lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1ccc2c(=O)n(CCc3ccccc3)cnc2c1)NO
InChIKey: VAAWIYIVFTYJRI-VQHVLOKHSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human recombinant HDAC11 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 335.36, ALogP 2.16, HBA 5, HBD 2, PSA 84.22, QED 0.43
Compound (SMILES): CCc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCc1ccccc1
InChIKey: AULBTEVAVDTQLP-PKNBQFBNSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human recombinant HDAC11 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 363.42, ALogP 2.72, HBA 5, HBD 2, PSA 84.22, QED 0.4
Compound (SMILES): CCc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCCc1ccccc1
InChIKey: OSGSDDYIACXJCX-ACCUITESSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 expressed in baculovirus/sf9 cells using RHKAcKAc as substrate
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 377.44, ALogP 3.11, HBA 5, HBD 2, PSA 84.22, QED 0.38
Compound (SMILES): CCc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCc1ccc(OC)cc1
InChIKey: DWWXXRKGLLUOGK-YRNVUSSQSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 expressed in baculovirus/sf9 cells using RHKAcKAc as substrate
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 393.44, ALogP 2.73, HBA 6, HBD 2, PSA 93.45, QED 0.37
Compound (SMILES): CCc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCc1ccc(F)cc1
InChIKey: HKISHKJJYBCZQL-UXBLZVDNSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 expressed in baculovirus/sf9 cells using RHKAcKAc as substrate
Measurement: IC50 = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 381.41, ALogP 2.86, HBA 5, HBD 2, PSA 84.22, QED 0.39
Compound (SMILES): CCc1nc2cc(/C=C/C(=O)NO)c(F)cc2c(=O)n1CCc1ccccc1
InChIKey: RGKDACUEVSPDNA-CMDGGOBGSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 expressed in baculovirus/sf9 cells using RHKAcKAc as substrate
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 381.41, ALogP 2.86, HBA 5, HBD 2, PSA 84.22, QED 0.39
Compound (SMILES): CCc1nc2cc(F)c(/C=C/C(=O)NO)cc2c(=O)n1CCc1ccccc1
InChIKey: NAMOJMZBPJZNOD-CMDGGOBGSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 expressed in baculovirus/sf9 cells using RHKAcKAc as substrate
Measurement: IC50 = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 381.41, ALogP 2.86, HBA 5, HBD 2, PSA 84.22, QED 0.39
Compound (SMILES): CCc1nc2cc(Cl)c(/C=C/C(=O)NO)cc2c(=O)n1CCc1ccccc1
InChIKey: DRLAOVNZDDOIAG-CMDGGOBGSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 expressed in baculovirus/sf9 cells using RHKAcKAc as substrate
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 397.86, ALogP 3.37, HBA 5, HBD 2, PSA 84.22, QED 0.38
Compound (SMILES): CCc1nc2ccc(Cc3ccc(C(=O)NO)cc3)cc2c(=O)n1CCc1ccccc1
InChIKey: VLBQAJZSHGGUBQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 expressed in baculovirus/sf9 cells using RHKAcKAc as substrate
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 427.5, ALogP 3.91, HBA 5, HBD 2, PSA 84.22, QED 0.35
Compound (SMILES): CCc1nc2cc(Cc3ccc(C(=O)NO)cc3)ccc2c(=O)n1CCc1ccccc1
InChIKey: LQAXATZNWUNYBS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 expressed in baculovirus/sf9 cells using RHKAcKAc as substrate
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 427.5, ALogP 3.91, HBA 5, HBD 2, PSA 84.22, QED 0.35
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3cccc(Cl)c3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: HXYWYEIVQXYQMP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 534.4, ALogP 6.04, HBA 4, HBD 2, PSA 102.83, QED 0.31
Compound (SMILES): Cc1cccc(-c2c(C3=NN(C(=O)CCC(=O)O)C(c4ccc(Cl)cc4)C3)c(=O)[nH]c3ccccc23)c1
InChIKey: IXXFFDFADBJDMH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 513.98, ALogP 5.7, HBA 4, HBD 2, PSA 102.83, QED 0.34
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3cccc(C(F)(F)F)c3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: KKVYNTBAANIGJU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 567.95, ALogP 6.41, HBA 4, HBD 2, PSA 102.83, QED 0.28
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(Cl)c(F)c3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: NQUYDUPBPNGCMU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 552.39, ALogP 6.18, HBA 4, HBD 2, PSA 102.83, QED 0.3
