIKey: DZIGKKCSWPSVIO-SWEGFNRNSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase assessed as proteolysis using N-(methoxysuccinyl)-Ala-Ala-Pro-Val-p-nitroanilide substrate incubated for 15 mins prior to substrate addition measured every 30 seconds
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 947.1, ALogP 0.72, HBA 12, HBD 8, PSA 295.97, QED 0.07
Compound (SMILES): OC1CCCc2nc(C#Cc3ccccc3)ccc21
InChIKey: VUDNTKZUIAXLLZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat mGluR5
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 249.31, ALogP 2.85, HBA 2, HBD 1, PSA 33.12, QED 0.73
Compound (SMILES): O[C@H]1CCCc2nc(C#Cc3ccccc3)ccc21
InChIKey: VUDNTKZUIAXLLZ-KRWDZBQOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat mGluR5
Measurement: Ki = 9280 nM (pChEMBL 5.03000020980835)
Descriptors: MW 249.31, ALogP 2.85, HBA 2, HBD 1, PSA 33.12, QED 0.73
Compound (SMILES): O[C@@H]1CCCc2nc(C#Cc3ccccc3)ccc21
InChIKey: VUDNTKZUIAXLLZ-QGZVFWFLSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat mGluR5
Measurement: Ki = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 249.31, ALogP 2.85, HBA 2, HBD 1, PSA 33.12, QED 0.73
Compound (SMILES): C(#Cc1ccc2c(n1)CCCC2)c1ccccc1
InChIKey: WGJNWKPVRLKAIF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat mGluR5
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 233.31, ALogP 3.36, HBA 1, HBD 0, PSA 12.89, QED 0.64
Compound (SMILES): COC(=O)c1ccc(C#Cc2ccccc2)nc1
InChIKey: DRFBUAIOGNADQC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat mGluR5
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 237.26, ALogP 2.27, HBA 3, HBD 0, PSA 39.19, QED 0.56
Compound (SMILES): C/C=C1\NC(=O)[C@@H](NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](O)COS(=O)(=O)O)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O
InChIKey: QVBXBGIPSMEBEL-RNXFLSOQSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase assessed as proteolysis using N-(methoxysuccinyl)-Ala-Ala-Pro-Val-p-nitroanilide substrate incubated for 15 mins prior to substrate addition measured every 30 seconds
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 1137.23
Compound (SMILES): O=C1CCCc2nc(C#Cc3ccccn3)ccc21
InChIKey: PEMXOKOYRLFDDT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat mGluR5
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 248.28, ALogP 2.4, HBA 3, HBD 0, PSA 42.85, QED 0.67
Compound (SMILES): CC1(C)CC(=O)c2ccc(C#Cc3ccccn3)nc2C1
InChIKey: SCPSZEPCKKTLAC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat mGluR5
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 276.34, ALogP 3.03, HBA 3, HBD 0, PSA 42.85, QED 0.69
Compound (SMILES): COC1CCCc2nc(C#Cc3ccccc3)ccc21
InChIKey: URYKVGDLNWXYAE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat mGluR5
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 263.34, ALogP 3.51, HBA 2, HBD 0, PSA 22.12, QED 0.73
Compound (SMILES): CC1(C)CCc2nc(C#Cc3ccccc3)ccc2C1=O
InChIKey: GXHZJFOEDFUGMK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Modulation of mGluR5 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 275.35, ALogP 3.64, HBA 2, HBD 0, PSA 29.96, QED 0.69
Compound (SMILES): CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
InChIKey: WJOHZNCJWYWUJD-IUGZLZTKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 494.53, ALogP 2.94, HBA 7, HBD 1, PSA 99.13, QED 0.6
Compound (SMILES): CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
InChIKey: MLBHNPAXTLCWTO-VCXVHRGASA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant [Leu68]-RAS1CVIM by Farnesyltransferase
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 668.86, ALogP 4.85, HBA 8, HBD 3, PSA 140.35, QED 0.14
Compound (SMILES): COc1ccc(C(CCc2ccc(O)cc2OC)c2c(OC)cc(/C=C/c3ccc(O)cc3)cc2OC)cc1
InChIKey: IEXCFHSPKFFVGU-AATRIKPKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 > 9500 nM (pChEMBL 5.021999835968018)
Descriptors: MW 526.63, ALogP 7.07, HBA 6, HBD 2, PSA 77.38, QED 0.2
Compound (SMILES): O=C(/C=C(\O)c1nc[nH]n1)c1ccc(Cc2ccc(F)cc2)[nH]1
InChIKey: OOHMQKLMRUDABO-NVNXTCNLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 312.3, ALogP 2.64, HBA 4, HBD 3, PSA 94.66, QED 0.38
Compound (SMILES): O=C(/C=C(\O)c1cc[nH]c1)c1ccc(Cc2ccc(F)cc2)o1
InChIKey: NLFHSZYKVSYGIR-YBEGLDIGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 311.31, ALogP 4.12, HBA 3, HBD 2, PSA 66.23, QED 0.42
Compound (SMILES): COc1ccc(C(CCc2ccc(O)cc2OC)c2c(O)cc(OC)cc2/C=C/c2ccc(O)cc2)cc1
InChIKey: XZVDYCHPJWUZFS-QPJJXVBHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 512.6, ALogP 6.76, HBA 6, HBD 3, PSA 88.38, QED 0.2
