lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccnc2c1nc(C1CCC1)n2Cc1cc(=O)[nH]c2c(F)c(F)ccc12
InChIKey: IPPZWNGYIIXWFO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as inhibition of nitric oxide production after 18 hrs using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 380.4, ALogP 4.18, HBA 4, HBD 1, PSA 63.57, QED 0.58
Compound (SMILES): O=c1cc(Cn2c(C3CCC3)nc3c(Cl)ccnc32)c2ccc(F)c(F)c2[nH]1
InChIKey: DEMCTPOHAFTGAY-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as inhibition of nitric oxide production after 18 hrs using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 400.82, ALogP 4.52, HBA 4, HBD 1, PSA 63.57, QED 0.55
Compound (SMILES): COc1ccnc2c1nc(C1CCC1)n2Cc1cc(=O)[nH]c2c(F)c(F)ccc12
InChIKey: OBPMKZUKZANIQJ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as inhibition of nitric oxide production after 18 hrs using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 396.4, ALogP 3.88, HBA 5, HBD 1, PSA 72.8, QED 0.57
Compound (SMILES): CN(C)c1ccnc2c1nc(C1CCC1)n2Cc1cc(=O)[nH]c2c(F)c(F)ccc12
InChIKey: JMYRAFSCTWQKQF-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as inhibition of nitric oxide production after 18 hrs using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 409.44, ALogP 3.93, HBA 5, HBD 1, PSA 66.81, QED 0.55
Compound (SMILES): O=c1cc(Cn2c(C3CCC3)nc3c(C(F)(F)F)ccnc32)c2ccc(F)c(F)c2[nH]1
InChIKey: NFSSFKOELUCPHD-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as inhibition of nitric oxide production after 18 hrs using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 434.37, ALogP 4.89, HBA 4, HBD 1, PSA 63.57, QED 0.47
Compound (SMILES): O=c1cc(Cn2c(C3CCC3)nc3nccnc32)c2ccc(F)c(F)c2[nH]1
InChIKey: ISGGXCWQSOCOCW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as inhibition of nitric oxide production after 18 hrs using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 367.36, ALogP 3.26, HBA 5, HBD 1, PSA 76.46, QED 0.6
Compound (SMILES): O=c1cc(Cn2c(C3CCCC3)nc3nccnc32)c2ccc(F)c(F)c2[nH]1
InChIKey: ZVUYKQNFKZJBGZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as inhibition of nitric oxide production after 18 hrs using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 381.39, ALogP 3.65, HBA 5, HBD 1, PSA 76.46, QED 0.59
Compound (SMILES): CC(C)Cc1nc2nccnc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
InChIKey: VRWVDFOGASQGSR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as inhibition of nitric oxide production after 18 hrs using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 369.38, ALogP 3.19, HBA 5, HBD 1, PSA 76.46, QED 0.6
Compound (SMILES): COC(=O)COc1ccc(NC(=O)/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)cc1
InChIKey: YFPUNJFXZBNQQH-COGSUIBOSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Binding affinity to His-tagged recombinant human sRBP expressed in Escherichia coli BL21(DE3) assessed as apparent dissociation constant after 5 mins by fluorescence spectrophotometric analysis
Measurement: Kd = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 463.62, ALogP 6.71, HBA 4, HBD 1, PSA 64.63, QED 0.25
Compound (SMILES): CC(C)=CC(=O)Nc1ccc(O)cc1
InChIKey: HKLGTEAHOIDGHV-UHFFFAOYSA-N
Target: Sphingolipid delta(4)-desaturase DES1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15121
Assay: Des1 Activity Assays: Jurkat clone E6-1 cells were grown and then seeded at 106 cells/mL in a 96-well plate (400 μL in each well. The cells were administered 100 μL of cell culture media containing 50-μM NBD-C6-dihydroceramide (Des1 substrate), affording a final concentration of substrate of 10 μM. The cells were incubated with substrate at 4° C. for 30 minutes. Following the incubation at 4° C., the cell suspension was centrifuged at 1200 rpm for 3 minutes, and the cell pellet is resuspended in 400 μL of fresh media containing various concentrations of either fenretinide (known Des1 inhibitor control compound) or test article. The final concentrations of control compound and test compounds were tested in a range from 0-10 μM. The cells and compounds were incubated at 37° C. for 3 hours. Following