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(F)c(Cl)c3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: UVQOTZGAWDPWLJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 552.39, ALogP 6.18, HBA 4, HBD 2, PSA 102.83, QED 0.3
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(Cl)c(Cl)c3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: ZNHDWKVKKNMZAJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 568.84, ALogP 6.7, HBA 4, HBD 2, PSA 102.83, QED 0.27
Compound (SMILES): C#CCNCC(O)COc1ccc(-c2ccccc2)cc1
InChIKey: OJTAUEDXRDZJQP-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) expressed in Sf9 cells using H3K4(me2) as substrate preincubated for 30 mins prior to substrate addition measured after 90 mins by horseradish peroxidase assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 281.36, ALogP 2.32, HBA 3, HBD 2, PSA 41.49, QED 0.6
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(F)c(F)c3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: YFVINFKRLLLEJX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 535.93, ALogP 5.67, HBA 4, HBD 2, PSA 102.83, QED 0.33
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3cc(F)cc(F)c3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: PPQVEABICSAGNP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 535.93, ALogP 5.67, HBA 4, HBD 2, PSA 102.83, QED 0.33
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3cc(Cl)cc(Cl)c3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: GUTCFCHIXFDARD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 568.84, ALogP 6.7, HBA 4, HBD 2, PSA 102.83, QED 0.27
Compound (SMILES): O=C(O)/C=C\C(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc(Br)cc1
InChIKey: YZCGJYOVAJDRRN-SEYXRHQNSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 576.83, ALogP 5.93, HBA 4, HBD 2, PSA 102.83, QED 0.29
Compound (SMILES): O=C(O)CCCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc(Br)cc1
InChIKey: TUDQVMNYCDUOED-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 592.88, ALogP 6.54, HBA 4, HBD 2, PSA 102.83, QED 0.25
Compound (SMILES): O=C(O)/C=C/C(=O)N1N=C(c2c(-c3ccc(Br)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: ZQRQLCVEOGQBJA-BUHFOSPRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of kappa-type opioid receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 576.83, ALogP 5.93, HBA 4, HBD 2, PSA 102.83, QED 0.29
Compound (SMILES): O=C(O)/C=C\C(=O)N1N=C(c2c(-c3ccc(Br)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: ZQRQLCVEOGQBJA-YPKPFQOOSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 576.83, ALogP 5.93, HBA 4, HBD 2, PSA 102.83, QED 0.29
Compound (SMILES): O=C(O)CCCC(=O)N1N=C(c2c(-c3ccc(Br)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: KMJLKDVCOPFOAS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 592.88, ALogP 6.54, HBA 4, HBD 2, PSA 102.83, QED 0.25
Compound (SMILES): O=C(O)CCCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc([N+](=O)[O-])cc1
InChIKey: PPMYIELVJFYZKP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 558.98, ALogP 5.69, HBA 6, HBD 2, PSA 145.97, QED 0.21
Compound (SMILES): O=C(O)CCCC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: FIZNNLVOEMTONA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 548.43, ALogP 6.43, HBA 4, HBD 2, PSA 102.83, QED 0.28
Compound (SMILES): NC(=O)CCC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: PWJXGUPGRGXAMY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 533.42, ALogP 5.45, HBA 4, HBD 2, PSA 108.62, QED 0.34
Compound (SMILES): O=C(O)CCCN1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: OZPRBKHEJARIRN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 520.42, ALogP 6.52, HBA 4, HBD 2, PSA 85.76, QED 0.29
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)C[C@H]1c1ccc(Cl)cc1
InChIKey: PXQFOMCFQUXMBP-QHCPKHFHSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 534.4, ALogP 6.04, HBA 4, HBD 2, PSA 102.83, QED 0.31
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)C[C@@H]1c1ccc(Cl)cc1
InChIKey: PXQFOMCFQUXMBP-HSZRJFAPSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 534.4, ALogP 6.04, HBA 4, HBD 2, PSA 102.83, QED 0.31
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc(F)cc1
