lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNCCN1CCSc2ccc(/N=C(\N)c3cccs3)cc21
InChIKey: YSLIQNSEJPVWBD-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 346.53, ALogP 3.31, HBA 5, HBD 2, PSA 53.65, QED 0.48
Compound (SMILES): N/C(=N\c1ccc2c(c1)N(CCN1CCCC1)CCS2)c1cccs1
InChIKey: WMMWYSTWKYLRNH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 372.56, ALogP 3.79, HBA 5, HBD 1, PSA 44.86, QED 0.64
Compound (SMILES): N/C(=N\c1ccc2c(c1)N(CCNCCO)CCS2)c1cccs1
InChIKey: VXRVHTIDELZJKF-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 362.52, ALogP 2.28, HBA 6, HBD 3, PSA 73.88, QED 0.4
Compound (SMILES): CN(C)CCN1CCSc2ccc(/N=C(\N)c3cccs3)cc21
InChIKey: LWYBYZGSMWKVOK-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 34900 nM (pChEMBL 4.460000038146973)
Descriptors: MW 346.53, ALogP 3.26, HBA 5, HBD 1, PSA 44.86, QED 0.67
Compound (SMILES): CNCCN1CCSc2ccc(/N=C(\N)c3cccs3)cc21
InChIKey: XZIHHTXHQAYBML-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 8580 nM (pChEMBL 5.070000171661377)
Descriptors: MW 332.5, ALogP 2.92, HBA 5, HBD 2, PSA 53.65, QED 0.65
Compound (SMILES): N/C(=N\c1ccc2c(c1)N(C1CCNCC1)CCS2)c1cccs1
InChIKey: NPKJSMOIXGJKNA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 μM and for eNOS were 0.003 to 10 00 μM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 μM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 358.54, ALogP 3.45, HBA 5, HBD 2, PSA 53.65, QED 0.65
Compound (SMILES): COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(NOC[C@H](N)CO)=N2)n1
InChIKey: CALNUGXODPQJHD-RDTXWAMCSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Fluorescence Polarization Assay: An in vitro competition fluorescence polarization assay in which a test compound competes with a fluorescent probe for binding to the binding domain of human recombinant HSP90. The reaction can be followed kinetically using fluorescence (excitation lamda==485 nm; emission lamda==538 nm). The binding affinity of the test compound to HSP90 is determined by the changes in the polarized fluorescence; the intensity of the polarized fluorescence is proportional to the fraction of bound probe. To each test well, an aliquot of buffer, 2 ul of test compound in 10% DMSO, 4 ul of 6.25 nM of TSD FP probe, 4 ul of 12.5 nM of purified HSP90a protein were added. For positive control, 1 uM geldanamycin (GM) was used instead of the test compound (GM is a natural benzoquinone ansamycin that is known to bind to the N-terminal ATP-binding pocket of HSP90 and inhibits ATP binding and ATP-dependent chaperone activities). For negative control, no inhibitor was added.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 467.51, ALogP 1.46, HBA 10, HBD 4, PSA 153.79, QED 0.38
Compound (SMILES): COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(NOCC(CO)CO)=N2)n1
InChIKey: UHHLIHNXTVZWCW-LJQANCHMSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Fluorescence Polarization Assay: An in vitro competition fluorescence polarization assay in which a test compound competes with a fluorescent probe for binding to the binding domain of human recombinant HSP90. The reaction can be followed kinetically using fluorescence (excitation lamda==485 nm; emission lamda==538 nm). The binding affinity of the test compound to HSP90 is determined by the changes in the polarized fluorescence; the intensity of the polarized fluorescence is proportional to the fraction of bound probe. To each test well, an aliquot of buffer, 2 ul of test compound in 10% DMSO, 4 ul of 6.25 nM of TSD FP probe, 4 ul of 12.5 nM of purified HSP90a protein were added. For positive control, 1 uM geldanamycin (GM) was used instead of the test compound (GM is a natural benzoquinone ansamycin that is known to bind to the N-terminal ATP-binding pocket of HSP90 and inhibits ATP binding and ATP-dependent chaperone activities). For negative control, no inhibitor was added.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 482.52, ALogP 1.74, HBA 10, HBD 4, PSA 148, QED 0.35
Compound (SMILES): COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(NOCC[C@H](C)CO)=N2)n1
