lovingscience/chembl-v37-raw-activities huggingface dataset:
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: 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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 576.83, ALogP 5.93, 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(C(F)(F)F)cc1
InChIKey: JMLZANPUPVANFX-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 = 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(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: PXQFOMCFQUXMBP-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 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 534.4, ALogP 6.04, HBA 4, HBD 2, PSA 102.83, QED 0.31
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: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 469.48, ALogP 6, HBA 3, HBD 1, PSA 46.92, QED 0.34
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: Transrepression activity at glucocorticoid receptor in human A549 cells assessed as inhibition of IL1beta-stimulated NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 472.61, ALogP 6.42, HBA 3, HBD 2, PSA 58.95, QED 0.34
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: Transrepression activity at glucocorticoid receptor in human A549 cells assessed as inhibition of IL1beta-stimulated NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 519.56, ALogP 5.8, HBA 4, HBD 1, PSA 63.99, QED 0.3
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: Transrepression activity at glucocorticoid receptor in human A549 cells assessed as inhibition of IL1beta-stimulated NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 = 6.85 nM (pChEMBL 8.15999984741211)
Descriptors: MW 483.51, ALogP 6.39, HBA 3, HBD 1, PSA 46.92, QED 0.31
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: Transrepression of glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
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: Transrepression of glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
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: Binding affinity to glucocorticoid receptor-LBD (unknown origin) by fluorescence polarization assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
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: Transactivation of GR-LBD expressed in human HeLa cells co-expressing GAL4-DBD by luciferase reporter gene assay
Measurement: EC50 = 613 nM (pChEMBL 6.210000038146973)
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) assessed as branch migration activity
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 383.33, ALogP 4.4, HBA 5, HBD 2, PSA 79.8, QED 0.66
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CCN(C)CC1
InChIKey: SOSWXMRNLZWISK-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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 exon 19 deletion activating mutant phosphorylation in human PC9 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 483.58, ALogP 4.25, HBA 7, HBD 3, PSA 98.41, QED 0.34
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 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 477.96, ALogP 4.25, HBA 8, HBD 2, PSA 96.68, QED 0.37
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: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at muscarinic M1 receptor (unknown origin) expressed in HEK293T cells assessed as inhibition of UNC1679 calcium mobilization
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
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: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: 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 = 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 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 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: Scm-like with four MBT domains protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHJ3
Assay: Antagonist activity at SFMBT1 (unknown origin) assessed as inhibition of SFMBT1/biotinylated H3K9Me1 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: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Binding affinity to L3MBTL1 (unknown origin) by isothermal titration calorimetric assay
Measurement: Kd = 68000 nM (pChEMBL 4.170000076293945)
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: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Binding affinity to L3MBTL3 (unknown origin) by isothermal titration calorimetric assay
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin) using histone H1 as substrate after 10 mins in presence of [gamma-32P]-ATP
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin) using histone H1 as substrate after 10 mins in presence of [gamma-32P]-ATP
Measurement: IC50 = 1356 nM (pChEMBL 5.869999885559082)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin) using histone H1 as substrate after 10 mins in presence of [gamma-32P]-ATP