InChIKey: WLUZUGLVCOSTIO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 517.94, ALogP 5.53, HBA 4, HBD 2, PSA 102.83, QED 0.35
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: MDRXWWXBOZYQCX-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of biotinylated BRC4 peptide binding to His-tagged human RAD51 expressed in Escherichia coli Rosetta(DE3) pLysS cells assessed as BRC4-RAD51 protein -protein interaction by competitive ELISA
Measurement: EC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 534.4, ALogP 6.04, HBA 4, HBD 2, PSA 102.83, QED 0.31
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc(Br)cc1
InChIKey: XMGDSIFIWYIZOF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 578.85, ALogP 6.15, HBA 4, HBD 2, PSA 102.83, QED 0.29
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc([N+](=O)[O-])cc1
InChIKey: KKQNHQAOBYZHFT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 544.95, ALogP 5.3, HBA 6, HBD 2, PSA 145.97, QED 0.24
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc(C(F)(F)F)cc1
InChIKey: JMLZANPUPVANFX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 567.95, ALogP 6.41, HBA 4, HBD 2, PSA 102.83, QED 0.28
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc2c(c1)OCO2
InChIKey: VZNUOYMSWJHJRI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 543.96, ALogP 5.12, HBA 6, HBD 2, PSA 121.29, QED 0.35
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(Br)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Br)cc1
InChIKey: SOPHVPQRNMCHGC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 623.3, ALogP 6.26, HBA 4, HBD 2, PSA 102.83, QED 0.26
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(Br)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: PCWORGSTILHPDB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 578.85, ALogP 6.15, HBA 4, HBD 2, PSA 102.83, QED 0.29
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(Br)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(F)cc1
InChIKey: GYEBBZMDOQJNMV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 562.4, ALogP 5.64, HBA 4, HBD 2, PSA 102.83, QED 0.32
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(Br)cc3)c3ccccc3[nH]c2=O)CC1c1ccccc1
InChIKey: KCLGHAMKAKRLDS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00959
Assay: Negative allosteric modulation of recombinant rat GluN2A receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 544.41, ALogP 5.5, HBA 4, HBD 2, PSA 102.83, QED 0.33
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Br)cc1
InChIKey: TUNYNMJFFGEYIX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 578.85, ALogP 6.15, HBA 4, HBD 2, PSA 102.83, QED 0.29
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: PXQFOMCFQUXMBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of 5HT6 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 534.4, ALogP 6.04, HBA 4, HBD 2, PSA 102.83, QED 0.31
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(F)cc1
InChIKey: XEYPUMDHGXHSIM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 517.94, ALogP 5.53, HBA 4, HBD 2, PSA 102.83, QED 0.35
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)CC1c1ccccc1
InChIKey: WVSSRUDJYABJLP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00959
Assay: Negative allosteric modulation of recombinant rat GluN2A receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 499.95, ALogP 5.39, HBA 4, HBD 2, PSA 102.83, QED 0.37
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(F)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: IHNSNZJIQWYGDN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00959
Assay: Negative allosteric modulation of recombinant rat GluN2A receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 517.94, ALogP 5.53, HBA 4, HBD 2, PSA 102.83, QED 0.35
Compound (SMILES): Cc1ccc(-c2c(C3=NN(C(=O)CCC(=O)O)C(c4ccc(Cl)cc4)C3)c(=O)[nH]c3ccccc23)cc1
InChIKey: GELUCZZKUJDMCD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 513.98, ALogP 5.7, HBA 4, HBD 2, PSA 102.83, QED 0.34
Compound (SMILES): COc1ccc(-c2c(C3=NN(C(=O)CCC(=O)O)C(c4ccc(Cl)cc4)C3)c(=O)[nH]c3ccccc23)cc1
InChIKey: QNLIRFLPSBBJCO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 529.98, ALogP 5.4, HBA 5, HBD 2, PSA 112.06, QED 0.33