InChIKey: XBNTWFLMQYYPHV-VBKZILBWSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Fluorescence Polarization Assay: An in vitro competition fluorescence polarization assay in which a test compound competes with a fluorescent probe for binding to the binding domain of human recombinant HSP90. The reaction can be followed kinetically using fluorescence (excitation lamda==485 nm; emission lamda==538 nm). The binding affinity of the test compound to HSP90 is determined by the changes in the polarized fluorescence; the intensity of the polarized fluorescence is proportional to the fraction of bound probe. To each test well, an aliquot of buffer, 2 ul of test compound in 10% DMSO, 4 ul of 6.25 nM of TSD FP probe, 4 ul of 12.5 nM of purified HSP90a protein were added. For positive control, 1 uM geldanamycin (GM) was used instead of the test compound (GM is a natural benzoquinone ansamycin that is known to bind to the N-terminal ATP-binding pocket of HSP90 and inhibits ATP binding and ATP-dependent chaperone activities). For negative control, no inhibitor was added.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 480.54, ALogP 3.16, HBA 9, HBD 3, PSA 127.77, QED 0.33
Compound (SMILES): COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(NOC[C@H]3COCCO3)=N2)n1
InChIKey: GMLHGWKKTXOMCZ-OXQOHEQNSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Fluorescence Polarization Assay: An in vitro competition fluorescence polarization assay in which a test compound competes with a fluorescent probe for binding to the binding domain of human recombinant HSP90. The reaction can be followed kinetically using fluorescence (excitation lamda==485 nm; emission lamda==538 nm). The binding affinity of the test compound to HSP90 is determined by the changes in the polarized fluorescence; the intensity of the polarized fluorescence is proportional to the fraction of bound probe. To each test well, an aliquot of buffer, 2 ul of test compound in 10% DMSO, 4 ul of 6.25 nM of TSD FP probe, 4 ul of 12.5 nM of purified HSP90a protein were added. For positive control, 1 uM geldanamycin (GM) was used instead of the test compound (GM is a natural benzoquinone ansamycin that is known to bind to the N-terminal ATP-binding pocket of HSP90 and inhibits ATP binding and ATP-dependent chaperone activities). For negative control, no inhibitor was added.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 494.53, ALogP 2.56, HBA 10, HBD 2, PSA 126, QED 0.5
Compound (SMILES): COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(NOCC3O[C@@H](OC)[C@H](O)[C@@H]3O)=N2)n1
InChIKey: VBFBJLPJCLFQAK-OTEKDJOKSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Fluorescence Polarization Assay: An in vitro competition fluorescence polarization assay in which a test compound competes with a fluorescent probe for binding to the binding domain of human recombinant HSP90. The reaction can be followed kinetically using fluorescence (excitation lamda==485 nm; emission lamda==538 nm). The binding affinity of the test compound to HSP90 is determined by the changes in the polarized fluorescence; the intensity of the polarized fluorescence is proportional to the fraction of bound probe. To each test well, an aliquot of buffer, 2 ul of test compound in 10% DMSO, 4 ul of 6.25 nM of TSD FP probe, 4 ul of 12.5 nM of purified HSP90a protein were added. For positive control, 1 uM geldanamycin (GM) was used instead of the test compound (GM is a natural benzoquinone ansamycin that is known to bind to the N-terminal ATP-binding pocket of HSP90 and inhibits ATP binding and ATP-dependent chaperone activities). For negative control, no inhibitor was added.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 540.55, ALogP 1.24, HBA 12, HBD 4, PSA 166.46, QED 0.32
Compound (SMILES): COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(NOC3C[C@@H](O)[C@@H](O)C3)=N2)n1
InChIKey: BRPBXVYDABXSJU-RJMZQKOZSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Fluorescence Polarization Assay: An in vitro competition fluorescence polarization assay in which a test compound competes with a fluorescent probe for binding to the binding domain of human recombinant HSP90. The reaction can be followed kinetically using fluorescence (excitation lamda==485 nm; emission lamda==538 nm). The binding affinity of the test compound to HSP90 is determined by the changes in the polarized fluorescence; the intensity of the polarized fluorescence is proportional to the fraction of bound probe. To each test well, an aliquot of buffer, 2 ul of test compound in 10% DMSO, 4 ul of 6.25 nM of TSD FP probe, 4 ul of 12.5 nM of purified HSP90a protein were added. For positive control, 1 uM geldanamycin (GM) was used instead of the test compound (GM is a natural benzoquinone ansamycin that is known to bind to the N-terminal ATP-binding pocket of HSP90 and inhibits ATP binding and ATP-dependent chaperone activities). For negative control, no inhibitor was added.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 494.53, ALogP 2.03, HBA 10, HBD 4, PSA 148, QED 0.39
