lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ccc(-c2[nH]cnc2-c2cccc(Br)c2)cc1
InChIKey: BNNYNYSVNRENIF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human A375 cells assessed as supression of IFN-gamma induced L-kynurenine release using L-tryptophan as substrate after 48 hrs by HPLC-UV-VIS analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 356.22, ALogP 4.46, HBA 2, HBD 2, PSA 57.78, QED 0.73
Compound (SMILES): COc1cc(-c2[nH]cnc2-c2cccc(C)c2)ccc1O
InChIKey: ZAWGOBAFKTYYRB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human A375 cells assessed as supression of IFN-gamma induced L-kynurenine release using L-tryptophan as substrate after 48 hrs by HPLC-UV-VIS analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 280.33, ALogP 3.77, HBA 3, HBD 2, PSA 58.14, QED 0.77
Compound (SMILES): Cc1cccc(-c2nc[nH]c2-c2ccc(O)c(Br)c2)c1
InChIKey: VHLZWVIVWWHFHR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human A375 cells assessed as supression of IFN-gamma induced L-kynurenine release using L-tryptophan as substrate after 48 hrs by HPLC-UV-VIS analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 329.2, ALogP 4.52, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): COc1ccc(-c2[nH]cnc2-c2ccccc2OC)cc1O
InChIKey: CTXNJIMKXOEACG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human A375 cells assessed as supression of IFN-gamma induced L-kynurenine release using L-tryptophan as substrate after 48 hrs by HPLC-UV-VIS analysis
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 296.33, ALogP 3.47, HBA 4, HBD 2, PSA 67.37, QED 0.77
Compound (SMILES): COc1ccc(-c2[nH]cnc2-c2ccccc2C)cc1O
InChIKey: NEUPWURWNBEDQE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human A375 cells assessed as supression of IFN-gamma induced L-kynurenine release using L-tryptophan as substrate after 48 hrs by HPLC-UV-VIS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.33, ALogP 3.77, HBA 3, HBD 2, PSA 58.14, QED 0.77
Compound (SMILES): FC(F)(F)Oc1ccc(-c2[nH]cnc2-c2ccsc2)cc1
InChIKey: DPLPLYAQZXKRCX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human A375 cells assessed as supression of IFN-gamma induced L-kynurenine release using L-tryptophan as substrate after 48 hrs by HPLC-UV-VIS analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 310.3, ALogP 4.7, HBA 3, HBD 1, PSA 37.91, QED 0.76
Compound (SMILES): Oc1ccc(Br)cc1-c1cncn1CCNc1cccc2ccccc12
InChIKey: AKEXBYDGTNYFSB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human A375 cells assessed as supression of IFN-gamma induced L-kynurenine release using L-tryptophan as substrate after 48 hrs by HPLC-UV-VIS analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 408.3, ALogP 5.28, HBA 4, HBD 2, PSA 50.08, QED 0.47
Compound (SMILES): COc1ccc(-c2cncn2CCNc2cccc3ccccc23)c2ccccc12
InChIKey: XCNYJYOAYQGVKH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human A375 cells assessed as supression of IFN-gamma induced L-kynurenine release using L-tryptophan as substrate after 48 hrs by HPLC-UV-VIS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 393.49, ALogP 5.98, HBA 4, HBD 1, PSA 39.08, QED 0.39
Compound (SMILES): c1ccc(Oc2ccc(-c3cncn3CCNc3cccc4ccccc34)cc2)cc1
InChIKey: ABLYKPQNTWYFSM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human A375 cells assessed as supression of IFN-gamma induced L-kynurenine release using L-tryptophan as substrate after 48 hrs by HPLC-UV-VIS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.5, ALogP 6.61, HBA 4, HBD 1, PSA 39.08, QED 0.33
Compound (SMILES): Brc1ccc(Oc2ccc(-c3cncn3CCNc3cccc4ccccc34)cc2)cc1