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(C(F)(F)F)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: NTMPGUAYNNAYJT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 567.95, ALogP 6.41, HBA 4, HBD 2, PSA 102.83, QED 0.28
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3cccc(F)c3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: PVSYJLKAUCTDNY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 517.94, ALogP 5.53, HBA 4, HBD 2, PSA 102.83, QED 0.35
Compound (SMILES): CC(CNC(=O)CC(F)(F)F)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: ONJOAXGRGNHUGJ-HHPDBAQJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-stimulated AP1 response element by luciferase reporter gene assay
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 469.48, ALogP 6, HBA 3, HBD 1, PSA 46.92, QED 0.34
Compound (SMILES): CC(C)(CNC(=O)NCC(F)(F)F)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: SVUARSPDJVTMAQ-DEOSSOPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-stimulated AP1 response element by luciferase reporter gene assay
Measurement: EC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 498.52, ALogP 6.18, HBA 3, HBD 2, PSA 58.95, QED 0.3
Compound (SMILES): CC(C)C[C@@H](c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(C)(C)CNC(=O)NCC(F)(F)F
InChIKey: GIGNGRYYNUYZAE-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-stimulated AP1 response element by luciferase reporter gene assay
Measurement: EC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 478.53, ALogP 6.18, HBA 3, HBD 2, PSA 58.95, QED 0.38
Compound (SMILES): CC(C)(C)NC(=O)NCC(C)(C)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: SNVFHXONMCDHFX-SANMLTNESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor (unknown origin) by fluorescence assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 472.61, ALogP 6.42, HBA 3, HBD 2, PSA 58.95, QED 0.34
Compound (SMILES): CC(C)C[C@@H](c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(C)(C)CNC(=O)NC(C)(C)C
InChIKey: USDRMZNMCWLDGV-QHCPKHFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-stimulated AP1 response element by luciferase reporter gene assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 452.62, ALogP 6.42, HBA 3, HBD 2, PSA 58.95, QED 0.43
Compound (SMILES): CC(C)(CNS(C)(=O)=O)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: IRCRODKZEYCYNF-DEOSSOPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-stimulated AP1 response element by luciferase reporter gene assay
Measurement: EC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 451.57, ALogP 4.87, HBA 4, HBD 1, PSA 63.99, QED 0.44
Compound (SMILES): CCS(=O)(=O)NCC(C)(C)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: SCLCCJKVHBVHAT-VWLOTQADSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-stimulated AP1 response element by luciferase reporter gene assay
Measurement: EC50 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 465.59, ALogP 5.26, HBA 4, HBD 1, PSA 63.99, QED 0.39
Compound (SMILES): CCCS(=O)(=O)NCC(C)(C)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: BNCWWKYKWMRIDX-SANMLTNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-stimulated AP1 response element by luciferase reporter gene assay
Measurement: EC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 479.62, ALogP 5.65, HBA 4, HBD 1, PSA 63.99, QED 0.34
Compound (SMILES): CC(C)(CNS(=O)(=O)C1CC1)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: TYDDSABKYBFQNP-SANMLTNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-stimulated AP1 response element by luciferase reporter gene assay
Measurement: EC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 477.61, ALogP 5.4, HBA 4, HBD 1, PSA 63.99, QED 0.37
Compound (SMILES): CC(C)(CNS(=O)(=O)CC(F)(F)F)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: AWBMTFDCCHSMQU-DEOSSOPVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor (unknown origin) by fluorescence assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 519.56, ALogP 5.8, HBA 4, HBD 1, PSA 63.99, QED 0.3
Compound (SMILES): CC(CNS(=O)(=O)CC(F)(F)F)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: IEXDCWRFIVVYQY-UCSBTNPJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-stimulated AP1 response element by luciferase reporter gene assay