Measurement: IC50 = 1178 nM (pChEMBL 5.929999828338623)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin) using histone H1 as substrate after 10 mins in presence of [gamma-32P]-ATP
Measurement: IC50 = 1093 nM (pChEMBL 5.960000038146973)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin) using histone H1 as substrate after 10 mins in presence of [gamma-32P]-ATP
Measurement: IC50 = 1502 nM (pChEMBL 5.820000171661377)
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: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.69, ALogP 3.58, HBA 4, HBD 0, PSA 47.1, QED 0.65
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCC3)CC2)cc1)N1CCC(N2CCC2)CC1
InChIKey: UAZNMBLSWRXTOZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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(C3CCCN3)CC2)cc1)N1CCC(C2CCCN2)CC1
InChIKey: HTEPOQOWHCXEIX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.62, ALogP 2.9, HBA 4, HBD 2, PSA 64.68, QED 0.76
Compound (SMILES): CN1CCCC1C1CCN(C(=O)c2ccc(C(=O)N3CCC(C4CCCN4C)CC3)cc2)CC1
InChIKey: QXLVRTXUBXODOO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.67, ALogP 3.58, HBA 4, HBD 0, PSA 47.1, QED 0.68
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCCC3)CC2)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: HOUMUCTZMMLNTR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.67, ALogP 3.87, HBA 4, HBD 0, PSA 47.1, QED 0.68
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(C(=O)N3CCC(N(C)C)CC3)cc2)CC1
InChIKey: PYZMHDRTHUISPZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.54, ALogP 2.02, HBA 4, HBD 0, PSA 47.1, QED 0.79
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)nc1)N1CCC(N2CCCC2)CC1
InChIKey: WSDUTOYHLVENGI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.6, ALogP 2.48, HBA 5, HBD 0, PSA 59.99, QED 0.72
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Br)c1)N1CCC(N2CCCC2)CC1
InChIKey: NONWCDXEYNQQEC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.51, ALogP 3.85, HBA 4, HBD 0, PSA 47.1, QED 0.61
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c([N+](=O)[O-])c1)N1CCC(N2CCCC2)CC1
InChIKey: CBIKBQZFFZTRHZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.61, ALogP 3, HBA 6, HBD 0, PSA 90.24, QED 0.47
Compound (SMILES): Nc1cc(C(=O)N2CCC(N3CCCC3)CC2)ccc1C(=O)N1CCC(N2CCCC2)CC1
InChIKey: KTJRRGSBWCVPRP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.63, ALogP 2.67, HBA 5, HBD 1, PSA 73.12, QED 0.71
Compound (SMILES): O=C(c1ccccc1C(=O)N1CCC(N2CCCC2)CC1)N1CCC(N2CCCC2)CC1
InChIKey: ISABJSIQAAPABZ-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 438.62, ALogP 3.09, HBA 4, HBD 0, PSA 47.1, QED 0.72
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(C(=O)N2CCC(N3CCCC3)CC2)c1)N1CCC(N2CCCC2)CC1
InChIKey: OBTXWVRLLMDZSD-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 618.87, ALogP 3.79, HBA 6, HBD 0, PSA 70.65, QED 0.48
Compound (SMILES): O=C(c1ccc(S(=O)(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: MQRCIGKVFFUBDE-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 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 474.67, ALogP 2.64, HBA 5, HBD 0, PSA 64.17, QED 0.66
Compound (SMILES): O=C(c1ccc(N2CCC(N3CCCC3)CC2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: QVFQGWUDJLAMFR-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 410.61, ALogP 3.45, HBA 4, HBD 0, PSA 30.03, QED 0.76
Compound (SMILES): O=C(c1ccc(CN2CCC(N3CCCC3)CC2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: LDRBWBBFEDKOAF-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 424.63, ALogP 3.45, HBA 4, HBD 0, PSA 30.03, QED 0.72
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: YEDGTWCJNTXURV-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 452.64, ALogP 3.48, HBA 4, HBD 0, PSA 47.1, QED 0.7
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCC(N2CCCCCC2)CC1
InChIKey: WZJZTPNAPQQIOB-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 466.67, ALogP 3.87, HBA 4, HBD 0, PSA 47.1, QED 0.68
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCOCC3)CC2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: RPPFMIBFVHTWMX-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 454.62, ALogP 2.32, HBA 5, HBD 0, PSA 56.33, QED 0.7
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCC(C2CCCCC2)CC1
InChIKey: ZVUXBUCOYMGOPB-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 451.66, ALogP 4.82, HBA 3, HBD 0, PSA 43.86, QED 0.66
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)CC1
InChIKey: YGOZJLJJKHNOBJ-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 412.58, ALogP 2.55, HBA 4, HBD 0, PSA 47.1, QED 0.76
Compound (SMILES): C[N+]1(C2CCN(C(=O)c3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)CC2)CCCC1
InChIKey: KORFLEZCHHHWRG-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 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 453.65, ALogP 3.23, HBA 3, HBD 0, PSA 43.86, QED 0.66
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCC(C2CCCN2)CC1