the 3-hour incubation, the plate was centrifuged at 2500 g for 3 minutes at 4° C., followed by collection and transfer of 200 μL of the supernatant to a new 96-well plate with 300 μL of methanol an containing appropriate internal standards for liquid chromatography/tandem mass spectroscopy (LC/MS/MS) analysis (internal standard: 500 nM labetalol and 100 nM alprazolam). The samples were vortexed for 2 minutes followed by centrifugation at 3,220 g for 20 minutes. Following centrifugation, 200 μL of the supernatant was transferred to a new 96-well plate for LC-MS/MS analysis to determine the amount of NBD-C6-ceramide (Des1 product) produced. The assay was typically performed in duplicate. A reduction of at least 30% compared to vehicle control (0 μM test article) is indicative of an active compound, and a reduction of 75% compared to vehicle control is preferred.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 191.23, ALogP 2.3, HBA 2, HBD 2, PSA 49.33, QED 0.56
Compound (SMILES): C#CCN(Cc1ccc2nc(C)n(C)c(=O)c2c1)c1ccc(C(=O)NCc2ccc(F)cc2F)cc1
InChIKey: CSZNBACAFRMGHV-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 486.52, ALogP 4.09, HBA 5, HBD 1, PSA 67.23, QED 0.4
Compound (SMILES): C#CCN(Cc1ccc2nc(C)n(C)c(=O)c2c1)c1ccc(C(=O)NCc2ccc(F)c(F)c2F)cc1
InChIKey: PAQPJDBKUJZNDL-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 504.51, ALogP 4.23, HBA 5, HBD 1, PSA 67.23, QED 0.3
Compound (SMILES): C#CCN(Cc1ccc2nc(C)n(C)c(=O)c2c1)c1ccc(C(=O)NCc2ccc(Cl)cc2)cc1
InChIKey: QNXTWBULZBHYHT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 484.99, ALogP 4.47, HBA 5, HBD 1, PSA 67.23, QED 0.39
Compound (SMILES): C#CCN(Cc1ccc2nc(C)n(C)c(=O)c2c1)c1ccc(C(=O)NCc2ccc(F)c(F)c2)cc1
InChIKey: UMDUPUBXCFHVMY-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 486.52, ALogP 4.09, HBA 5, HBD 1, PSA 67.23, QED 0.4
Compound (SMILES): C#CCN(Cc1ccc2nc(C)n(C)c(=O)c2c1)c1ccc(C(=O)NCc2cccc(F)c2)cc1
InChIKey: RESQSVVDRLANLS-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 468.53, ALogP 3.95, HBA 5, HBD 1, PSA 67.23, QED 0.42
Compound (SMILES): CC(C)=CCN(Cc1ccc2nc(C)n(C)c(=O)c2c1)c1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: ATLLXBWWENFCPF-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 481.6, ALogP 4.54, HBA 6, HBD 1, PSA 80.12, QED 0.37
Compound (SMILES): CC(C)=CCN(Cc1ccc2nc(C)n(C)c(=O)c2c1)c1ccc(C(=O)NCc2nc3ccccc3[nH]2)cc1
InChIKey: QZWWQSYOOXLFLP-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 520.64, ALogP 5.02, HBA 6, HBD 2, PSA 95.91, QED 0.28
Compound (SMILES): CN(Cc1ccccc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: TVJJRRXSHACDAR-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.86, ALogP 4.3, HBA 3, HBD 1, PSA 45.23, QED 0.71
Compound (SMILES): CCN(Cc1ccccc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: NGRNKVDQOCGKBM-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 379.89, ALogP 4.69, HBA 3, HBD 1, PSA 45.23, QED 0.65
Compound (SMILES): CCCN(Cc1ccccc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: HUTVPDKFFNSAEY-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 393.92, ALogP 5.08, HBA 3, HBD 1, PSA 45.23, QED 0.58
Compound (SMILES): CCCCN(Cc1ccccc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: YMTXQQPBGFZALO-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.95, ALogP 5.47, HBA 3, HBD 1, PSA 45.23, QED 0.51
Compound (SMILES): CC(C)CN(Cc1ccccc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: HXUBIQPMDGYSBX-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 407.95, ALogP 5.33, HBA 3, HBD 1, PSA 45.23, QED 0.55
Compound (SMILES): CC(C)CCN(Cc1ccccc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: QUEKJOILWYWOKH-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 421.97, ALogP 5.72, HBA 3, HBD 1, PSA 45.23, QED 0.48
Compound (SMILES): C#CCN(Cc1ccccc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: SUCUNHWBFOUKPC-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 389.89, ALogP 4.3, HBA 3, HBD 1, PSA 45.23, QED 0.61
Compound (SMILES): O=C(NCc1cccnc1)c1ccc(N(Cc2ccccc2Cl)CC2CC2)cc1
