lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCc1ccc(F)cc1
InChIKey: HKISHKJJYBCZQL-UXBLZVDNSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 = 6880 nM (pChEMBL 5.159999847412109)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
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 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 = 20000 nM (pChEMBL 4.699999809265137)
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 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 = 24000 nM (pChEMBL 4.619999885559082)
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 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 = 28000 nM (pChEMBL 4.550000190734863)
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 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 = 12000 nM (pChEMBL 4.920000076293945)
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 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 = 19000 nM (pChEMBL 4.71999979019165)
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 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 = 7700 nM (pChEMBL 5.110000133514404)
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: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA (unknown origin) using kynuramine as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
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 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 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 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 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 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 = 5500 nM (pChEMBL 5.260000228881836)
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 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 = 74000 nM (pChEMBL 4.130000114440918)
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 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 = 78000 nM (pChEMBL 4.110000133514404)
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: 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 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 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 = 12000 nM (pChEMBL 4.920000076293945)
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 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 = 10000 nM (pChEMBL 5)
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(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: FIZNNLVOEMTONA-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 = 62000 nM (pChEMBL 4.210000038146973)
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 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 = 34000 nM (pChEMBL 4.46999979019165)
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 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 = 58000 nM (pChEMBL 4.239999771118164)
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 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 = 13000 nM (pChEMBL 4.889999866485596)
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 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 = 45000 nM (pChEMBL 4.349999904632568)
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: 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 = 16000 nM (pChEMBL 4.800000190734863)
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(Br)cc1
InChIKey: XMGDSIFIWYIZOF-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 = 16000 nM (pChEMBL 4.800000190734863)
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 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 = 91000 nM (pChEMBL 4.039999961853027)
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 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 = 80000 nM (pChEMBL 4.099999904632568)
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(Br)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Br)cc1
InChIKey: SOPHVPQRNMCHGC-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 = 13000 nM (pChEMBL 4.889999866485596)
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 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 = 10000 nM (pChEMBL 5)
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 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 = 34000 nM (pChEMBL 4.46999979019165)
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(Cl)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Br)cc1
InChIKey: TUNYNMJFFGEYIX-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 = 19000 nM (pChEMBL 4.71999979019165)
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: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
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 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 = 47000 nM (pChEMBL 4.329999923706055)
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(F)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: IHNSNZJIQWYGDN-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 = 57000 nM (pChEMBL 4.239999771118164)
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 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 = 33000 nM (pChEMBL 4.480000019073486)
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 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 = 62000 nM (pChEMBL 4.210000038146973)
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 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 = 29000 nM (pChEMBL 4.539999961853027)
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 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 = 46000 nM (pChEMBL 4.340000152587891)