InChIKey: CESAHFOLAIODNF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human A375 cells assessed as supression of IFN-gamma induced L-kynurenine release using L-tryptophan as substrate after 48 hrs by HPLC-UV-VIS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.4, ALogP 7.37, HBA 4, HBD 1, PSA 39.08, QED 0.26
Compound (SMILES): Oc1ccc(F)c(-c2cncn2CCNc2cccc3ccccc23)c1F
InChIKey: BRURZZJETBMRGV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human A375 cells assessed as supression of IFN-gamma induced L-kynurenine release using L-tryptophan as substrate after 48 hrs by HPLC-UV-VIS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.38, ALogP 4.8, HBA 4, HBD 2, PSA 50.08, QED 0.53
Compound (SMILES): Oc1c(Br)cc(Br)cc1-c1cncn1CCNc1cccc2ccccc12
InChIKey: STNCHWKNGZNMHE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human A375 cells assessed as supression of IFN-gamma induced L-kynurenine release using L-tryptophan as substrate after 48 hrs by HPLC-UV-VIS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.2, ALogP 6.05, HBA 4, HBD 2, PSA 50.08, QED 0.36
Compound (SMILES): Oc1ccc(-c2cncn2CCNc2cccc3ccccc23)c(Cl)c1
InChIKey: GMBCONQQQMPMOJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human A375 cells assessed as supression of IFN-gamma induced L-kynurenine release using L-tryptophan as substrate after 48 hrs by HPLC-UV-VIS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.85, ALogP 5.17, HBA 4, HBD 2, PSA 50.08, QED 0.51
Compound (SMILES): COc1ccc(O)c(-c2cncn2C2CC2)c1
InChIKey: HZBDRDBPQHGBCU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human A375 cells assessed as supression of IFN-gamma induced L-kynurenine release using L-tryptophan as substrate after 48 hrs by HPLC-UV-VIS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 230.27, ALogP 2.6, HBA 4, HBD 1, PSA 47.28, QED 0.88
Compound (SMILES): CC(=O)NCCn1cncc1-c1ccc(Oc2ccccc2)cc1
InChIKey: ZBENQRBDLDJNMV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human A375 cells assessed as supression of IFN-gamma induced L-kynurenine release using L-tryptophan as substrate after 48 hrs by HPLC-UV-VIS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.38, ALogP 3.48, HBA 4, HBD 1, PSA 56.15, QED 0.76
Compound (SMILES): CCCn1cncc1-c1cc(OC)ccc1O
InChIKey: NRFUJUWYZVXOGH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human A375 cells assessed as supression of IFN-gamma induced L-kynurenine release using L-tryptophan as substrate after 48 hrs by HPLC-UV-VIS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 232.28, ALogP 2.67, HBA 4, HBD 1, PSA 47.28, QED 0.88
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIKey: IGAPVWITXJPENZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of wild type human ERG channel expressed in Xenopus laevis oocytes assessed as use dependent suppression of K+ current at 1 Hz equilibrated for 5 mins by two-electrode voltage clamp method
Measurement: IC50 = 47100 nM (pChEMBL 4.329999923706055)
Descriptors: MW 610.8, ALogP 6.85, HBA 5, HBD 1, PSA 53.01, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)O
InChIKey: XSLXHSYIVPGEER-KZVJFYERSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Displacement of Cy5-GluN2B from N-terminal His-tagged full length human PSD-95alpha PDZ2 domain (155 to 249 residues) without exon 4b expressed in Escherichia coli BL21(DE3)pLysS by fluorescence polarization assay
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 289.33, ALogP -1.58, HBA 5, HBD 5, PSA 141.75, QED 0.38
Compound (SMILES): Nc1cccc(-c2ccc3c(c2)CC(=O)NC3=O)c1
InChIKey: IGJQOXBBEOJESQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in DT40 cells (TDP2-knockout) using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 252.27, ALogP 1.75, HBA 3, HBD 2, PSA 72.19, QED 0.6
Compound (SMILES): Nc1ccc(-c2ccc3c(c2)CC(=O)NC3=O)cc1
InChIKey: LENUFRFLPAMCFH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in DT40 cells (TDP2-knockout) using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 252.27, ALogP 1.75, HBA 3, HBD 2, PSA 72.19, QED 0.6
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc3c(c2)CC(=O)NC3=O)c1
InChIKey: JVLUHBQMVOIPRN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in DT40 cells (TDP2-knockout) using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.37, ALogP 1.54, HBA 4, HBD 2, PSA 92.34, QED 0.84
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccc3c(c2)CC(=O)NC3=O)cc1
InChIKey: LYTVLCJNYHXLKA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in DT40 cells (TDP2-knockout) using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 330.37, ALogP 1.54, HBA 4, HBD 2, PSA 92.34, QED 0.84
Compound (SMILES): O=C1Cc2cc(-c3cccc(C(=O)O)c3)ccc2C(=O)N1
InChIKey: MBRXHHZXVICGKJ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 281.27, ALogP 1.86, HBA 3, HBD 2, PSA 83.47, QED 0.82
Compound (SMILES): CC(=O)c1cccc(-c2ccc3c(c2)CC(=O)NC3=O)c1
InChIKey: SNVNIHDCYLBJRZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 279.3, ALogP 2.37, HBA 3, HBD 1, PSA 63.24, QED 0.68
Compound (SMILES): O=C1Cc2cc(-c3cccc(Cl)c3)ccc2C(=O)N1
InChIKey: PXNCMGYZAXATGG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 271.7, ALogP 2.82, HBA 2, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): O=C1Cc2ccc(-c3cccc(Cl)c3)cc2C(=O)N1
InChIKey: UPJMSNNSKZRBNH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 271.7, ALogP 2.82, HBA 2, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): O=C1Cc2cc(-c3ccc(Cl)cc3)ccc2C(=O)N1
InChIKey: BEGONPMARCFCSU-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 271.7, ALogP 2.82, HBA 2, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): O=C1Cc2cc(-c3cccc(Br)c3)ccc2C(=O)N1
InChIKey: WEYJREJYDHHJKZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 316.15, ALogP 2.93, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CC(=O)NC3=O)cc1F
InChIKey: RCFOUCINYCWWOS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 285.27, ALogP 2.31, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): O=C1Cc2cc(-c3ccc(F)c(Cl)c3)ccc2C(=O)N1
InChIKey: ZVJFFHZHRUENNP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 289.69, ALogP 2.96, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): O=C1Cc2cc(-c3ccc(F)cc3F)ccc2C(=O)N1
InChIKey: IIKIVAPUPGBHSI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 273.24, ALogP 2.44, HBA 2, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): O=C1Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2C(=O)N1
InChIKey: JOXPXJPIHMJUBD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 305.25, ALogP 3.18, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): O=C1Cc2cc(-c3nc4ccccc4s3)ccc2C(=O)N1
InChIKey: RVXITHBREQEZAH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 294.33, ALogP 2.78, HBA 4, HBD 1, PSA 59.06, QED 0.7
Compound (SMILES): CNc1nc2nc3c1[nH]c(=O)n3Cc1cccc(c1)OCCOCCO2
InChIKey: OJHLJXROBUJUPQ-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Binding affinity to recombinant His-tagged MTH1 isoform p18 (M1 to V156 residues) (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 357.37, ALogP 1, HBA 8, HBD 2, PSA 103.29, QED 0.67
Compound (SMILES): CNC(=O)c1cnc2cc(OC)c(OC)cc2c1Nc1ccccc1
InChIKey: KLTXCAGJAJFJJW-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by PPiLight detection reagent based luminescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 337.38, ALogP 3.36, HBA 5, HBD 2, PSA 72.48, QED 0.75