InChIKey: KGEKODJXZPXKQF-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 405.93, ALogP 5.08, HBA 3, HBD 1, PSA 45.23, QED 0.57
Compound (SMILES): CC(C)=CCN(Cc1ccccc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: LKUNRLSPWZYUFV-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 419.96, ALogP 5.64, HBA 3, HBD 1, PSA 45.23, QED 0.48
Compound (SMILES): C/C=C/CN(Cc1ccccc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: BRFBMIJDVYFMSZ-NSCUHMNNSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 405.93, ALogP 5.25, HBA 3, HBD 1, PSA 45.23, QED 0.52
Compound (SMILES): O=C(NCc1cccnc1)c1ccc(N(Cc2ccccc2)Cc2ccccc2Cl)cc1
InChIKey: ZACVJELTGRPOKX-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 441.96, ALogP 5.87, HBA 3, HBD 1, PSA 45.23, QED 0.37
Compound (SMILES): C#CCN(Cc1ccc2ncn(C)c(=O)c2c1)c1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: SHWLQJPHVYVDRQ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 437.5, ALogP 2.9, HBA 6, HBD 1, PSA 80.12, QED 0.45
Compound (SMILES): CC(C)=CCN(Cc1ccc2ncn(C)c(=O)c2c1)c1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: PSUDFPCJMWEZFB-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 467.57, ALogP 4.23, HBA 6, HBD 1, PSA 80.12, QED 0.39
Compound (SMILES): CC(C)=CCN(Cc1cc2c(=O)n(C)cnc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: LFIIUCLVTYUBMB-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 502.02, ALogP 4.88, HBA 6, HBD 1, PSA 80.12, QED 0.35
Compound (SMILES): Cn1cnc2cc(Cl)c(CN(CC3CC3)c3ccc(C(=O)NCc4cccnc4)cc3)cc2c1=O
InChIKey: AIDYUJCNNXYIMT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 487.99, ALogP 4.33, HBA 6, HBD 1, PSA 80.12, QED 0.4
Compound (SMILES): Cn1cnc2cc(Cl)c(CN(CC(N)=O)c3ccc(C(=O)NCc4cccnc4)cc3)cc2c1=O
InChIKey: ADRMFYILDSDIAZ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 490.95, ALogP 2.4, HBA 7, HBD 2, PSA 123.21, QED 0.39
Compound (SMILES): C#CCCN(Cc1cc2c(=O)n(C)cnc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: QQWVNRUKIGMAHP-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 485.98, ALogP 3.94, HBA 6, HBD 1, PSA 80.12, QED 0.38
Compound (SMILES): CC(C)=CC(=O)N(Cc1cc2c(=O)n(C)cnc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: LCPNYIOODAFJDT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 516, ALogP 4.41, HBA 6, HBD 1, PSA 97.19, QED 0.37
Compound (SMILES): CC(=O)NCc1ccc2c(c1)[nH]c(=O)n2-c1cc(Cl)c(O)cc1O
InChIKey: LVPUGZIMDJSRFH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to Hsp90alpha N-terminal ATPase domain by TR-FRET assay based competitive binding assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 347.76, ALogP 2.02, HBA 5, HBD 4, PSA 107.35, QED 0.58
Compound (SMILES): O=C(NCc1ccc2c(c1)[nH]c(=O)n2-c1cc(Cl)c(O)cc1O)c1ccccc1
InChIKey: JRHNMIKIHWAFJN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to Hsp90alpha N-terminal ATPase domain by TR-FRET assay based competitive binding assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 409.83, ALogP 3.31, HBA 5, HBD 4, PSA 107.35, QED 0.41
Compound (SMILES): CS(=O)(=O)NCc1ccc2c(c1)[nH]c(=O)n2-c1cc(Cl)c(O)cc1O
InChIKey: SWZCAVRNPRSYJT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to Hsp90alpha N-terminal ATPase domain by TR-FRET assay based competitive binding assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 383.81, ALogP 1.43, HBA 6, HBD 4, PSA 124.42, QED 0.54
Compound (SMILES): CCNC(=O)NCc1ccc2c(c1)[nH]c(=O)n2-c1cc(Cl)c(O)cc1O
InChIKey: MLVRXZUTFAOHBQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to Hsp90alpha N-terminal ATPase domain by TR-FRET assay based competitive binding assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 376.8, ALogP 2.2, HBA 5, HBD 5, PSA 119.38, QED 0.48
Compound (SMILES): O=C(NCc1ccc2c(c1)[nH]c(=O)n2-c1cc(Cl)c(O)cc1O)Nc1ccccc1
InChIKey: TVJYYMLKSLKUDV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to Hsp90alpha N-terminal ATPase domain by TR-FRET assay based competitive binding assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 424.84, ALogP 3.71, HBA 5, HBD 5, PSA 119.38, QED 0.34
Compound (SMILES): O=c1[nH]c2cc(CNS(=O)(=O)c3ccccc3)ccc2n1-c1cc(Cl)c(O)cc1O