Compound (SMILES): COc1cc(O)ccc1CCC(c1ccc(O)cc1)c1c(/C=C/c2ccc(O)cc2)cc(O)cc1OC
InChIKey: BADBXHHJFGZPSY-ZZXKWVIFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 498.58, ALogP 6.46, HBA 6, HBD 4, PSA 99.38, QED 0.2
Compound (SMILES): COc1cc(O)ccc1CCC(c1ccc(O)cc1)c1c(O)cc(O)cc1/C=C/c1ccc(O)cc1
InChIKey: VJKKCVLVWDXUQG-GORDUTHDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 > 41300 nM (pChEMBL 4.383999824523926)
Descriptors: MW 484.55, ALogP 6.16, HBA 6, HBD 5, PSA 110.38, QED 0.19
Compound (SMILES): COc1cc(O)ccc1CCC(c1ccc(O)cc1)c1cc2c(c(C)c1O)O[C@@H](c1ccc(O)cc1)CC2
InChIKey: ZYNHARKRZSKBAU-ZBAATNBSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 512.6, ALogP 6.66, HBA 6, HBD 4, PSA 99.38, QED 0.22
Compound (SMILES): COc1cc(OC)c(C(CCc2ccc(O)cc2OC)c2ccc(O)cc2)cc1CCC(=O)c1ccc(O)cc1
InChIKey: QFWXEYRQNKRQDH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 542.63, ALogP 6.41, HBA 7, HBD 3, PSA 105.45, QED 0.18
Compound (SMILES): COc1ccc(C(CCc2ccc(O)cc2OC)c2cc(CCC(=O)c3ccc(O)cc3)c(OC)cc2O)cc1
InChIKey: SLJWKFROLINAGW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 > 9200 nM (pChEMBL 5.035999774932861)
Descriptors: MW 542.63, ALogP 6.41, HBA 7, HBD 3, PSA 105.45, QED 0.18
Compound (SMILES): COc1cc(O)c(C(CCc2ccc(O)cc2OC)c2ccc(O)cc2)cc1CCC(=O)c1ccc(O)cc1
InChIKey: KJDKNNNKRLAENJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 528.6, ALogP 6.11, HBA 7, HBD 4, PSA 116.45, QED 0.17
Compound (SMILES): COc1cc(O)ccc1C(=O)/C=C/c1ccc(O)cc1
InChIKey: PACBGANPVNHGNP-RUDMXATFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain using Pep2 as substrate incubated for 30 mins under shaking condition in presence of CaCl2 by fluorescence assay
Measurement: IC50 = 16920 nM (pChEMBL 4.769999980926514)
Descriptors: MW 270.28, ALogP 3, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): O=C(O)CO
InChIKey: AEMRFAOFKBGASW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 76.05, ALogP -0.94, HBA 2, HBD 2, PSA 57.53, QED 0.42
Compound (SMILES): CCCCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey: VWVPRYMOFYIOOZ-KAQKJVHQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 488.67, ALogP 4.69, HBA 6, HBD 2, PSA 100.9, QED 0.36
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5
InChIKey: WVLOADHCBXTIJK-YNHQPCIGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 285.34, ALogP 1.63, HBA 4, HBD 1, PSA 49.77, QED 0.79
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)c2ccccc2C(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: CLUDKTYPSAGGGT-GJOOVXBSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC1 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 862, ALogP 0.86, HBA 8, HBD 10, PSA 286.59, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)c2ccccc2C(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VWRQHODLDKRSNP-LIZQXKDQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC1 receptor expressed in HEK293 cells
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 912.06, ALogP 2.01, HBA 8, HBD 10, PSA 286.59, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)CCCNCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VFHJQMPJMWPJBF-UBLLTGQXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC1 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 799.98, ALogP 0.19, HBA 8, HBD 10, PSA 269.52, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)c2ccccc2C(=O)CCCNCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: YUUZCRILYWDWPO-PURVKFDZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC1 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 954.15, ALogP 2.84, HBA 9, HBD 10, PSA 286.59, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)/C=C\C(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HIYNTZOLQGBWSI-UMUKCYKMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC1 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 811.94, ALogP -0.51, HBA 8, HBD 10, PSA 286.59, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)/C=C\C(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: YTZPUJBWCYPFRS-BKCCHETOSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC1 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 862, ALogP 0.64, HBA 8, HBD 10, PSA 286.59, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccc(n2)C(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: PRDKVDXHWLLADO-ZKKLFSJWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC1 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 765.88, ALogP 0.26, HBA 8, HBD 10, PSA 279.17, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)c2cccc(n2)C(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: MWUCNYWUPGVTSX-IIHRZFSGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC1 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 815.94, ALogP 1.42, HBA 8, HBD 10, PSA 279.17, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2nccnc2C(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: JJPMYGFCLXEQSM-FKWFRFQNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC1 receptor expressed in HEK293 cells