Compound (SMILES): CCc1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)noc1-c1ccccn1
InChIKey: CRTFNLYUCMUSJG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgamma binding incubated for 45 mins by liquid scintillation counting method
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 431.45, ALogP 3.53, HBA 8, HBD 1, PSA 118.38, QED 0.47
Compound (SMILES): CCCc1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)noc1-c1ccccn1
InChIKey: QAENAMLACJRJGI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgamma binding incubated for 45 mins by liquid scintillation counting method
Measurement: EC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 445.48, ALogP 3.92, HBA 8, HBD 1, PSA 118.38, QED 0.43
Compound (SMILES): CC(C)c1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)noc1-c1ccccn1
InChIKey: ULFGUFFMEYNCKQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgamma binding incubated for 45 mins by liquid scintillation counting method
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 445.48, ALogP 4.09, HBA 8, HBD 1, PSA 118.38, QED 0.45
Compound (SMILES): CCCc1c(-c2ccccn2)noc1-c1nc(-c2ccc(CN3CC(C(=O)O)C3)cc2)no1
InChIKey: SLRXSFQHNXRKQK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgamma binding incubated for 45 mins by liquid scintillation counting method
Measurement: EC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 445.48, ALogP 3.92, HBA 8, HBD 1, PSA 118.38, QED 0.43
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3noc(-c4onc(-c5ccccn5)c4C(F)(F)F)n3)cc2)C1
InChIKey: UISONOSIQKJKKZ-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 471.4, ALogP 3.99, HBA 8, HBD 1, PSA 118.38, QED 0.45
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2)C1
InChIKey: RRPYZEWVBYBTJC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgamma binding incubated for 45 mins by liquid scintillation counting method
Measurement: EC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 470.41, ALogP 4.59, HBA 7, HBD 1, PSA 105.49, QED 0.44
Compound (SMILES): O=C(CCCc1csc(/C=C/c2ccccc2)n1)NO
InChIKey: HJPIJALRLZVGMS-MDZDMXLPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Fluor de Lys-SIRT1 as substrate incubated for 15 mins by fluorescence assay
Measurement: IC50 = 13805 nM (pChEMBL 4.860000133514404)
Descriptors: MW 288.37, ALogP 3.14, HBA 4, HBD 2, PSA 62.22, QED 0.63
Compound (SMILES): Cn1c(N2CCS(=O)(=O)CC2)cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc1=O
InChIKey: FLCSHCSBIFPQJJ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF as substrate measured for 10 mins by plate reader analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 579.93, ALogP 4.34, HBA 8, HBD 0, PSA 90.73, QED 0.4
Compound (SMILES): O=c1c(Cc2ccncc2)coc2ccccc12
InChIKey: CKGJGNLNAFKOLX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate for 6 hrs by HPTLC analysis
Measurement: IC50 = 88.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 237.26, ALogP 2.78, HBA 3, HBD 0, PSA 43.1, QED 0.69
Compound (SMILES): COc1ccc2c(=O)c(Cc3ccncc3)coc2c1
InChIKey: TZFNSNYHPAPRBT-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate for 6 hrs by HPTLC analysis
Measurement: IC50 = 612.3 nM (pChEMBL 6.210000038146973)
Descriptors: MW 267.28, ALogP 2.79, HBA 4, HBD 0, PSA 52.33, QED 0.73
Compound (SMILES): O=c1c(Cc2ccncc2)coc2cc(F)ccc12
InChIKey: OCBNOJQCXPPEOP-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate for 6 hrs by HPTLC analysis
Measurement: IC50 = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 255.25, ALogP 2.92, HBA 3, HBD 0, PSA 43.1, QED 0.71