InChIKey: CGVHSNVYRGHRAF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to Hsp90alpha N-terminal ATPase domain by TR-FRET assay based competitive binding assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 445.88, ALogP 2.86, HBA 6, HBD 4, PSA 124.42, QED 0.38
Compound (SMILES): O=c1[nH]c2cc(CNS(=O)(=O)c3cccc4ccccc34)ccc2n1-c1cc(Cl)c(O)cc1O
InChIKey: VUQDPFXQYOUHGL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to Hsp90alpha N-terminal ATPase domain by TR-FRET assay based competitive binding assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 495.94, ALogP 4.02, HBA 6, HBD 4, PSA 124.42, QED 0.29
Compound (SMILES): O=c1[nH]c2cc(CNS(=O)(=O)c3ccc4ccccc4c3)ccc2n1-c1cc(Cl)c(O)cc1O
InChIKey: PFQZZOPIWVZUBK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to Hsp90alpha N-terminal ATPase domain by TR-FRET assay based competitive binding assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 495.94, ALogP 4.02, HBA 6, HBD 4, PSA 124.42, QED 0.29
Compound (SMILES): O=C(CI)c1ccc(Br)cc1
InChIKey: RNUBOFBGXIQXKN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta using GS1 as substrate and [gamma-32P]ATP after 20 mins by radiometric assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 324.94, ALogP 3.07, HBA 1, HBD 0, PSA 17.07, QED 0.46
Compound (SMILES): O=C(CN1C(=O)c2ccccc2C1=O)c1ccc(Br)cc1
InChIKey: PFNWVLUFYSPONA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta using GS1 as substrate and [gamma-32P]ATP after 20 mins by radiometric assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 344.16, ALogP 2.93, HBA 3, HBD 0, PSA 54.45, QED 0.64
Compound (SMILES): Cl.NCC(=O)c1ccc(Br)cc1
InChIKey: ROAVTVXTYFSQEA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta using GS1 as substrate and [gamma-32P]ATP after 20 mins by radiometric assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 214.06, ALogP 1.59, HBA 2, HBD 1, PSA 43.09, QED 0.76
Compound (SMILES): CCSCC(=O)c1ccc(Br)cc1
InChIKey: PGZOKBMCXDVQRZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta using GS1 as substrate and [gamma-32P]ATP after 20 mins by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 259.17, ALogP 3.38, HBA 2, HBD 0, PSA 17.07, QED 0.77
Compound (SMILES): O=C(CSc1ccccc1)c1ccc(Br)cc1
InChIKey: TVCNXZGMRAWXRL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta using GS1 as substrate and [gamma-32P]ATP after 20 mins by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.21, ALogP 4.42, HBA 2, HBD 0, PSA 17.07, QED 0.61
Compound (SMILES): O=C(CSCc1ccccc1)c1ccc(Br)cc1
InChIKey: FEZWFPZMWMYFSW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta using GS1 as substrate and [gamma-32P]ATP after 20 mins by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.24, ALogP 4.57, HBA 2, HBD 0, PSA 17.07, QED 0.75
Compound (SMILES): CC(=O)OCC(=O)c1ccc(Br)cc1
InChIKey: DYDDLQHJYMWTMU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta using GS1 as substrate and [gamma-32P]ATP after 20 mins by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.08, ALogP 2.19, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): O=C(CO)c1ccc(Br)cc1
InChIKey: FGROGLJVXNYNQC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta using GS1 as substrate and [gamma-32P]ATP after 20 mins by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 215.05, ALogP 1.62, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): O/N=C(\CBr)c1ccc(Br)cc1
InChIKey: QIJXNIHFGWTHAQ-DHZHZOJOSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta using GS1 as substrate and [gamma-32P]ATP after 20 mins by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.96, ALogP 3.02, HBA 2, HBD 1, PSA 32.59, QED 0.39
Compound (SMILES): CO/N=C(\CBr)c1ccc(Br)cc1
InChIKey: IMGBGULUQGPZRQ-FMIVXFBMSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta using GS1 as substrate and [gamma-32P]ATP after 20 mins by radiometric assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 306.99, ALogP 3.19, HBA 2, HBD 0, PSA 21.59, QED 0.48
Compound (SMILES): [O-][S+](CCl)c1ccc(Br)cc1