Compound (SMILES): COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(NOCC3C[C@@H](O)[C@@H](O)C3)=N2)n1
InChIKey: SIJSFMNBLCZDGS-IYTDCHGBSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Fluorescence Polarization Assay: An in vitro competition fluorescence polarization assay in which a test compound competes with a fluorescent probe for binding to the binding domain of human recombinant HSP90. The reaction can be followed kinetically using fluorescence (excitation lamda==485 nm; emission lamda==538 nm). The binding affinity of the test compound to HSP90 is determined by the changes in the polarized fluorescence; the intensity of the polarized fluorescence is proportional to the fraction of bound probe. To each test well, an aliquot of buffer, 2 ul of test compound in 10% DMSO, 4 ul of 6.25 nM of TSD FP probe, 4 ul of 12.5 nM of purified HSP90a protein were added. For positive control, 1 uM geldanamycin (GM) was used instead of the test compound (GM is a natural benzoquinone ansamycin that is known to bind to the N-terminal ATP-binding pocket of HSP90 and inhibits ATP binding and ATP-dependent chaperone activities). For negative control, no inhibitor was added.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 508.55, ALogP 2.27, HBA 10, HBD 4, PSA 148, QED 0.37
Compound (SMILES): COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(NO)=N2)n1
InChIKey: QQZSVQVISZJSQY-OAHLLOKOSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Fluorescence Polarization Assay: An in vitro competition fluorescence polarization assay in which a test compound competes with a fluorescent probe for binding to the binding domain of human recombinant HSP90. The reaction can be followed kinetically using fluorescence (excitation lamda==485 nm; emission lamda==538 nm). The binding affinity of the test compound to HSP90 is determined by the changes in the polarized fluorescence; the intensity of the polarized fluorescence is proportional to the fraction of bound probe. To each test well, an aliquot of buffer, 2 ul of test compound in 10% DMSO, 4 ul of 6.25 nM of TSD FP probe, 4 ul of 12.5 nM of purified HSP90a protein were added. For positive control, 1 uM geldanamycin (GM) was used instead of the test compound (GM is a natural benzoquinone ansamycin that is known to bind to the N-terminal ATP-binding pocket of HSP90 and inhibits ATP binding and ATP-dependent chaperone activities). For negative control, no inhibitor was added.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 394.41, ALogP 2.6, HBA 8, HBD 3, PSA 118.54, QED 0.58
Compound (SMILES): COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(NOCCC[C@H](O)CO)=N2)n1
InChIKey: JVMRVSIOTKOKNF-OXJNMPFZSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Fluorescence Polarization Assay: An in vitro competition fluorescence polarization assay in which a test compound competes with a fluorescent probe for binding to the binding domain of human recombinant HSP90. The reaction can be followed kinetically using fluorescence (excitation lamda==485 nm; emission lamda==538 nm). The binding affinity of the test compound to HSP90 is determined by the changes in the polarized fluorescence; the intensity of the polarized fluorescence is proportional to the fraction of bound probe. To each test well, an aliquot of buffer, 2 ul of test compound in 10% DMSO, 4 ul of 6.25 nM of TSD FP probe, 4 ul of 12.5 nM of purified HSP90a protein were added. For positive control, 1 uM geldanamycin (GM) was used instead of the test compound (GM is a natural benzoquinone ansamycin that is known to bind to the N-terminal ATP-binding pocket of HSP90 and inhibits ATP binding and ATP-dependent chaperone activities). For negative control, no inhibitor was added.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 496.54, ALogP 2.28, HBA 10, HBD 4, PSA 148, QED 0.26
Compound (SMILES): COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(NOCCCO)=N2)n1
