lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COCC(=O)NCCCOCCOCCOCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: AQJDAJIMJIJQME-RUPCYPOASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of 125I-NDP-MSH from mouse MC1R expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: IC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 962.12, ALogP -1.47, HBA 13, HBD 12, PSA 357.9, QED 0.01
Compound (SMILES): CC(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)NCC(=O)N1CCCC1C(=O)NCC(=O)N1CCCC1C(=O)NCC(=O)N1CCCC1C(=O)NCC(=O)N1CCCC1C(=O)NCC(=O)N1CCCC1C(=O)NCC(N)=O
InChIKey: YTZSQMFKINJFMG-ZIJIQSQMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human FLAG-tagged MC4R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 1610.8
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: BBSFNUWKFPLIJR-JDRZNSOUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of 125I-NDP-MSH from mouse MC3R expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: IC50 = 8430 nM (pChEMBL 5.070000171661377)
Descriptors: MW 1568.77
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: CDSFGYYJZFLWLX-HJJFOVLISA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of 125I-NDP-MSH from mouse MC1R expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: IC50 = 68.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1630.88
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KJUUQMJYKGOSKZ-VAMAGGONSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of 125I-NDP-MSH from mouse MC1R expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 1949.25
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(N)=O
InChIKey: RXENDXVKKZXQPW-CSYVQODNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of 125I-NDP-MSH from mouse MC1R expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: IC50 = 997 nM (pChEMBL 6)
Descriptors: MW 1054.22
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COCC(=O)NCCCOCCOCCOCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: CVDQYXOEEAGKLB-HPYHLGIWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of 125I-NDP-MSH from mouse MC1R expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 1012.18
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: JCKLYCFJKXMTIR-YQCXOBAMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of 125I-NDP-MSH from mouse MC1R expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 1731
Compound (SMILES): CC1(C)CC(=O)c2c(S(C)(=O)=O)sc(-c3cc[nH]n3)c2C1
InChIKey: BYGAHKPNEBNULG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 7130 nM (pChEMBL 5.150000095367432)
Descriptors: MW 324.43, ALogP 2.7, HBA 5, HBD 1, PSA 79.89, QED 0.92
Compound (SMILES): CC1(C)CC(=O)c2c(SC3CCCC3)sc(-c3cc[nH]n3)c2C1
InChIKey: ZGOQMWNALJKQMK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 346.52, ALogP 5.33, HBA 4, HBD 1, PSA 45.75, QED 0.82
Compound (SMILES): CC1(C)CC(=O)c2c(SCC3CC3)sc(-c3cc[nH]n3)c2C1
InChIKey: NDKVCROTCOWGTI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 332.49, ALogP 4.8, HBA 4, HBD 1, PSA 45.75, QED 0.82
Compound (SMILES): CC1(C)CC(=O)c2c(SCc3ccccc3)sc(-c3cc[nH]n3)c2C1
InChIKey: AWMMEMLUWGKDDE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.53, ALogP 5.59, HBA 4, HBD 1, PSA 45.75, QED 0.61
Compound (SMILES): CC1(C)CC(=O)c2c(SCCc3ccccc3)sc(-c3cc[nH]n3)c2C1
InChIKey: KEJWHEZXSGLBBX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 1892 nM (pChEMBL 5.71999979019165)
Descriptors: MW 382.55, ALogP 5.63, HBA 4, HBD 1, PSA 45.75, QED 0.58