InChIKey: BNZXDWZFYUCPDG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta using GS1 as substrate and [gamma-32P]ATP after 20 mins by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.55, ALogP 2.75, HBA 1, HBD 0, PSA 23.06, QED 0.59
Compound (SMILES): N#Cc1ccc(C(=O)CBr)cc1
InChIKey: LJANCPRIUMHGJE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta using GS1 as substrate and [gamma-32P]ATP after 20 mins by radiometric assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 224.06, ALogP 2.14, HBA 2, HBD 0, PSA 40.86, QED 0.57
Compound (SMILES): N#Cc1ccc(C(=O)C(Br)Br)cc1
InChIKey: FAAUFCFIFBFMRL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta using GS1 as substrate and [gamma-32P]ATP after 20 mins by radiometric assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 302.95, ALogP 2.86, HBA 2, HBD 0, PSA 40.86, QED 0.62
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)C(Br)Br
InChIKey: KSPCEKVTGIDBCA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta using GS1 as substrate and [gamma-32P]ATP after 20 mins by radiometric assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 345.94, ALogP 4, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): O=C(CBr)c1ccc(N2CCOCC2)cc1
InChIKey: OUGMZFJPRSTGMJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta using GS1 as substrate and [gamma-32P]ATP after 20 mins by radiometric assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 284.15, ALogP 2.1, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): O=C(c1ccc(I)cc1)C(Br)Br
InChIKey: XERKGFPJQWYFEZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta using GS1 as substrate and [gamma-32P]ATP after 20 mins by radiometric assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 403.84, ALogP 3.59, HBA 1, HBD 0, PSA 17.07, QED 0.42
Compound (SMILES): N#Cc1cccc(C(=O)CBr)c1
InChIKey: XWCGNFLHRINYCE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta using GS1 as substrate and [gamma-32P]ATP after 20 mins by radiometric assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 224.06, ALogP 2.14, HBA 2, HBD 0, PSA 40.86, QED 0.57
Compound (SMILES): N#Cc1cccc(C(=O)C(Br)Br)c1
InChIKey: ZVLLBQRGONKKBI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta using GS1 as substrate and [gamma-32P]ATP after 20 mins by radiometric assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 302.95, ALogP 2.86, HBA 2, HBD 0, PSA 40.86, QED 0.62
Compound (SMILES): Nc1c(Br)cc(C(=O)C(Br)Br)cc1Br
InChIKey: OZKZGAXGNJJNCF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta using GS1 as substrate and [gamma-32P]ATP after 20 mins by radiometric assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 450.75, ALogP 4.09, HBA 2, HBD 1, PSA 43.09, QED 0.42
Compound (SMILES): O=C(c1ccccn1)C(Br)Br
InChIKey: ZYRDLYIFBDWUPP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta using GS1 as substrate and [gamma-32P]ATP after 20 mins by radiometric assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 278.93, ALogP 2.38, HBA 2, HBD 0, PSA 29.96, QED 0.61
Compound (SMILES): CC(=O)n1cnc2c(N)ncnc21
InChIKey: FQZSWWUQRCUYAA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using prephosphorylated polypeptide substrate after 30 mins by Glow-type luminescence assay in presence of 1 uM ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 177.17, ALogP 0.07, HBA 6, HBD 1, PSA 86.69, QED 0.61
Compound (SMILES): Nc1ncnc2c1ncn2C(=O)CCl
InChIKey: NXSBXRXIWOZNBJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using prephosphorylated polypeptide substrate after 30 mins by Glow-type luminescence assay in presence of 1 uM ATP
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 211.61, ALogP 0.29, HBA 6, HBD 1, PSA 86.69, QED 0.69
Compound (SMILES): CC(=O)C1=C(c2c[nH]c3ccccc23)C(=O)NC1=O
InChIKey: QRBMJNHZKCHCFI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using prephosphorylated polypeptide substrate after 30 mins by Glow-type luminescence assay in presence of 1 uM ATP
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 254.25, ALogP 1.17, HBA 3, HBD 2, PSA 79.03, QED 0.62
Compound (SMILES): O=C(CBr)C1=C(c2c[nH]c3ccccc23)C(=O)NC1=O