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 766.86, ALogP -0.34, HBA 9, HBD 10, PSA 292.06, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)c2nccnc2C(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: YIHQUVPRWHIYHB-SSNHPIBPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC1 receptor expressed in HEK293 cells
Measurement: IC50 = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 816.92, ALogP 0.81, HBA 9, HBD 10, PSA 292.06, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](N)CCCCC(=O)CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HWDXGLQUFJWIAC-DIWSUELLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC1 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 830, ALogP 0.18, HBA 9, HBD 11, PSA 309.37, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](N)CCCCC(=O)CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: KDTZLQMUHBEBMZ-OUBWENQOSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC1 receptor expressed in HEK293 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 880.06, ALogP 1.33, HBA 9, HBD 11, PSA 309.37, QED 0.07
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of [3H]nitrendipine binding to L-type calcium channel dihydropyridine site of porcine cardiac sarcolemma membrane vesicles
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC
InChIKey: IQPSEEYGBUAQFF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.38, ALogP 2.88, HBA 6, HBD 1, PSA 92.32, QED 0.63
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)Nc2ccc(Cl)c(Cl)c2)s1
InChIKey: TWHYYPIAGPPMKW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 368.23, ALogP 2.14, HBA 6, HBD 3, PSA 127.07, QED 0.72
Compound (SMILES): COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1
InChIKey: SUBDBMMJDZJVOS-UHFFFAOYSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of recombinant human DDAH1 expressed in Escherichia coli BL21 Star (DE3) using ADMA as substrate assessed as decrease in citrulline production after 4 hrs by colorimetric method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.42, ALogP 2.9, HBA 5, HBD 1, PSA 83.09, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=S)Nc2ccccc2)cc1
InChIKey: QOWRADOKRZQCAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human Carbonic anhydrase I (hCA I)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 335.45, ALogP 1.86, HBA 3, HBD 3, PSA 84.22, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=S)NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIKey: QMMKZBWCLBYRGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 447.37, ALogP 2.88, HBA 4, HBD 4, PSA 113.32, QED 0.53
Compound (SMILES): NC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: ADCFGOKTQLJIEB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 370.41, ALogP 0.63, HBA 5, HBD 4, PSA 161.45, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c2Cl)cc1
InChIKey: XGDNBPSADFJVLS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 517.39, ALogP 1.11, HBA 7, HBD 4, PSA 195.59, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2ccccc2OC(=O)NS(=O)(=O)c2ccccc2)cc1
InChIKey: XGARAXCQUFPNOO-LFVJCYFKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 487.56, ALogP 2.47, HBA 7, HBD 2, PSA 144.99, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Oc2ccccc2/C=N/CCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: FDXSNYPINBZISE-PCLIKHOPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 501.59, ALogP 2.78, HBA 7, HBD 2, PSA 144.99, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2ccccc2OC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: CNCJAWYAOPDFPV-MFKUBSTISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 522, ALogP 3.13, HBA 7, HBD 2, PSA 144.99, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2cccc([N+](=O)[O-])c2)cc1
InChIKey: LYYSXAMLMLNHBA-GZTJUZNOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 333.37, ALogP 1.9, HBA 5, HBD 1, PSA 115.66, QED 0.49
Compound (SMILES): Cn1cccc1/C=N/Cc1ccc(S(N)(=O)=O)cc1
InChIKey: CKIFADUALOWXFG-XNTDXEJSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 277.35, ALogP 1.29, HBA 4, HBD 1, PSA 77.45, QED 0.85