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 505.54, ALogP 5.41, HBA 4, HBD 1, PSA 63.99, QED 0.33
Compound (SMILES): CC(CNS(C)(=O)=O)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: JWWHDSCWSHFYDM-UCSBTNPJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-stimulated AP1 response element by luciferase reporter gene assay
Measurement: EC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 437.54, ALogP 4.48, HBA 4, HBD 1, PSA 63.99, QED 0.46
Compound (SMILES): CCS(=O)(=O)NCC(C)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: JGVQGSRFINOHGY-LYIYLXCWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-stimulated AP1 response element by luciferase reporter gene assay
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 451.57, ALogP 4.87, HBA 4, HBD 1, PSA 63.99, QED 0.42
Compound (SMILES): CC(=O)NCC(C)(C)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: RTWXMWUXMPERDK-VWLOTQADSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 415.51, ALogP 5.46, HBA 3, HBD 1, PSA 46.92, QED 0.45
Compound (SMILES): CC(C)(CNC(=O)C(F)(F)F)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: MWACARKHGVSGED-QHCPKHFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-stimulated AP1 response element by luciferase reporter gene assay
Measurement: EC50 = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 469.48, ALogP 6, HBA 3, HBD 1, PSA 46.92, QED 0.35
Compound (SMILES): CC(C)(CNC(=O)CC(F)(F)F)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: ZIKKLQCMCXRRTF-VWLOTQADSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor (unknown origin) by fluorescence assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 483.51, ALogP 6.39, HBA 3, HBD 1, PSA 46.92, QED 0.31
Compound (SMILES): CC(C)(C)C(=O)NCC(C)(C)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: PWNMMGUDIRLNBH-SANMLTNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-stimulated AP1 response element by luciferase reporter gene assay
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 457.59, ALogP 6.49, HBA 3, HBD 1, PSA 46.92, QED 0.36
Compound (SMILES): CC(C)(C)CC(=O)NCC(C)(C)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: DUGRLEBTQXZQTQ-NDEPHWFRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-stimulated AP1 response element by luciferase reporter gene assay
Measurement: EC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 471.62, ALogP 6.88, HBA 3, HBD 1, PSA 46.92, QED 0.32
Compound (SMILES): CC(C)C[C@@H](c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(C)(C)CNC(=O)CC(F)(F)F
InChIKey: AQINTCRDTNJHQD-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-stimulated AP1 response element by luciferase reporter gene assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 463.52, ALogP 6.39, HBA 3, HBD 1, PSA 46.92, QED 0.39
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc2c(-c3ccc(F)cc3)ncn2c1
InChIKey: ZBGCAQUDICMIKZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation of GR-LBD expressed in human HeLa cells co-expressing GAL4-DBD by luciferase reporter gene assay
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 470.57, ALogP 6.39, HBA 5, HBD 1, PSA 59.29, QED 0.31
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(-c3ccc(F)cc3)ncn2c1
InChIKey: IXAXEADAFHYHSQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation of GR-LBD expressed in human HeLa cells co-expressing GAL4-DBD by luciferase reporter gene assay
Measurement: EC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 471.56, ALogP 5.79, HBA 6, HBD 1, PSA 72.18, QED 0.34
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccn2c(-c3ccccc3)ncc2c1
InChIKey: SIKSRCPHXDTHHB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation of GR-LBD expressed in human HeLa cells co-expressing GAL4-DBD by luciferase reporter gene assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 452.58, ALogP 6.25, HBA 5, HBD 1, PSA 59.29, QED 0.33
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccn2c(-c3ccccc3)ncc2c1
InChIKey: KGKFAHFHFYCFAE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression of glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay
Measurement: EC50 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 453.57, ALogP 5.65, HBA 6, HBD 1, PSA 72.18, QED 0.36
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc2c(-c3cccc(C#N)c3)ncn2c1
InChIKey: PURZKEBMOSRQBC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor-LBD (unknown origin) by fluorescence polarization assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 477.59, ALogP 6.13, HBA 6, HBD 1, PSA 83.08, QED 0.32
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(-c3cccc(C#N)c3)ncn2c1
InChIKey: AHBILQJMYIFOKN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor-LBD (unknown origin) by fluorescence polarization assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 478.58, ALogP 5.52, HBA 7, HBD 1, PSA 95.97, QED 0.35
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc2c(-c3ccc(C#N)cc3)ncn2c1
InChIKey: MEIHUCGFGMXGHM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor-LBD (unknown origin) by fluorescence polarization assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 477.59, ALogP 6.13, HBA 6, HBD 1, PSA 83.08, QED 0.32
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(-c3ccc(C#N)cc3)ncn2c1
InChIKey: AQWOBUNPESIEIX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor-LBD (unknown origin) by fluorescence polarization assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 478.58, ALogP 5.52, HBA 7, HBD 1, PSA 95.97, QED 0.35
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(-c3cccc(CO)c3)ncn2c1
InChIKey: WLKMHVZIDHRVCH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor-LBD (unknown origin) by fluorescence polarization assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 483.6, ALogP 5.14, HBA 7, HBD 2, PSA 92.41, QED 0.33
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc2c(-c3ccc(F)cc3F)ncn2c1
InChIKey: GTYXHAGJASYCHD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor-LBD (unknown origin) by fluorescence polarization assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 488.56, ALogP 6.53, HBA 5, HBD 1, PSA 59.29, QED 0.3
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(-c3ccc(F)cc3F)ncn2c1
InChIKey: ATBNSMDRGWOUCT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor-LBD (unknown origin) by fluorescence polarization assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 489.55, ALogP 5.93, HBA 6, HBD 1, PSA 72.18, QED 0.32
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc2c(-c3ccc(F)c(Cl)c3)ncn2c1
InChIKey: VCELWHFCXPYFQZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor-LBD (unknown origin) by fluorescence polarization assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 505.02, ALogP 7.05, HBA 5, HBD 1, PSA 59.29, QED 0.27
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(-c3ccc(F)c(Cl)c3)ncn2c1
InChIKey: MLFLJTCNQJZMTR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor-LBD (unknown origin) by fluorescence polarization assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 506.01, ALogP 6.44, HBA 6, HBD 1, PSA 72.18, QED 0.29
Compound (SMILES): N#Cc1cc(NC(=O)Nc2nnc(-c3ccncc3)s2)ccc1Br
InChIKey: KGCHNQOSIQKNPR-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: Inhibition of RECQ1 (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 401.25, ALogP 3.88, HBA 6, HBD 2, PSA 103.59, QED 0.69
Compound (SMILES): O=C(Nc1ccc(F)c(C(F)(F)F)c1)Nc1nnc(-c2ccncc2)s1
InChIKey: WMCOYUSJXXCHFH-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: Inhibition of RECQ1 (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 383.33, ALogP 4.4, HBA 5, HBD 2, PSA 79.8, QED 0.66
Compound (SMILES): N#Cc1cc(NC(=O)Nc2nnc(-c3ccncc3)s2)ccc1F
InChIKey: OOCHZXDFBWHESO-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: Inhibition of RECQ1 (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.34, ALogP 3.25, HBA 6, HBD 2, PSA 103.59, QED 0.76
Compound (SMILES): N#Cc1cc(NC(=O)Nc2nnc(-c3ccncc3)s2)ccc1-c1cn[nH]c1
InChIKey: PNYZVACPJDKKEE-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: Inhibition of RECQ1 (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.42, ALogP 3.51, HBA 7, HBD 3, PSA 132.27, QED 0.49
Compound (SMILES): Nc1nnc(-c2cccc(C(F)(F)F)c2)o1
InChIKey: SFKXKVUEXCFQLZ-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Binding affinity to Pseudomonas aeruginosa PA14 biotinylated His6SUMO-tagged PqsR expressed in Eschericia coli BL21 (lamda DE3) by isothermal titration calorimetry