InChIKey: MRJXKLSRXVQNLQ-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 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 438.62, ALogP 2.99, HBA 4, HBD 1, PSA 55.89, QED 0.79
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCC(C2CCNCC2)CC1
InChIKey: HBENUOUZAKVLTQ-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 452.64, ALogP 3.24, HBA 4, HBD 1, PSA 55.89, QED 0.76
Compound (SMILES): O=C(c1ccc(C(=O)N2CCN(C3CCCC3)CC2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: NZTCAQVBEQXBEV-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 438.62, ALogP 3.09, HBA 4, HBD 0, PSA 47.1, QED 0.72
Compound (SMILES): CN1CCC(N2CCN(C(=O)c3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)CC2)CC1
InChIKey: TYNRILSGOVJYPH-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 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 467.66, ALogP 2.24, HBA 5, HBD 0, PSA 50.34, QED 0.68
Compound (SMILES): CC(C1CCN(C(=O)c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)CC1)N1CCN(C)CC1
InChIKey: FXWBIHHMEPMHME-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 495.71, ALogP 2.88, HBA 5, HBD 0, PSA 50.34, QED 0.63
Compound (SMILES): O=C(c1ccc(C(=O)N2CC3CCC(C2)C3N2CCCC2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: ZSXORKUYHHTRMO-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 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 464.65, ALogP 3.33, HBA 4, HBD 0, PSA 47.1, QED 0.69
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCCC(N2CCCC2)CC1
InChIKey: HJRRVFVKTJZBCD-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 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 452.64, ALogP 3.48, HBA 4, HBD 0, PSA 47.1, QED 0.7
Compound (SMILES): O=C(c1cccc(C(=O)N2CCC(N3CCCC3)CC2)c1)N1CCC(N2CCCC2)CC1
InChIKey: UGRLOOWORYVTGW-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 438.62, ALogP 3.09, HBA 4, HBD 0, PSA 47.1, QED 0.72
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: HIWUTKCNKODAMJ-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 438.62, ALogP 3.09, HBA 4, HBD 0, PSA 47.1, QED 0.72
Compound (SMILES): CN1CCc2nc(COc3ccccc3)sc2C1=O
InChIKey: AOOAPFRKSGWOER-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Positive allosteric modulation of human mGlu3 receptor expressed in HEK293 cells by fluorescent Ca2+ assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.35, ALogP 2.35, HBA 4, HBD 0, PSA 42.43, QED 0.86
Compound (SMILES): O=C1CCCc2nc(C#Cc3ccccc3)sc21
InChIKey: SZGKTGVROKLYCT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 253.33, ALogP 3.06, HBA 3, HBD 0, PSA 29.96, QED 0.68
Compound (SMILES): CC(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: ZWTCGJWGJMGWIM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activation by luciferase reporter gene assay
Measurement: EC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 457.53, ALogP 5.42, HBA 6, HBD 1, PSA 72.7, QED 0.37
Compound (SMILES): CC(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: ZWTCGJWGJMGWIM-KESSSICBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 457.53, ALogP 5.42, HBA 6, HBD 1, PSA 72.7, QED 0.37
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: XFFATDFCPKLQRT-QHCPKHFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activation by luciferase reporter gene assay
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 471.56, ALogP 5.81, HBA 6, HBD 1, PSA 72.7, QED 0.34
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5ncccn5)ccc42)C3)cc1
InChIKey: UHUCZYJVWVZKAH-AREMUKBSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]Ghrelin from human GHS-R1a expressed in HEK293 cells after 8 hrs by SPA method
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 468.6, ALogP 4.31, HBA 5, HBD 0, PSA 58.56, QED 0.56
Compound (SMILES): CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2
InChIKey: VFOKSTCIRGDTBR-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: In Vitro Receptor Binding : The compounds were gradient diluted with DMSO in 3-fold using liquid work station POD starting at a concentration of 10 mmol/L and 10 points were diluted (2nd column to 11th column, and each point was duplicated). At 12th column, 1 μL of 5 mg/mL positive compound R848 was added as positive control; and at 1st column, 1 μL of DMSO was added as negative control. Each well contained 1 μL of DMSO.2. The cells in culture flask were collected and the cell density was diluted to 250,000 cells/mL.3. 200 μL (50,000 cells/well) of cell suspension was added into prepared compound plate and the final concentration of DMSO in each well was 0.5%.4. The culture plates containing cells and the compounds were incubated in CO2 incubator for 24 h at 37° C., 5% CO2.5. After 24 h incubation, 20 μL of supernatant was removed from each well to a 96-well transparent assay plate. To each well of the assay plate was added 180 μL of Quanti-Blue reagent and the plate was incubated in an incubator at 37° C., 5% CO2 for 1 h.6. After 1 h, the content of alkaline phosphatase in 20 μL of supernatant was determined using Microplate Reader OD650.