Compound (SMILES): O=c1cc(Cc2ccncc2)oc2ccccc12
InChIKey: MMRWEOIBRCKBDK-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate for 6 hrs by HPTLC analysis
Measurement: IC50 = 222.5 nM (pChEMBL 6.650000095367432)
Descriptors: MW 237.26, ALogP 2.78, HBA 3, HBD 0, PSA 43.1, QED 0.69
Compound (SMILES): COc1ccc2c(=O)cc(Cc3ccncc3)oc2c1
InChIKey: FXOYDDAWDCXMJL-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate for 6 hrs by HPTLC analysis
Measurement: IC50 = 3598.4 nM (pChEMBL 5.440000057220459)
Descriptors: MW 267.28, ALogP 2.79, HBA 4, HBD 0, PSA 52.33, QED 0.73
Compound (SMILES): O=c1cc(Cc2ccncc2)oc2cc(F)ccc12
InChIKey: BAYJSUFIUXAGBB-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate for 30 mins by HPTLC analysis
Measurement: IC50 = 643.2 nM (pChEMBL 6.190000057220459)
Descriptors: MW 255.25, ALogP 2.92, HBA 3, HBD 0, PSA 43.1, QED 0.71
Compound (SMILES): O=c1c(Cn2ccnc2)coc2ccccc12
InChIKey: ZIXRXPUFLIGPTM-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate for 30 mins by HPTLC analysis
Measurement: IC50 = 521.5 nM (pChEMBL 6.28000020980835)
Descriptors: MW 226.24, ALogP 2.04, HBA 4, HBD 0, PSA 48.03, QED 0.67
Compound (SMILES): COc1ccc2c(=O)c(Cn3ccnc3)coc2c1
InChIKey: ZDCWVUORJCJNGQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate for 30 mins by HPTLC analysis
Measurement: IC50 = 767.9 nM (pChEMBL 6.119999885559082)
Descriptors: MW 256.26, ALogP 2.05, HBA 5, HBD 0, PSA 57.26, QED 0.72
Compound (SMILES): O=c1c(Cn2ccnc2)coc2cc(F)ccc12
InChIKey: CQMWKVLJUZWXNK-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate for 30 mins by HPTLC analysis
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 244.22, ALogP 2.18, HBA 4, HBD 0, PSA 48.03, QED 0.69
Compound (SMILES): O=c1cc(Cn2ccnc2)oc2ccccc12
InChIKey: PYYAMCXYNZXUHX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate for 30 mins by HPTLC analysis
Measurement: IC50 = 499.5 nM (pChEMBL 6.300000190734863)
Descriptors: MW 226.24, ALogP 2.04, HBA 4, HBD 0, PSA 48.03, QED 0.67
Compound (SMILES): COc1ccc2c(=O)cc(Cn3ccnc3)oc2c1
InChIKey: AFYIVBZLHCYIPP-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate for 30 mins by HPTLC analysis
Measurement: IC50 = 2268.4 nM (pChEMBL 5.639999866485596)
Descriptors: MW 256.26, ALogP 2.05, HBA 5, HBD 0, PSA 57.26, QED 0.72
Compound (SMILES): O=c1cc(Cn2ccnc2)oc2cc(F)ccc12
InChIKey: FOMAYSUTUHONIX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate for 30 mins by HPTLC analysis
Measurement: IC50 = 619.8 nM (pChEMBL 6.210000038146973)
Descriptors: MW 244.22, ALogP 2.18, HBA 4, HBD 0, PSA 48.03, QED 0.69
Compound (SMILES): O=c1c(Cc2c[nH]cn2)coc2ccccc12
InChIKey: WOBGJBMBDUMJOB-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate for 30 mins by HPTLC analysis
Measurement: IC50 = 121.2 nM (pChEMBL 6.920000076293945)
Descriptors: MW 226.24, ALogP 2.11, HBA 3, HBD 1, PSA 58.89, QED 0.73
Compound (SMILES): COc1ccc2c(=O)c(Cc3c[nH]cn3)coc2c1
InChIKey: INEMNHDNMHFZNK-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate for 30 mins by HPTLC analysis
Measurement: IC50 = 1066.1 nM (pChEMBL 5.96999979019165)
Descriptors: MW 256.26, ALogP 2.12, HBA 4, HBD 1, PSA 68.12, QED 0.78
Compound (SMILES): O=c1c(Cc2c[nH]cn2)coc2cc(F)ccc12
InChIKey: RAMDGMPXIREKEE-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate for 30 mins by HPTLC analysis
Measurement: IC50 = 94.9 nM (pChEMBL 7.019999980926514)
Descriptors: MW 244.22, ALogP 2.25, HBA 3, HBD 1, PSA 58.89, QED 0.75
Compound (SMILES): O=c1c(Cc2cccnc2)coc2ccccc12
InChIKey: LCKLKXBPLGAYBN-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate for 30 mins by HPTLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.26, ALogP 2.78, HBA 3, HBD 0, PSA 43.1, QED 0.69