InChIKey: ZPNUCOCBFHMOMV-GOSISDBHSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Fluorescence Polarization Assay: An in vitro competition fluorescence polarization assay in which a test compound competes with a fluorescent probe for binding to the binding domain of human recombinant HSP90. The reaction can be followed kinetically using fluorescence (excitation lamda==485 nm; emission lamda==538 nm). The binding affinity of the test compound to HSP90 is determined by the changes in the polarized fluorescence; the intensity of the polarized fluorescence is proportional to the fraction of bound probe. To each test well, an aliquot of buffer, 2 ul of test compound in 10% DMSO, 4 ul of 6.25 nM of TSD FP probe, 4 ul of 12.5 nM of purified HSP90a protein were added. For positive control, 1 uM geldanamycin (GM) was used instead of the test compound (GM is a natural benzoquinone ansamycin that is known to bind to the N-terminal ATP-binding pocket of HSP90 and inhibits ATP binding and ATP-dependent chaperone activities). For negative control, no inhibitor was added.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 452.49, ALogP 2.52, HBA 9, HBD 3, PSA 127.77, QED 0.37
Compound (SMILES): COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(NOCCCCO)=N2)n1
InChIKey: RTIMCVAWDIGQHH-LJQANCHMSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Fluorescence Polarization Assay: An in vitro competition fluorescence polarization assay in which a test compound competes with a fluorescent probe for binding to the binding domain of human recombinant HSP90. The reaction can be followed kinetically using fluorescence (excitation lamda==485 nm; emission lamda==538 nm). The binding affinity of the test compound to HSP90 is determined by the changes in the polarized fluorescence; the intensity of the polarized fluorescence is proportional to the fraction of bound probe. To each test well, an aliquot of buffer, 2 ul of test compound in 10% DMSO, 4 ul of 6.25 nM of TSD FP probe, 4 ul of 12.5 nM of purified HSP90a protein were added. For positive control, 1 uM geldanamycin (GM) was used instead of the test compound (GM is a natural benzoquinone ansamycin that is known to bind to the N-terminal ATP-binding pocket of HSP90 and inhibits ATP binding and ATP-dependent chaperone activities). For negative control, no inhibitor was added.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 466.52, ALogP 2.91, HBA 9, HBD 3, PSA 127.77, QED 0.34
Compound (SMILES): COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(NOCC(=O)N(C)C)=N2)n1
InChIKey: ZMSPPCJFUBNOGE-GOSISDBHSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Fluorescence Polarization Assay: An in vitro competition fluorescence polarization assay in which a test compound competes with a fluorescent probe for binding to the binding domain of human recombinant HSP90. The reaction can be followed kinetically using fluorescence (excitation lamda==485 nm; emission lamda==538 nm). The binding affinity of the test compound to HSP90 is determined by the changes in the polarized fluorescence; the intensity of the polarized fluorescence is proportional to the fraction of bound probe. To each test well, an aliquot of buffer, 2 ul of test compound in 10% DMSO, 4 ul of 6.25 nM of TSD FP probe, 4 ul of 12.5 nM of purified HSP90a protein were added. For positive control, 1 uM geldanamycin (GM) was used instead of the test compound (GM is a natural benzoquinone ansamycin that is known to bind to the N-terminal ATP-binding pocket of HSP90 and inhibits ATP binding and ATP-dependent chaperone activities). For negative control, no inhibitor was added.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 479.52, ALogP 2.23, HBA 9, HBD 2, PSA 127.85, QED 0.52
Compound (SMILES): COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(NOCC(=O)N3CC[C@@H](F)C3)=N2)n1
InChIKey: PFJWGKIDLLMYNL-OXQOHEQNSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Fluorescence Polarization Assay: An in vitro competition fluorescence polarization assay in which a test compound competes with a fluorescent probe for binding to the binding domain of human recombinant HSP90. The reaction can be followed kinetically using fluorescence (excitation lamda==485 nm; emission lamda==538 nm). The binding affinity of the test compound to HSP90 is determined by the changes in the polarized fluorescence; the intensity of the polarized fluorescence is proportional to the fraction of bound probe. To each test well, an aliquot of buffer, 2 ul of test compound in 10% DMSO, 4 ul of 6.25 nM of TSD FP probe, 4 ul of 12.5 nM of purified HSP90a protein were added. For positive control, 1 uM geldanamycin (GM) was used instead of the test compound (GM is a natural benzoquinone ansamycin that is known to bind to the N-terminal ATP-binding pocket of HSP90 and inhibits ATP binding and ATP-dependent chaperone activities). For negative control, no inhibitor was added.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 523.54, ALogP 2.71, HBA 9, HBD 2, PSA 127.85, QED 0.47