Measurement: EC50 = 7867 nM (pChEMBL 5.099999904632568)
Descriptors: MW 410.52, ALogP 2.79, HBA 7, HBD 2, PSA 96.61, QED 0.65
Compound (SMILES): CCCCCCCCCC(=O)N(O)CCC(=O)O
InChIKey: BVKPKFOSMPFIBN-UHFFFAOYSA-N
Target: Histone lysine demethylase PHF8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPP1
Assay: Inhibition of KDM7B (unknown origin) using H3K4me3K9me2 and 2-oxoglutarate as substrate after 1 hr by matrix-assisted laser desorption ionization time of flight mass spectrometry
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 259.35, ALogP 2.82, HBA 3, HBD 2, PSA 77.84, QED 0.34
Compound (SMILES): O=C(O)CCN(O)C(=O)CCCCCCCCC1CC1
InChIKey: NEHSERYKENINRH-UHFFFAOYSA-N
Target: Histone lysine demethylase PHF8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPP1
Assay: Inhibition of KDM7B (unknown origin) using H3K4me3K9me2 and 2-oxoglutarate as substrate after 1 hr by matrix-assisted laser desorption ionization time of flight mass spectrometry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 285.38, ALogP 3.21, HBA 3, HBD 2, PSA 77.84, QED 0.33
Compound (SMILES): O=C(O)CCN(O)C(=O)CCCCCCCCc1ccccc1
InChIKey: OSZACJJEDFRFON-UHFFFAOYSA-N
Target: Histone lysine demethylase PHF8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPP1
Assay: Inhibition of KDM7B (unknown origin) using H3K4me3K9me2 and 2-oxoglutarate as substrate after 1 hr by matrix-assisted laser desorption ionization time of flight mass spectrometry
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 321.42, ALogP 3.65, HBA 3, HBD 2, PSA 77.84, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)cc1
InChIKey: BZYJAFXEUBCXBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 10 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 5121 nM (pChEMBL 5.289999961853027)
Descriptors: MW 645.95, ALogP 4.22, HBA 4, HBD 1, PSA 97.54, QED 0.31
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: JFUBTJMMAHQVJI-DIOULYMOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Bos taurus
UniProt: A5D7B7
Assay: Inhibition of bovine serum FAP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.34, ALogP 1.86, HBA 4, HBD 2, PSA 67.17, QED 0.89
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3cnc4c(N)ncnc43)cc2)cc1
InChIKey: INQBVHWEOAKYED-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.56, ALogP 4.83, HBA 8, HBD 3, PSA 128.57, QED 0.34
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3cnc(C)c3)cc2)cc1
InChIKey: HEQHRPBZBOEOFA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.54, ALogP 5.62, HBA 5, HBD 2, PSA 76.77, QED 0.44
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3ccnc3)cc2)cc1
InChIKey: UFUDJJBHRBMKDD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.51, ALogP 5.31, HBA 5, HBD 2, PSA 76.77, QED 0.48
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3cnnc3)cc2)cc1
InChIKey: QWBIFVYQZVMANV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 4.7, HBA 6, HBD 2, PSA 89.66, QED 0.51
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3nnc(S)n3C)cc2)cc1
InChIKey: LCGWKKYPAXXXPK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.6, ALogP 5.21, HBA 7, HBD 3, PSA 89.66, QED 0.36
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3cnc(Cl)c3Cl)cc2)cc1
InChIKey: FJBJLLWDMQHEBQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.4, ALogP 6.61, HBA 5, HBD 2, PSA 76.77, QED 0.34
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3cncc3C)cc2)cc1
InChIKey: JSUVAYVYZLLXNX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.54, ALogP 5.62, HBA 5, HBD 2, PSA 76.77, QED 0.44
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3csnn3)cc2)cc1
InChIKey: IRSCZNCGMYWXAY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.55, ALogP 5.64, HBA 6, HBD 2, PSA 84.73, QED 0.44