Compound (SMILES): COc1ccc2c(=O)c(Cc3cccnc3)coc2c1
InChIKey: REPSNXJVRDVPOD-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate for 30 mins by HPTLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.28, ALogP 2.79, HBA 4, HBD 0, PSA 52.33, QED 0.73
Compound (SMILES): O=c1c(Cc2cccnc2)coc2cc(F)ccc12
InChIKey: JNZPPYXHZNFQRY-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate for 30 mins by HPTLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.25, ALogP 2.92, HBA 3, HBD 0, PSA 43.1, QED 0.71
Compound (SMILES): O=c1cc(Cc2cccnc2)oc2ccccc12
InChIKey: ZOJRPINUUBMRNJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate for 30 mins by HPTLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.26, ALogP 2.78, HBA 3, HBD 0, PSA 43.1, QED 0.69
Compound (SMILES): COc1ccc2c(=O)cc(Cc3cccnc3)oc2c1
InChIKey: PDDFVUAMNUBBPB-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate for 30 mins by HPTLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.28, ALogP 2.79, HBA 4, HBD 0, PSA 52.33, QED 0.73
Compound (SMILES): O=c1cc(Cc2cccnc2)oc2cc(F)ccc12
InChIKey: BGVQGOIDTQODPE-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate for 30 mins by HPTLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.25, ALogP 2.92, HBA 3, HBD 0, PSA 43.1, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)OCc2ccc(C(CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1
InChIKey: OURRXQUGYQRVML-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: ROCK-I(h) In Vitro Inhibition Activity-Method A: Table 2: ROCK-I(h) kinase assays were conducted using the KinaseProfiler service of Eurofins Pharma Discovery Services UK Limited. ROCK-I(h) was incubated with the test compound in assay buffer containing 8 mM MOPS pH 7.0 (VWR cat #441644J) 0.2 mM EDTA (Sigma cat #E5134), 30 μM KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK (Pepceuticals), 10 mM magnesium acetate (Merck Millipore cat #105819) and [γ-33P-ATP] (Perkin Elmer cat #NEG602K). Test compound in 100% DMSO (Calbiochem cat #317275) was spotted into a 96-well assay plate prior using a Mosquito X1 (TTP Labtech) prior to addition of the reaction mix. The reaction was initiated by the addition of the Mg/ATP mix using a Matrix Wellmate. After incubation for 40 minutes at room temperature, the reaction was stopped by the addition of a 3% phosphoric acid solution (Fisher Scientific cat #O/0500/PB17) using a Matrix Wellmate. An aliquot of the reaction was then spotted onto a filtermat and washed in phosphoric acid followed by a rinse in methanol prior to drying and scintillation counting in a Trilux Wallac Microbeta detector (Perkin Elmer). Results were expressed in relation to controls containing DMSO only in place of test compound. Where applicable, IC50 curve analysis was performed using XLFit version 5.3 (ID Business Solutions). Sigmoidal dose-response (variable slope) curves are fitted using non-linear regression analysis.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 453.54, ALogP 4.89, HBA 5, HBD 2, PSA 94.31, QED 0.39
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)NCCC(N)=O)C2CCCCC2)cc(OC)c1OC
InChIKey: UBZCOQWLHVFMKK-CVDCTZTESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 FK1 domain incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 49200 nM (pChEMBL 4.309999942779541)
Descriptors: MW 489.61, ALogP 2.75, HBA 6, HBD 2, PSA 120.19, QED 0.52
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)NCCCC(N)=O)C2CCCCC2)cc(OC)c1OC