Compound (SMILES): COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(NO[C@@H](CCO)C(=O)N(C)C)=N2)n1
InChIKey: DRQRNJQGXVDZBU-CTNGQTDRSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Fluorescence Polarization Assay: An in vitro competition fluorescence polarization assay in which a test compound competes with a fluorescent probe for binding to the binding domain of human recombinant HSP90. The reaction can be followed kinetically using fluorescence (excitation lamda==485 nm; emission lamda==538 nm). The binding affinity of the test compound to HSP90 is determined by the changes in the polarized fluorescence; the intensity of the polarized fluorescence is proportional to the fraction of bound probe. To each test well, an aliquot of buffer, 2 ul of test compound in 10% DMSO, 4 ul of 6.25 nM of TSD FP probe, 4 ul of 12.5 nM of purified HSP90a protein were added. For positive control, 1 uM geldanamycin (GM) was used instead of the test compound (GM is a natural benzoquinone ansamycin that is known to bind to the N-terminal ATP-binding pocket of HSP90 and inhibits ATP binding and ATP-dependent chaperone activities). For negative control, no inhibitor was added.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 523.57, ALogP 1.98, HBA 10, HBD 3, PSA 148.08, QED 0.38
Compound (SMILES): COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(NOCC(=O)N(C)C[C@H](O)CO)=N2)n1
InChIKey: UBJFIHSNPQDFPD-OXJNMPFZSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Fluorescence Polarization Assay: An in vitro competition fluorescence polarization assay in which a test compound competes with a fluorescent probe for binding to the binding domain of human recombinant HSP90. The reaction can be followed kinetically using fluorescence (excitation lamda==485 nm; emission lamda==538 nm). The binding affinity of the test compound to HSP90 is determined by the changes in the polarized fluorescence; the intensity of the polarized fluorescence is proportional to the fraction of bound probe. To each test well, an aliquot of buffer, 2 ul of test compound in 10% DMSO, 4 ul of 6.25 nM of TSD FP probe, 4 ul of 12.5 nM of purified HSP90a protein were added. For positive control, 1 uM geldanamycin (GM) was used instead of the test compound (GM is a natural benzoquinone ansamycin that is known to bind to the N-terminal ATP-binding pocket of HSP90 and inhibits ATP binding and ATP-dependent chaperone activities). For negative control, no inhibitor was added.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 539.57, ALogP 0.95, HBA 11, HBD 4, PSA 168.31, QED 0.29
Compound (SMILES): COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(NOCC(=O)N(C)CCO)=N2)n1
InChIKey: CCQORNKANBXTKK-LJQANCHMSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Fluorescence Polarization Assay: An in vitro competition fluorescence polarization assay in which a test compound competes with a fluorescent probe for binding to the binding domain of human recombinant HSP90. The reaction can be followed kinetically using fluorescence (excitation lamda==485 nm; emission lamda==538 nm). The binding affinity of the test compound to HSP90 is determined by the changes in the polarized fluorescence; the intensity of the polarized fluorescence is proportional to the fraction of bound probe. To each test well, an aliquot of buffer, 2 ul of test compound in 10% DMSO, 4 ul of 6.25 nM of TSD FP probe, 4 ul of 12.5 nM of purified HSP90a protein were added. For positive control, 1 uM geldanamycin (GM) was used instead of the test compound (GM is a natural benzoquinone ansamycin that is known to bind to the N-terminal ATP-binding pocket of HSP90 and inhibits ATP binding and ATP-dependent chaperone activities). For negative control, no inhibitor was added.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 509.54, ALogP 1.59, HBA 10, HBD 3, PSA 148.08, QED 0.39
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)CCN1CCCC21
InChIKey: LRGRCAALFYTCQJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138).