InChIKey: FGPNDMIAMMFHFB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using prephosphorylated polypeptide substrate after 30 mins by Glow-type luminescence assay in presence of 1 uM ATP
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 333.14, ALogP 1.54, HBA 3, HBD 2, PSA 79.03, QED 0.51
Compound (SMILES): COc1ccc(-n2cnc3cc(C(C)=O)ccc32)cc1
InChIKey: NOFMPVLEFOYFJH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using prephosphorylated polypeptide substrate after 30 mins by Glow-type luminescence assay in presence of 1 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 3.24, HBA 4, HBD 0, PSA 44.12, QED 0.68
Compound (SMILES): COc1ccc(-n2cnc3cc(C(=O)CBr)ccc32)cc1
InChIKey: QKYMNYVMRXCALJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using prephosphorylated polypeptide substrate after 30 mins by Glow-type luminescence assay in presence of 1 uM ATP
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 345.2, ALogP 3.61, HBA 4, HBD 0, PSA 44.12, QED 0.54
Compound (SMILES): CC(=O)C1=C(c2cn(C)c3ccccc23)C(=O)NC1=O
InChIKey: TWKHNBDRVSLZKI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using prephosphorylated polypeptide substrate after 30 mins by Glow-type luminescence assay in presence of 1 uM ATP
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 268.27, ALogP 1.18, HBA 4, HBD 1, PSA 68.17, QED 0.66
Compound (SMILES): Cn1cc(C2=C(C(=O)CBr)C(=O)NC2=O)c2ccccc21
InChIKey: LDEKCICSIPDOQM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using prephosphorylated polypeptide substrate after 30 mins by Glow-type luminescence assay in presence of 1 uM ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 347.17, ALogP 1.55, HBA 4, HBD 1, PSA 68.17, QED 0.52
Compound (SMILES): O=P(O)(O)Cc1ccncn1
InChIKey: JFPOJFNCLXTSOD-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preincubated for 10 mins
Measurement: Ki = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 174.1, ALogP 0.15, HBA 3, HBD 2, PSA 83.31, QED 0.62
Compound (SMILES): O=P(O)(O)Cc1cc(Br)ccn1
InChIKey: CXQPSDJHCUEQEE-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preincubated for 10 mins
Measurement: Ki = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 252, ALogP 1.52, HBA 2, HBD 2, PSA 70.42, QED 0.78
Compound (SMILES): O=P(O)(O)Cc1cc(-c2ccccc2)ccn1
InChIKey: AOBQCTXYNAOHOP-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preincubated for 10 mins
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 249.21, ALogP 2.43, HBA 2, HBD 2, PSA 70.42, QED 0.82
Compound (SMILES): O=P(O)(O)Cc1ccc(Br)cn1
InChIKey: VQLHJQQMJSAWQS-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preincubated for 10 mins
Measurement: Ki = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 252, ALogP 1.52, HBA 2, HBD 2, PSA 70.42, QED 0.78
Compound (SMILES): O=P(O)(O)Cc1ccc(O)cn1
InChIKey: KVJQIWKOIARIBN-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preincubated for 10 mins
Measurement: Ki = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 189.11, ALogP 0.46, HBA 3, HBD 3, PSA 90.65, QED 0.59
Compound (SMILES): O=P(O)(O)Cc1ccc(-c2ccc(F)cc2)cn1
InChIKey: PUUKCHGJLPYUGY-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preincubated for 10 mins
Measurement: Ki = 50700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 267.2, ALogP 2.57, HBA 2, HBD 2, PSA 70.42, QED 0.84
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: PACFDFGGIPMOKL-QFIPXVFZSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Tyr4-Sar1,Ile8-Angiotensin II from human Angiotensin 1 receptor after 60 mins by scintillation counting
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 435.54, ALogP 4.99, HBA 6, HBD 1, PSA 85.17, QED 0.43
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1[C@@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: PACFDFGGIPMOKL-JOCHJYFZSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Tyr4-Sar1,Ile8-Angiotensin II from human Angiotensin 1 receptor after 60 mins by scintillation counting
Measurement: IC50 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 435.54, ALogP 4.99, HBA 6, HBD 1, PSA 85.17, QED 0.43