InChIKey: VMGIQKADEYUEBT-RDPSFJRHSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 FK1 domain incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 503.64, ALogP 3.14, HBA 6, HBD 2, PSA 120.19, QED 0.45
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)NCCCCC(N)=O)C2CCCCC2)cc(OC)c1OC
InChIKey: FXDIEHIZWSAYCP-OFVILXPXSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 FK1 domain incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 517.67, ALogP 3.53, HBA 6, HBD 2, PSA 120.19, QED 0.41
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@@H](C)C(N)=O)C2CCCCC2)cc(OC)c1OC
InChIKey: BSEGFSPXHHVCOJ-BPXKWBHBSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 FK1 domain incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 489.61, ALogP 2.75, HBA 6, HBD 2, PSA 120.19, QED 0.55
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@H](C)C(N)=O)C2CCCCC2)cc(OC)c1OC
InChIKey: BSEGFSPXHHVCOJ-WVBUVRCRSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 FK1 domain incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 71100 nM (pChEMBL 4.150000095367432)
Descriptors: MW 489.61, ALogP 2.75, HBA 6, HBD 2, PSA 120.19, QED 0.55
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@H](c1cc(OC)c(OC)c(OC)c1)C1CCCCC1)C(N)=O
InChIKey: ZEVYEBCZGIJGQO-JTAQYXEDSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 FK1 domain incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 51900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 503.64, ALogP 3.14, HBA 6, HBD 2, PSA 120.19, QED 0.51
Compound (SMILES): CC[C@@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@H](c1cc(OC)c(OC)c(OC)c1)C1CCCCC1)C(N)=O
InChIKey: ZEVYEBCZGIJGQO-QTEQDKRBSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 FK1 domain incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 503.64, ALogP 3.14, HBA 6, HBD 2, PSA 120.19, QED 0.51
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)NC(C)(C)C(N)=O)C2CCCCC2)cc(OC)c1OC
InChIKey: DJTXXQVEZYPYCB-UGKGYDQZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 FK1 domain incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 503.64, ALogP 3.14, HBA 6, HBD 2, PSA 120.19, QED 0.53
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)NC(C)(C)CC(N)=O)C2CCCCC2)cc(OC)c1OC
InChIKey: VRNYQANWIDCMDW-RDPSFJRHSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 FK1 domain incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 517.67, ALogP 3.53, HBA 6, HBD 2, PSA 120.19, QED 0.49
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@H](C(N)=O)C(C)C)C2CCCCC2)cc(OC)c1OC
InChIKey: WBLIBULBXNVHFE-OYDLWJJNSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 FK1 domain incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 517.67, ALogP 3.38, HBA 6, HBD 2, PSA 120.19, QED 0.49
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@@H](C(N)=O)C(C)C)C2CCCCC2)cc(OC)c1OC
InChIKey: WBLIBULBXNVHFE-NKKJXINNSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 FK1 domain incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 517.67, ALogP 3.38, HBA 6, HBD 2, PSA 120.19, QED 0.49
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@@H](CC(C)C)C(N)=O)C2CCCCC2)cc(OC)c1OC
InChIKey: KKXGCVYAEQHUNP-HWBMXIPRSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 FK1 domain incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 531.69, ALogP 3.77, HBA 6, HBD 2, PSA 120.19, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@H](c1cc(OC)c(OC)c(OC)c1)C1CCCCC1)C(N)=O
InChIKey: MQJCJJKOAZAQMY-YMLRZMTOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 FK1 domain incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 531.69, ALogP 3.77, HBA 6, HBD 2, PSA 120.19, QED 0.45