Compound (SMILES): Cc1nnc(Sc2sc(-c3cc[nH]n3)c3c2C(=O)CC(C)(C)C3)s1
InChIKey: UMLABNGOXIVXOZ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 993 nM (pChEMBL 6)
Descriptors: MW 376.53, ALogP 4.6, HBA 7, HBD 1, PSA 71.53, QED 0.72
Compound (SMILES): CSc1sc(-c2cc[nH]n2)c2c1C(=O)CCC2
InChIKey: BFKLOYTZUPFLRX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 264.38, ALogP 3.38, HBA 4, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): O=C1CCCc2c(-c3cc[nH]n3)sc(SC3CCCC3)c21
InChIKey: IKLWKQDOWPQPCE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 318.47, ALogP 4.69, HBA 4, HBD 1, PSA 45.75, QED 0.89
Compound (SMILES): O=C1CCCc2c(-c3cc[nH]n3)sc(NC3CCCC3)c21
InChIKey: UWVFTQQAWWMDJU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 301.42, ALogP 4.01, HBA 4, HBD 2, PSA 57.78, QED 0.9
Compound (SMILES): CC1(C)CC(=O)c2c(NC3CCCC3)sc(-c3cc[nH]n3)c2C1
InChIKey: AWCINGNKROPPRD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 2794 nM (pChEMBL 5.550000190734863)
Descriptors: MW 329.47, ALogP 4.65, HBA 4, HBD 2, PSA 57.78, QED 0.86
Compound (SMILES): CC1(C)CC(=O)c2c(OC3CCCC3)sc(-c3cc[nH]n3)c2C1
InChIKey: BGOFIBYKEBLLEM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 330.45, ALogP 4.61, HBA 4, HBD 1, PSA 54.98, QED 0.89
Compound (SMILES): CCCc1sc(-c2cc[nH]n2)c2c1C(=O)CC(C)(C)C2
InChIKey: XHBRLMGMGGCLEI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 5293 nM (pChEMBL 5.28000020980835)
Descriptors: MW 288.42, ALogP 4.25, HBA 3, HBD 1, PSA 45.75, QED 0.92
Compound (SMILES): CSc1sc(-c2ccn(C)n2)c2c1C(=O)CC(C)(C)C2
InChIKey: CSTVXXHVBSVGJH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 5583 nM (pChEMBL 5.25)
Descriptors: MW 306.46, ALogP 4.03, HBA 5, HBD 0, PSA 34.89, QED 0.79
Compound (SMILES): CSc1sc(-c2cc[nH]n2)c2c1C(=O)NCC2
InChIKey: ALRZFNMVVZQJKX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 3407 nM (pChEMBL 5.46999979019165)
Descriptors: MW 265.36, ALogP 2.15, HBA 4, HBD 2, PSA 57.78, QED 0.82
Compound (SMILES): CCSc1sc(-c2cc[nH]n2)c2c1C(=O)NCC2
InChIKey: NYMULNJYXFPCLO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 279.39, ALogP 2.54, HBA 4, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): CCCSc1sc(-c2cc[nH]n2)c2c1C(=O)NCC2
InChIKey: BLHSTEPXWNDJNI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 293.42, ALogP 2.93, HBA 4, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): CC(C)Sc1sc(-c2cc[nH]n2)c2c1C(=O)NCC2
InChIKey: KHXZLKMAGLKSMZ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 988 nM (pChEMBL 6)
Descriptors: MW 293.42, ALogP 2.92, HBA 4, HBD 2, PSA 57.78, QED 0.86
Compound (SMILES): O=C1NCCc2c(-c3cc[nH]n3)sc(SC3CCCC3)c21
InChIKey: VLDDNKDISQCABG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 319.46, ALogP 3.46, HBA 4, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): O=C1NCCc2c(-c3cc[nH]n3)sc(SC3CCCCC3)c21
InChIKey: PCAATDCSDQWRQP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 919 nM (pChEMBL 6.039999961853027)
Descriptors: MW 333.48, ALogP 3.85, HBA 4, HBD 2, PSA 57.78, QED 0.9
Compound (SMILES): O=C1NCCc2c(-c3cc[nH]n3)sc(SC3CC3)c21
InChIKey: QXXTWJPGQRQVOU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 291.4, ALogP 2.68, HBA 4, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): O=C1NCCc2c(-c3cc[nH]n3)sc(Sc3ccccc3)c21
InChIKey: LRYCBPUPCOBKJB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 4458 nM (pChEMBL 5.349999904632568)
Descriptors: MW 327.43, ALogP 3.58, HBA 4, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): CSc1sc(-c2cc[nH]n2)c2c1C(=O)N(C)CC2