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 = 52 nM (pChEMBL 7.28000020980835)
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: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence assay
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
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: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence assay
Measurement: Ki = 1.42 nM (pChEMBL 8.850000381469727)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor ligand binding domain (unknown origin) expressed in human Hela cells co-expressing GAL4 DNA binding domain assessed as NP-1-stimulated GRE activation by luciferase reporter gene assay
Measurement: EC50 = 429 nM (pChEMBL 6.369999885559082)
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: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
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: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence assay
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
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: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence assay
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
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: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence assay
Measurement: Ki = 1.51 nM (pChEMBL 8.819999694824219)
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: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence assay
Measurement: Ki = 1.15 nM (pChEMBL 8.9399995803833)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor ligand binding domain (unknown origin) expressed in human Hela cells co-expressing GAL4 DNA binding domain assessed as NP-1-stimulated GRE activation by luciferase reporter gene assay
Measurement: EC50 = 202 nM (pChEMBL 6.699999809265137)
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: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence assay
Measurement: Ki = 1.34 nM (pChEMBL 8.869999885559082)
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: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence assay
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
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: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence assay
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 451.57, ALogP 4.87, HBA 4, HBD 1, PSA 63.99, QED 0.42
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: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence assay
Measurement: Ki = 1.74 nM (pChEMBL 8.760000228881836)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor ligand binding domain (unknown origin) expressed in human Hela cells co-expressing GAL4 DNA binding domain assessed as NP-1-stimulated GRE activation by luciferase reporter gene assay
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
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: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
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: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
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 = 60 nM (pChEMBL 7.21999979019165)
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 = 118 nM (pChEMBL 6.929999828338623)
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: Transrepression of glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
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 = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 453.57, ALogP 5.65, HBA 6, HBD 1, PSA 72.18, QED 0.36
Compound (SMILES): O=C(Nc1ccc(F)c(C(F)(F)F)c1)Nc1nnc(-c2ccncc2)s1
InChIKey: WMCOYUSJXXCHFH-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of BLM helicase (unknown origin) binding to DNA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 383.33, ALogP 4.4, HBA 5, HBD 2, PSA 79.8, QED 0.66
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: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q27552
Assay: Inhibition of thymidylate synthase activity of Cryptosporidium hominis bifunctional dihydrofolate reductase-thymidylate synthase assessed as reduction in conversion of dUMP and CH2H4F to products dTMP and H2F
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 519.01, ALogP 4.07, HBA 9, HBD 2, PSA 99.92, QED 0.35
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 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 483.58, ALogP 4.25, HBA 7, HBD 3, PSA 98.41, QED 0.34
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 (unknown origin)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
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 (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 419.87, ALogP 5.16, HBA 5, HBD 3, PSA 91.93, QED 0.38
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 L858R/T790M double mutant phosphorylation in human NCI-H1975 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 477.96, ALogP 4.25, HBA 8, HBD 2, PSA 96.68, QED 0.37
Compound (SMILES): CCO[C@H]1CN(C2CCC(O)(c3ccc4c(c3)OCO4)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: MZEOSVPWMSEFPW-XYCDVDSTSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]INCB3344 from human CCR2 receptor expressed in human U2OS cell membranes assessed as association and dissociation of compound by competition association assay
Measurement: Kd = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 577.6, ALogP 3.2, HBA 7, HBD 3, PSA 109.36, QED 0.44
Compound (SMILES): O=C(c1c(F)c(F)c(C(=O)N2CCC(N3CCCC3)CC2)c(F)c1F)N1CCC(N2CCCC2)CC1