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@H](c1cc(OC)c(OC)c(OC)c1)C1CCCCC1)C(N)=O
InChIKey: MQJCJJKOAZAQMY-UQRMEHQUSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 FK1 domain incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 531.69, ALogP 3.77, HBA 6, HBD 2, PSA 120.19, QED 0.45
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@H](C(N)=O)C2CCCCC2)C2CCCCC2)cc(OC)c1OC
InChIKey: WYZQZRVWQRIRHO-YGPDHOBYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 FK1 domain incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 557.73, ALogP 4.31, HBA 6, HBD 2, PSA 120.19, QED 0.44
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@H](C(N)=O)c2ccccc2)C2CCCCC2)cc(OC)c1OC
InChIKey: SPRXTYFWDQLLPE-YGPDHOBYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 FK1 domain incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 551.68, ALogP 4.1, HBA 6, HBD 2, PSA 120.19, QED 0.46
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@@H](C(N)=O)c2ccccc2)C2CCCCC2)cc(OC)c1OC
InChIKey: SPRXTYFWDQLLPE-MSLLRLGPSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 FK1 domain incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 551.68, ALogP 4.1, HBA 6, HBD 2, PSA 120.19, QED 0.46
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C2CCCCC2)cc(OC)c1OC
InChIKey: RXKDABGAESUDSF-VBOOUTDYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 FK1 domain incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 565.71, ALogP 3.97, HBA 6, HBD 2, PSA 120.19, QED 0.43
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(N)=O)C2CCCCC2)cc(OC)c1OC
InChIKey: RXKDABGAESUDSF-QQNWGBJXSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 FK1 domain incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 565.71, ALogP 3.97, HBA 6, HBD 2, PSA 120.19, QED 0.43
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@@H](CC2CCCCC2)C(N)=O)C2CCCCC2)cc(OC)c1OC
InChIKey: XJGJXXMEKVHENE-VBOOUTDYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 FK1 domain incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 571.76, ALogP 4.7, HBA 6, HBD 2, PSA 120.19, QED 0.4
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@@H](CCc2ccccc2)C(N)=O)C2CCCCC2)cc(OC)c1OC
InChIKey: TZIZHQADIZWZCG-ZEZDXWPOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 FK1 domain incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 579.74, ALogP 4.36, HBA 6, HBD 2, PSA 120.19, QED 0.39
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@@H](CCC2CCCCC2)C(N)=O)C2CCCCC2)cc(OC)c1OC
InChIKey: NDIUVXYTVLFIKP-ZEZDXWPOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 FK1 domain incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 585.79, ALogP 5.09, HBA 6, HBD 2, PSA 120.19, QED 0.35
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@H](CO)C(N)=O)C2CCCCC2)cc(OC)c1OC
InChIKey: DPDIRVJMYOIZCI-DXIQSLLYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 FK1 domain incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 46900 nM (pChEMBL 4.329999923706055)
Descriptors: MW 505.61, ALogP 1.72, HBA 7, HBD 3, PSA 140.42, QED 0.44
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@H](CCO)C(N)=O)C2CCCCC2)cc(OC)c1OC
InChIKey: XFBVMTUPVXNDFC-QTEQDKRBSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 FK1 domain incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 519.64, ALogP 2.11, HBA 7, HBD 3, PSA 140.42, QED 0.41
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@H](Cc2cnc[nH]2)C(N)=O)C2CCCCC2)cc(OC)c1OC
InChIKey: WDKLUIJPVYKSGL-SLSDLSHTSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 FK1 domain incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 555.68, ALogP 2.69, HBA 7, HBD 3, PSA 148.87, QED 0.39