Compound (SMILES): CCCc1nc2c(C)cc(C)nc2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: UVDVRIXPMWDFIT-QHCPKHFHSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Tyr4-Sar1,Ile8-Angiotensin II from human Angiotensin 1 receptor after 60 mins by scintillation counting
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 449.56, ALogP 5.38, HBA 6, HBD 1, PSA 85.17, QED 0.39
Compound (SMILES): Cc1cc(C)c2nc(C(C)C)n([C@H]3CCc4cc(-c5ccccc5-c5nnn[nH]5)ccc43)c2n1
InChIKey: HIAQXCKTDNPVSH-QHCPKHFHSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Tyr4-Sar1,Ile8-Angiotensin II from human Angiotensin 1 receptor after 60 mins by scintillation counting
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 449.56, ALogP 5.55, HBA 6, HBD 1, PSA 85.17, QED 0.39
Compound (SMILES): Cc1cc(C)c2nc(C3CC3)n([C@H]3CCc4cc(-c5ccccc5-c5nnn[nH]5)ccc43)c2n1
InChIKey: KVHCBGFGXVLDGD-QHCPKHFHSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Tyr4-Sar1,Ile8-Angiotensin II from human Angiotensin 1 receptor after 60 mins by scintillation counting
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 447.55, ALogP 5.31, HBA 6, HBD 1, PSA 85.17, QED 0.4
Compound (SMILES): CCc1nc2c(C)c(C)c(C)nc2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: PQLMUUHTNDBXNG-QHCPKHFHSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Tyr4-Sar1,Ile8-Angiotensin II from human Angiotensin 1 receptor after 60 mins by scintillation counting
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 449.56, ALogP 5.3, HBA 6, HBD 1, PSA 85.17, QED 0.4
Compound (SMILES): CCc1c(C)nc2c(nc(CC)n2[C@H]2CCc3cc(-c4ccccc4-c4nnn[nH]4)ccc32)c1C
InChIKey: BOHFIMKUULPBBT-DEOSSOPVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Tyr4-Sar1,Ile8-Angiotensin II from human Angiotensin 1 receptor after 60 mins by scintillation counting
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 463.59, ALogP 5.56, HBA 6, HBD 1, PSA 85.17, QED 0.37
Compound (SMILES): CCc1cc(C)c2nc(CC)n([C@H]3CCc4cc(-c5ccccc5-c5nnn[nH]5)ccc43)c2n1
InChIKey: XXWXOZMPDDSSEJ-QHCPKHFHSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Tyr4-Sar1,Ile8-Angiotensin II from human Angiotensin 1 receptor after 60 mins by scintillation counting
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 449.56, ALogP 5.25, HBA 6, HBD 1, PSA 85.17, QED 0.4
Compound (SMILES): CCc1cc(C)c2nc(C(C)C)n([C@H]3CCc4cc(-c5ccccc5-c5nnn[nH]5)ccc43)c2n1
InChIKey: BYKYONJSKPPTTO-DEOSSOPVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Tyr4-Sar1,Ile8-Angiotensin II from human Angiotensin 1 receptor after 60 mins by scintillation counting
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 463.59, ALogP 5.81, HBA 6, HBD 1, PSA 85.17, QED 0.36
Compound (SMILES): CCc1nc2c(C)cc(CC(C)C)nc2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: HHFWRZYDWOGTJX-VWLOTQADSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity to human Angiotensin receptor 1
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 477.62, ALogP 5.88, HBA 6, HBD 1, PSA 85.17, QED 0.33
Compound (SMILES): Cc1cc(CC(C)C)nc2c1nc(C(C)C)n2[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: HHBRJKDGDMTATE-SANMLTNESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Tyr4-Sar1,Ile8-Angiotensin II from human Angiotensin 1 receptor after 60 mins by scintillation counting
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 491.64, ALogP 6.44, HBA 6, HBD 1, PSA 85.17, QED 0.3
Compound (SMILES): CCc1nc2c(CC(C)C)cc(C)nc2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: AEXHTGISYTXJPO-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma-LBD/Gal4 DNA binding domain by transactivation assay
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 477.62, ALogP 5.88, HBA 6, HBD 1, PSA 85.17, QED 0.33
Compound (SMILES): CCc1nc2c(C)cc(Cc3ccccc3)nc2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: VNCRGDCFGIGDGA-NDEPHWFRSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Tyr4-Sar1,Ile8-Angiotensin II from human Angiotensin 1 receptor after 60 mins by scintillation counting
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 511.63, ALogP 6.28, HBA 6, HBD 1, PSA 85.17, QED 0.28