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3nnnc3C)cc2)cc1
InChIKey: LLLIYKLRWQOPGZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.52, ALogP 4.41, HBA 7, HBD 2, PSA 102.55, QED 0.5
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3cnco3)cc2)cc1
InChIKey: FSWRFMXJBKPOTE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 5.78, HBA 5, HBD 2, PSA 84.98, QED 0.44
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3cnnn3)cc2)cc1
InChIKey: QGUGSIVNZPWVQH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.49, ALogP 4.1, HBA 7, HBD 2, PSA 102.55, QED 0.52
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3nncn3C)cc2)cc1
InChIKey: HDCHOQUOIZCTAU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.53, ALogP 4.92, HBA 6, HBD 2, PSA 89.66, QED 0.48
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3cccnc3)cc2)cc1
InChIKey: JMQOIKOCLOMDPW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.54, ALogP 6.18, HBA 4, HBD 2, PSA 71.84, QED 0.41
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(N)nc3)cc2)cc1
InChIKey: LRUCJVKBTVPLFN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.55, ALogP 5.77, HBA 5, HBD 3, PSA 97.86, QED 0.38
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccncc3)cc2)cc1
InChIKey: FDJZQQFTZNUNEI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.54, ALogP 6.18, HBA 4, HBD 2, PSA 71.84, QED 0.41
Compound (SMILES): COc1cc(OC)nc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc2)n1
InChIKey: KUBYYBWHXPIUIM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.58, ALogP 5.6, HBA 7, HBD 2, PSA 103.19, QED 0.37
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc2)cn1
InChIKey: SXSHRCRPTWSWQT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.56, ALogP 6.19, HBA 5, HBD 2, PSA 81.07, QED 0.38
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(OCc4ccccc4)nc3)cc2)cc1
InChIKey: OCMTUPKQSOGIPJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.66, ALogP 7.76, HBA 5, HBD 2, PSA 81.07, QED 0.22
Compound (SMILES): Oc1cc2c(cc1O)C1Cc3cccc(O)c3CN1CC2
InChIKey: SJCUJBCYBXGZOY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to D3 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 283.33, ALogP 2.46, HBA 4, HBD 3, PSA 63.93, QED 0.65
Compound (SMILES): Cl.O=C(Cc1ccc(OC2CCNCC2)cc1OCCF)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: HFIBXPRICKKJTF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to human muscarinic M4 receptor by competitive binding assay
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 509.62, ALogP 3.68, HBA 5, HBD 1, PSA 71.11, QED 0.59
Compound (SMILES): COc1cc(C)c(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O
InChIKey: LRJIEZPKWFBSEJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) expressed in Escherichia coli using [gamma-33P]ATP after 30 mins
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 513.5, ALogP 5.47, HBA 9, HBD 3, PSA 123, QED 0.27
Compound (SMILES): CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(N[C@H]2CC[C@H](C(=O)N3CCC(O)CC3)CC2)n1
InChIKey: NXWXUDHOUKWAQU-MEMLXQNLSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Binding affinity to PRKR (unknown origin)
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 555.7, ALogP 3.19, HBA 9, HBD 2, PSA 126.65, QED 0.39
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3nnc4ccccc43)n2)CC1
InChIKey: JSQNZBQJTQNCFK-JOCQHMNTSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 assessed as inhibition of GST-tagged ATF2 (19 to 96) phosphorylation incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 387.47, ALogP 1.48, HBA 8, HBD 2, PSA 114.69, QED 0.68
Compound (SMILES): CCc1nc2c(Cc3ccc(C(=O)NO)cc3)cccc2c(=O)n1CCc1ccccc1
InChIKey: HPCPCLJRBNRLLW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 427.5, ALogP 3.91, HBA 5, HBD 2, PSA 84.22, QED 0.35