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 425.53, ALogP 4.6, HBA 5, HBD 0, PSA 39.4, QED 0.48
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)CCN1CCCCC21
InChIKey: KLZIBLDEBZZYJT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138).
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 439.56, ALogP 4.99, HBA 5, HBD 0, PSA 39.4, QED 0.45
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)cn5)cc4=O)cc31)CCN1CCCCC21
InChIKey: XTIYAWIPTOCMJB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138).
Measurement: Ki = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 478.52, ALogP 5.49, HBA 5, HBD 0, PSA 43.06, QED 0.38
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)CCN1CCCCC21
InChIKey: OWOBLIBIKAKYHK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138).
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 458.54, ALogP 4.53, HBA 6, HBD 0, PSA 52.29, QED 0.45
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(OCc5ccc(Cl)cn5)cc4=O)cc31)CCN1CCCCC21
InChIKey: XEKCELASAKZGGB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138).
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 474.99, ALogP 5.04, HBA 6, HBD 0, PSA 52.29, QED 0.42
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(-c5ccc(Cl)cn5)cc4=O)cc31)CCN1CCCCC21
InChIKey: JAODYBYNSCOYFY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138).
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 444.97, ALogP 5.13, HBA 5, HBD 0, PSA 43.06, QED 0.43
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)CCN1CCCCCC21
InChIKey: ZWWGLFMJCAGGQV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138).
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 453.59, ALogP 5.38, HBA 5, HBD 0, PSA 39.4, QED 0.42
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)CN1CCCC1C2
InChIKey: HAQVOPLGJCNGBR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138).
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 425.53, ALogP 4.43, HBA 5, HBD 0, PSA 39.4, QED 0.49
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)CN1CCCC1C2
InChIKey: NEZHMSMNCKKXQB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138).
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 444.51, ALogP 3.96, HBA 6, HBD 0, PSA 52.29, QED 0.48
Compound (SMILES): Cc1ccc(-c2ccn(-c3ccc4c5c(n(C)c4c3)CC3CCCN3C5)c(=O)c2)cn1
InChIKey: IAQBOGSGXCSAIW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138).
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 410.52, ALogP 4.22, HBA 5, HBD 0, PSA 43.06, QED 0.5
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)nc5)cc4=O)cc31)C1CCCN1CC2
InChIKey: ZQXKMHDPERVUDA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138).
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 464.49, ALogP 5.1, HBA 5, HBD 0, PSA 43.06, QED 0.41
Compound (SMILES): Cc1ccc(-c2ccn(-c3ccc4c5c(n(C)c4c3)CCN3CCCC53)c(=O)c2)cn1
InChIKey: NYQVZBXUKBYNSF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138).
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 410.52, ALogP 4.39, HBA 5, HBD 0, PSA 43.06, QED 0.49
Compound (SMILES): O=c1cc(OCc2ccccc2)ccn1-c1ccc2c3c([nH]c2c1)CC1CCCN1C3
InChIKey: ZZOJDGUYHDXOIO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138).
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 411.51, ALogP 4.42, HBA 4, HBD 1, PSA 50.26, QED 0.54
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)C1CCCN1CC2
InChIKey: AIOLBXVVPXZRPR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138).
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 425.53, ALogP 4.6, HBA 5, HBD 0, PSA 39.4, QED 0.48
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(OCc5ccc(C(F)(F)F)nc5)cc4=O)cc31)C1CCCN1CC2
InChIKey: GMVPCIXIKYNLBY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138).
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 494.52, ALogP 5.02, HBA 6, HBD 0, PSA 52.29, QED 0.4
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)C1CCCN1CC2
InChIKey: RFJUXBUIRGNEFA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138).
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 444.51, ALogP 4.14, HBA 6, HBD 0, PSA 52.29, QED 0.47
Compound (SMILES): Cc1ccc(COc2ccn(-c3ccc4c5c(n(C)c4c3)CCN3CCCC53)c(=O)c2)cn1
InChIKey: XGYFUMNQUJJIGM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138).
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 440.55, ALogP 4.3, HBA 6, HBD 0, PSA 52.29, QED 0.47
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)C1CCCCN1CC2
InChIKey: NXUPLFWAAXGUHK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138).
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 458.54, ALogP 4.53, HBA 6, HBD 0, PSA 52.29, QED 0.45
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)C1CCCCN1CC2
InChIKey: IFIGYBGTTHQUDN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138).