InChIKey: FXJZBQCICDTLDO-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) using H4K20me2 as substrate after 30 mins by LNCE-TR-FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 510.58, ALogP 3.64, HBA 4, HBD 0, PSA 47.1, QED 0.46
Compound (SMILES): Cc1cc(C(=O)N2CCC(N3CCCC3)CC2)c(C)cc1C(=O)N1CCC(N2CCCC2)CC1
InChIKey: GYLLVMCMBGNTPI-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) using H4K20me2 as substrate after 30 mins by LNCE-TR-FRET assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 466.67, ALogP 3.7, HBA 4, HBD 0, PSA 47.1, QED 0.68
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c2ccccc12)N1CCC(N2CCCC2)CC1
InChIKey: DHHJYZJPDYGXTE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) using H4K20me2 as substrate after 30 mins by LNCE-TR-FRET assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 488.68, ALogP 4.24, HBA 4, HBD 0, PSA 47.1, QED 0.65
Compound (SMILES): O=C(c1ccc2cc(C(=O)N3CCC(N4CCCC4)CC3)ccc2c1)N1CCC(N2CCCC2)CC1
InChIKey: PNOFHNWKTSYJQI-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) using H4K20me2 as substrate after 30 mins by LNCE-TR-FRET assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 488.68, ALogP 4.24, HBA 4, HBD 0, PSA 47.1, QED 0.65
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)o1)N1CCC(N2CCCC2)CC1
InChIKey: CWHSXVLZCSVPNR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) using H4K20me2 as substrate after 30 mins by LNCE-TR-FRET assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 428.58, ALogP 2.68, HBA 5, HBD 0, PSA 60.24, QED 0.74
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)s1)N1CCC(N2CCCC2)CC1
InChIKey: DXYZHMYQVXITLW-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) using H4K20me2 as substrate after 30 mins by LNCE-TR-FRET assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 444.65, ALogP 3.15, HBA 5, HBD 0, PSA 47.1, QED 0.72
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: PQOOIERVZAXHBP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) using H4K20me2 as substrate after 30 mins by LNCE-TR-FRET assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 529.73, ALogP 4.83, HBA 5, HBD 1, PSA 59.13, QED 0.58
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(NCc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: OVRNYUBVMFXXBA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) using H4K20me2 as substrate after 30 mins by LNCE-TR-FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 543.76, ALogP 4.7, HBA 5, HBD 1, PSA 59.13, QED 0.55
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Cc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: IQFNTVZARNOVIR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) using H4K20me2 as substrate after 30 mins by LNCE-TR-FRET assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 528.74, ALogP 4.68, HBA 4, HBD 0, PSA 47.1, QED 0.55
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Oc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: ZLXWPCBVLILWIW-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) using H4K20me2 as substrate after 30 mins by LNCE-TR-FRET assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 530.71, ALogP 4.88, HBA 5, HBD 0, PSA 56.33, QED 0.53
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(-c2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: MDMZPCZMVQJPHJ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) using H4K20me2 as substrate after 30 mins by LNCE-TR-FRET assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 514.71, ALogP 4.75, HBA 4, HBD 0, PSA 47.1, QED 0.58
Compound (SMILES): O=C(c1cccc(Br)c1)N1CCC(N2CCCC2)CC1
InChIKey: OWGLFIKZKQOYHZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Binding affinity to L3MBTL1 (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 337.26, ALogP 3.15, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C(c1cccc(Br)c1)N1CC2CCC(C1)C2N1CCCC1
InChIKey: YMTXFWXRZYKGBA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Antagonist activity at N-terminal His6-tagged L3MBTL1 (unknown origin) expressed in Escherichia coli BL21 Codon Plus RIL cells assessed as inhibition of L3MBTL1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 363.3, ALogP 3.4, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C(c1cccc(Br)c1)N1CCC(C2CCCN2)CC1
InChIKey: RPINHMYGNWFDJA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Antagonist activity at L3MBTL4 (unknown origin) assessed as inhibition of L3MBTL4/biotinylated H2AK36Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.26, ALogP 3.05, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CCN1Cc2ccc(NC(=O)c3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)cc2C1
InChIKey: WLYODYRGAADTOM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) using H4K20me2 as substrate after 30 mins by LNCE-TR-FRET assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 446.6, ALogP 3.97, HBA 4, HBD 1, PSA 55.89, QED 0.76
Compound (SMILES): CCN1Cc2ccc(NC(=O)c3ccc(C(=O)N4CC5CCC(C4)C5N4CCCC4)cc3)cc2C1
InChIKey: ZBQHGPSGVFGJFB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) using H4K20me2 as substrate after 30 mins by LNCE-TR-FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 472.63, ALogP 4.22, HBA 4, HBD 1, PSA 55.89, QED 0.71
Compound (SMILES): CCN1Cc2ccc(NC(=O)c3ccc(C(=O)N4CCC(C5CCCN5)CC4)cc3)cc2C1
InChIKey: OBWFOTDCVMCZMZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) using H4K20me2 as substrate after 30 mins by LNCE-TR-FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 446.6, ALogP 3.88, HBA 4, HBD 2, PSA 64.68, QED 0.73
Compound (SMILES): CCN1Cc2ccc(NC(=O)c3ccc(C(=O)N4CCC(C5CCCN5)CC4)cc3Nc3ccccc3)cc2C1