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 229.16, ALogP 2.34, HBA 4, HBD 1, PSA 64.94, QED 0.81
Compound (SMILES): Nc1nc2[nH]cc(Cc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c2c(=O)[nH]1
InChIKey: NGUQGNWNDPTPDO-VIFPVBQESA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Binding affinity to human PCFT expressed in Chinese hamster R2/PCFT4 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.42, ALogP 0.53, HBA 7, HBD 6, PSA 191.26, QED 0.3
Compound (SMILES): Nc1nc2[nH]cc(Cc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
InChIKey: VDHBMZRBPMTLGE-LBPRGKRZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 413.39, ALogP 0.47, HBA 6, HBD 6, PSA 191.26, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CCN(C)CC1
InChIKey: SOSWXMRNLZWISK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 519.01, ALogP 4.07, HBA 9, HBD 2, PSA 99.92, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cnn4ccccc34)n2)c(OC)cc1N1CCN(C)CC1
InChIKey: DHWXPNDSNSKKOJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 484.56, ALogP 3.42, HBA 9, HBD 2, PSA 99.92, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c(OC)cc1N1CCN(C)CC1
InChIKey: QXHOCHWKUSXBGX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 518.02, ALogP 4.91, HBA 7, HBD 3, PSA 98.41, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c(OC)cc1N1CCN(C)CC1
InChIKey: ARSLABFLEJRETK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 483.58, ALogP 4.25, HBA 7, HBD 3, PSA 98.41, QED 0.34
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
InChIKey: VFZGFLQJVHZUBY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 476.97, ALogP 4.7, HBA 6, HBD 2, PSA 86.38, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1
InChIKey: YQNWGXWTMAOGAE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 389.85, ALogP 5.15, HBA 4, HBD 3, PSA 82.7, QED 0.41
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1
InChIKey: WIISKNAPHJLZGS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 419.87, ALogP 5.16, HBA 5, HBD 3, PSA 91.93, QED 0.38
Compound (SMILES): C=CC(=O)Nc1ccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)cc1
InChIKey: HIDQBJIUUMDHMC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 389.85, ALogP 5.15, HBA 4, HBD 3, PSA 82.7, QED 0.41
Compound (SMILES): C=CC(=O)N1CCc2cc(OC)c(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)cc21
InChIKey: FHGXREVAXMGQHY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 445.91, ALogP 5.11, HBA 5, HBD 2, PSA 83.14, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)CC#N)cc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
InChIKey: ONZWYLROLFHDPV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 432.87, ALogP 4.88, HBA 6, HBD 3, PSA 115.72, QED 0.4
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c1
InChIKey: ZHNZZAFDNOFVRY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 420.86, ALogP 4.32, HBA 7, HBD 2, PSA 93.44, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
InChIKey: FKMJNNGHKGZJFL-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 476.97, ALogP 5.09, HBA 6, HBD 3, PSA 95.17, QED 0.31
Compound (SMILES): COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: IZHDXWHHMHQBQI-SOFGYWHQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human PC9 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 477.96, ALogP 4.25, HBA 8, HBD 2, PSA 96.68, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1nccc(-c2cnn3ccccc23)n1
InChIKey: LCDZZELKQHAKCK-SOFGYWHQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 443.51, ALogP 3.6, HBA 8, HBD 2, PSA 96.68, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc(F)c(-c2cnn3ccccc23)n1
InChIKey: FKHFNUOLPRKNAT-SOFGYWHQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 461.5, ALogP 3.74, HBA 8, HBD 2, PSA 96.68, QED 0.39
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCc3cc(Br)ccc32)C1
InChIKey: AENKINKFHQNOIC-KYPFDINASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-CCL2 from human CCR2 receptor expressed in human U2OS cell membranes
Measurement: Ki = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 591.43, ALogP 7.57, HBA 2, HBD 2, PSA 41.13, QED 0.34