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 439.56, ALogP 4.99, HBA 5, HBD 0, PSA 39.4, QED 0.45
Compound (SMILES): Cc1ccc(COc2ccn(-c3ccc4c5c(n(C)c4c3)CCN3CCCCC53)c(=O)c2)cn1
InChIKey: BYTLRGDIRQNCIL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138).
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 454.57, ALogP 4.69, HBA 6, HBD 0, PSA 52.29, QED 0.45
Compound (SMILES): O=c1cc(OCc2ccccc2)ccn1-c1ccc2c3c([nH]c2c1)CCN1CCCC31
InChIKey: GDZSNXWVJTWWHH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138).
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 411.51, ALogP 4.59, HBA 4, HBD 1, PSA 50.26, QED 0.53
Compound (SMILES): O=c1cc(OCc2ccc(F)cn2)ccn1-c1ccc2c3c([nH]c2c1)CCN1CCCC31
InChIKey: XPCCVJHTUDWDQL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138).
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 430.48, ALogP 4.12, HBA 5, HBD 1, PSA 63.15, QED 0.53
Compound (SMILES): O=c1cc(-c2ccc(C(F)(F)F)cc2)ccn1-c1ccc2c3c([nH]c2c1)CCN1CCCC31
InChIKey: DOTSSRYTRPOKLX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138).
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 449.48, ALogP 5.7, HBA 3, HBD 1, PSA 41.03, QED 0.43
Compound (SMILES): O=c1cc(-c2ccc(C(F)(F)F)nc2)ccn1-c1ccc2c3c([nH]c2c1)CCN1CCCC31
InChIKey: BLMQJWNMFYQOAZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138).
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 450.46, ALogP 5.09, HBA 4, HBD 1, PSA 53.92, QED 0.46
Compound (SMILES): O=c1cc(OCc2ccc(F)cc2F)ccn1-c1ccc2c3c([nH]c2c1)CCN1CCCC31
InChIKey: UHRULWRTWCXOQN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138).
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 447.49, ALogP 4.87, HBA 4, HBD 1, PSA 50.26, QED 0.49
Compound (SMILES): O=c1cc(OCc2ccccc2)ccn1-c1ccc2c3c([nH]c2c1)CC1CCCCN1C3
InChIKey: TUDWKHONUIAJNC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138).
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 425.53, ALogP 4.81, HBA 4, HBD 1, PSA 50.26, QED 0.51
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)nc5)cc4=O)cc31)CN1CCCC1C2
InChIKey: FWTIOQJVMOWVJS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138).
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 464.49, ALogP 4.93, HBA 5, HBD 0, PSA 43.06, QED 0.42
Compound (SMILES): Cc1ccc(COc2ccn(-c3ccc4c5c(n(C)c4c3)CC3CCCN3C5)c(=O)c2)cn1
InChIKey: IJJGYIQENRFGNM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138).
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 440.55, ALogP 4.13, HBA 6, HBD 0, PSA 52.29, QED 0.48
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(OCc5ccc(C(F)(F)F)nc5)cc4=O)cc31)CN1CCCC1C2
InChIKey: WLCXCIQTSZCPFL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138).
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 494.52, ALogP 4.84, HBA 6, HBD 0, PSA 52.29, QED 0.41
Compound (SMILES): Cc1ccc(COc2ccn(-c3ccc4c5c(n(C)c4c3)CC3CCCCN3C5)c(=O)c2)cn1
InChIKey: FYKBURBGYGNUQC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138).
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 454.57, ALogP 4.52, HBA 6, HBD 0, PSA 52.29, QED 0.45
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(OCc5ccc(C(F)(F)F)nc5)cc4=O)cc31)CN1CCCCC1C2
InChIKey: XWPGBIBRTXZJOU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138).
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 508.54, ALogP 5.23, HBA 6, HBD 0, PSA 52.29, QED 0.38
Compound (SMILES): Cc1ccc(-c2ccn(-c3ccc4c5c(n(C)c4c3)CC3CCCCN3C5)c(=O)c2)cn1
InChIKey: XADIPHDSSHNZFN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138).
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 424.55, ALogP 4.61, HBA 5, HBD 0, PSA 43.06, QED 0.47