InChIKey: BKWGSIZDACKFHE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) using H4K20me2 as substrate after 30 mins by LNCE-TR-FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 537.71, ALogP 5.62, HBA 5, HBD 3, PSA 76.71, QED 0.36
Compound (SMILES): CCN1Cc2ccc(NC(=O)c3ccc(C(=O)N4CCC(C5CCCN5)CC4)c(Nc4ccccc4)c3)cc2C1
InChIKey: DRWIINODRIXUJU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) using H4K20me2 as substrate after 30 mins by LNCE-TR-FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 537.71, ALogP 5.62, HBA 5, HBD 3, PSA 76.71, QED 0.36
Compound (SMILES): COc1ccc(NC(=S)NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1
InChIKey: XYZIPKBTOPMPRH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) using histone H1 as substrate after 10 mins in presence of [gamma-32P]-ATP
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 442.54, ALogP 4.98, HBA 5, HBD 2, PSA 68.18, QED 0.43
Compound (SMILES): COc1ccc(NC(=S)NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1
InChIKey: BASWGBOBVOPWNF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) using histone H1 as substrate after 10 mins in presence of [gamma-32P]-ATP
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 462.96, ALogP 5.33, HBA 5, HBD 2, PSA 68.18, QED 0.39
Compound (SMILES): COc1ccc(NC(=S)NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIKey: OQEFZDKDXVHSRX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) using histone H1 as substrate after 10 mins in presence of [gamma-32P]-ATP
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 446.51, ALogP 4.81, HBA 5, HBD 2, PSA 68.18, QED 0.43
Compound (SMILES): COc1ccc(NC(=S)NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1
InChIKey: YECDMWPRVSKSOX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) using histone H1 as substrate after 10 mins in presence of [gamma-32P]-ATP
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 458.54, ALogP 4.68, HBA 6, HBD 2, PSA 77.41, QED 0.41
Compound (SMILES): COc1ccc(NC(=S)NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1
InChIKey: BEFVJTSMLGHNEY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) using histone H1 as substrate after 10 mins in presence of [gamma-32P]-ATP
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 428.52, ALogP 4.67, HBA 5, HBD 2, PSA 68.18, QED 0.45
Compound (SMILES): O=C(c1ccc(C(=O)N2CC(N3CCCC3)C2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: JAIDOADOAGVPHM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) using H4K20me2 as substrate after 30 mins by LNCE-TR-FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 410.56, ALogP 2.31, HBA 4, HBD 0, PSA 47.1, QED 0.76
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)C2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: WJQHQKIHBYLYIP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) using H4K20me2 as substrate after 30 mins by LNCE-TR-FRET assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 424.59, ALogP 2.7, HBA 4, HBD 0, PSA 47.1, QED 0.75
Compound (SMILES): O=C(NCCCN1CCCC1)c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1
InChIKey: SPLUBTFHLUTBEU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) using H4K20me2 as substrate after 30 mins by LNCE-TR-FRET assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 412.58, ALogP 2.6, HBA 4, HBD 1, PSA 55.89, QED 0.7
Compound (SMILES): O=C(c1ccc(C(=O)N2CC3(CCNC3)C2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: MKARHKYZRAPRFF-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) using H4K20me2 as substrate after 30 mins by LNCE-TR-FRET assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 396.54, ALogP 1.82, HBA 4, HBD 1, PSA 55.89, QED 0.85
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC3(CCNC3)C2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: NEPFACRPABARFH-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) using H4K20me2 as substrate after 30 mins by LNCE-TR-FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 410.56, ALogP 2.21, HBA 4, HBD 1, PSA 55.89, QED 0.83
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC3(CCNC3)CC2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: TUICSVNZJCNGID-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) using H4K20me2 as substrate after 30 mins by LNCE-TR-FRET assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 424.59, ALogP 2.6, HBA 4, HBD 1, PSA 55.89, QED 0.81
Compound (SMILES): O=C(c1ccc(C(=O)N2CC3CNCC3C2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: HPOLXXAPUZXKSU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) using H4K20me2 as substrate after 30 mins by LNCE-TR-FRET assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 396.54, ALogP 1.68, HBA 4, HBD 1, PSA 55.89, QED 0.84
Compound (SMILES): CN1CCN2CC(NC(=O)c3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)CC2C1
InChIKey: XJDDEFAOESHKGJ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) using H4K20me2 as substrate after 30 mins by LNCE-TR-FRET assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 439.6, ALogP 1.51, HBA 5, HBD 1, PSA 59.13, QED 0.77
Compound (SMILES): O=C(c1ccc(C(=O)N2CCCC(N3CCCC3)CC2)cc1)N1CCCC(N2CCCC2)CC1
InChIKey: CZDTWWIDKSJJCN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) using H4K20me2 as substrate after 30 mins by LNCE-TR-FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 466.67, ALogP 3.87, HBA 4, HBD 0, PSA 47.1, QED 0.68
Compound (SMILES): O=C(c1ccc(C(=O)N2CC3CCC(C2)C3N2CCCC2)cc1)N1CC2CCC(C1)C2N1CCCC1
InChIKey: ABHPHENAXTYOLN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) using H4K20me2 as substrate after 30 mins by LNCE-TR-FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 490.69, ALogP 3.58, HBA 4, HBD 0, PSA 47.1, QED 0.65