Compound (SMILES): CCc1nc2c(C)cc(CC(C)C)nc2n1[C@H]1CCc2cc(-c3ccccc3C(=O)O)ccc21
InChIKey: PSGXDVSUDNDHBN-VWLOTQADSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Tyr4-Sar1,Ile8-Angiotensin II from human Angiotensin 1 receptor after 60 mins by scintillation counting
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 453.59, ALogP 6.4, HBA 4, HBD 1, PSA 68.01, QED 0.37
Compound (SMILES): COc1cc(OC)c2c(c1)O/C(=C\c1ccc(OC)c(OC)c1)C2=O
InChIKey: CVKDSGICIOMAGA-IUXPMGMMSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin)
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 342.35, ALogP 3.34, HBA 6, HBD 0, PSA 63.22, QED 0.78
Compound (SMILES): CC[C@H](C)C(=O)C[C@H]1C2=COC(C)=CC2=CC(=O)[C@]1(C)O
InChIKey: ITPVWOANIWCVEO-RMLVOYDJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.36, ALogP 2.69, HBA 4, HBD 1, PSA 63.6, QED 0.86
Compound (SMILES): CC[C@H](C)C(=O)[C@H]1C(=O)O[C@@]2(C)C(=O)C=C3C=C(C)OC=C3[C@H]12
InChIKey: MZMGICPQNSXAGE-SRSSHDMCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.35, ALogP 2.48, HBA 5, HBD 0, PSA 69.67, QED 0.59
Compound (SMILES): CC[C@H](C)C(=O)[C@H]1C(=O)O[C@@]2(C)C(=O)C=C3C=C(C)O[C@H](O)[C@H]3[C@H]12
InChIKey: POKFFFWIOJPOJZ-OADPAQMCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.37, ALogP 1.53, HBA 6, HBD 1, PSA 89.9, QED 0.62
Compound (SMILES): COc1c(-c2ccc(O)cc2)cc(O)c(-c2ccc(O)cc2)c1O
InChIKey: ZMEOGHAIJYBVMI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.33, ALogP 3.85, HBA 5, HBD 4, PSA 90.15, QED 0.59
Compound (SMILES): COc1c(-c2ccc(O)cc2)cc(O)c(-c2ccc(O)c(O)c2)c1O
InChIKey: ATMBBZRMOGOHOQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.33, ALogP 3.56, HBA 6, HBD 5, PSA 110.38, QED 0.47
Compound (SMILES): COc1c(-c2ccc(O)cc2)cc(O)c2c1oc1cc(O)c(O)cc12
InChIKey: PLXYXSNSJXMTSA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 338.31, ALogP 4.08, HBA 6, HBD 4, PSA 103.29, QED 0.41
Compound (SMILES): O=C(Nc1ccc(I)cc1)c1cc(I)cc(I)c1O
InChIKey: QOUSLZBAJRLUGM-UHFFFAOYSA-N
Target: Chitinase (SINGLE PROTEIN), Onchocerca volvulus
UniProt: Q25615
Assay: Inhibition of Onchocerca volvulus L3 larvae chitinase using 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as a profluorescent substrate after 10 mins by fluorometric analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 590.92, ALogP 4.46, HBA 2, HBD 2, PSA 49.33, QED 0.51
Compound (SMILES): CC(C)c1ccc(NC(=O)c2cc(I)cc(I)c2O)cc1
InChIKey: BHQUCEYGVQQDGG-UHFFFAOYSA-N
Target: Chitinase (SINGLE PROTEIN), Onchocerca volvulus
UniProt: Q25615
Assay: Inhibition of Onchocerca volvulus L3 larvae chitinase using 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as a profluorescent substrate after 10 mins by fluorometric analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 507.11, ALogP 4.98, HBA 2, HBD 2, PSA 49.33, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1)c1cc(Br)cc(Br)c1O
InChIKey: YALKQBRWLMDVSA-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 371.03, ALogP 4.17, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)c2cc(Br)cc(Br)c2O)cc1
InChIKey: YFQYZLCHJYREBN-UHFFFAOYSA-N
Target: Chitinase (SINGLE PROTEIN), Onchocerca volvulus
UniProt: Q25615
Assay: Inhibition of Onchocerca volvulus L3 larvae chitinase using 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as a profluorescent substrate after 10 mins by fluorometric analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 401.05, ALogP 4.18, HBA 3, HBD 2, PSA 58.56, QED 0.81
Compound (SMILES): O=C(c1ccccc1)N1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: GEWSWDQRMYUYDV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 337.83, ALogP 5.78, HBA 2, HBD 0, PSA 20.31, QED 0.56
Compound (SMILES): COc1ccc(C(=O)N2c3ccccc3Sc3ccc(Cl)cc32)cc1
InChIKey: CSWHYHPUEDNIQY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 367.86, ALogP 5.79, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): Cc1noc(C)c1CN(Cc1ccc2nc(C)n(C)c(=O)c2c1)c1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: HJFCAOCGHALKHJ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 522.61, ALogP 4.38, HBA 8, HBD 1, PSA 106.15, QED 0.32