InChIKey: VRWNPAJPJVSUGL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 5566 nM (pChEMBL 5.25)
Descriptors: MW 279.39, ALogP 2.49, HBA 4, HBD 1, PSA 48.99, QED 0.86
Compound (SMILES): CSc1sc(-c2cc[nH]n2)c2c1C(=O)N(c1ccccc1)CC2
InChIKey: CZQPNAAIRYFCKG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 4706 nM (pChEMBL 5.329999923706055)
Descriptors: MW 341.46, ALogP 4.06, HBA 4, HBD 1, PSA 48.99, QED 0.73
Compound (SMILES): CSc1sc(-c2cc[nH]n2)c2c1C(=O)NC(C)C2
InChIKey: QEWFHWRKFYBNIG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 1238 nM (pChEMBL 5.909999847412109)
Descriptors: MW 279.39, ALogP 2.53, HBA 4, HBD 2, PSA 57.78, QED 0.83
Compound (SMILES): CSc1sc(-c2cc[nH]n2)c2c1C(=O)NC(Cc1ccccc1)C2
InChIKey: AWPOTFMSIHTEFD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 928 nM (pChEMBL 6.03000020980835)
Descriptors: MW 355.49, ALogP 3.76, HBA 4, HBD 2, PSA 57.78, QED 0.7
Compound (SMILES): CSc1sc(-c2cc[nH]n2)c2c1C(=O)NC(C(F)(F)F)C2
InChIKey: UVRXIRXORRMSSY-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 333.36, ALogP 3.08, HBA 4, HBD 2, PSA 57.78, QED 0.83
Compound (SMILES): CSc1sc(-c2cc[nH]n2)c2c1C(=O)N[C@@H](c1ccccc1)C2
InChIKey: JFNXRABTLWJEOU-CYBMUJFWSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 341.46, ALogP 3.89, HBA 4, HBD 2, PSA 57.78, QED 0.71
Compound (SMILES): CSc1sc(-c2cc[nH]n2)c2c1C(=O)N[C@H](c1ccccc1)C2
InChIKey: JFNXRABTLWJEOU-ZDUSSCGKSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 341.46, ALogP 3.89, HBA 4, HBD 2, PSA 57.78, QED 0.71
Compound (SMILES): CSc1sc(-c2cc[nH]n2)c2c1C(=O)NC(c1cccc(F)c1)C2
InChIKey: OVIKULQZKDKREZ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 3293 nM (pChEMBL 5.480000019073486)
Descriptors: MW 359.45, ALogP 4.03, HBA 4, HBD 2, PSA 57.78, QED 0.69
Compound (SMILES): CSc1sc(-c2cc[nH]n2)c2c1C(=O)NC(c1ccc(F)cc1)C2
InChIKey: ZQKVVTZRFVMFBL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 359.45, ALogP 4.03, HBA 4, HBD 2, PSA 57.78, QED 0.69
Compound (SMILES): CSc1sc(-c2cc[nH]n2)c2c1C(=O)N[C@H](c1cccnc1)C2
InChIKey: PPVSNWHJHWETFD-LBPRGKRZSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.45, ALogP 3.28, HBA 5, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): COCC1Cc2c(-c3cc[nH]n3)sc(SC)c2C(=O)N1
InChIKey: UHDYVWQTUFNUMX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 309.42, ALogP 2.16, HBA 5, HBD 2, PSA 67.01, QED 0.85
Compound (SMILES): CSc1sc(-c2cc[nH]n2)c2c1C(=O)NC(C1CCC1)C2
InChIKey: FTKTVDDWWIMICA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 1045 nM (pChEMBL 5.980000019073486)
Descriptors: MW 319.46, ALogP 3.31, HBA 4, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): CSc1sc(-c2cc[nH]n2)c2c1C(=O)NC1(CC1)C2
InChIKey: NNFXKYNGUIOPBJ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 291.4, ALogP 2.68, HBA 4, HBD 2, PSA 57.78, QED 0.84
Compound (SMILES): CSc1sc(-c2cc[nH]n2)c2c1C(=O)NC1(CCC1)C2
InChIKey: OWHYZDOLLYOIFJ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 305.43, ALogP 3.07, HBA 4, HBD 2, PSA 57.78, QED 0.84
Compound (SMILES): CSc1sc(-c2cc[nH]n2)c2c1C(=O)NC1(CCCC1)C2
InChIKey: KRBKTWLYEJDUEU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 319.45, ALogP 3.46, HBA 4, HBD 2, PSA 57.78, QED 0.83
Compound (SMILES): CSc1sc(-c2cc[nH]n2)c2c1C(=O)NC[C@@H]2C
InChIKey: HJNQBCIFYVLKQF-LURJTMIESA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 319 nM (pChEMBL 6.5)
Descriptors: MW 279.39, ALogP 2.71, HBA 4, HBD 2, PSA 57.78, QED 0.83
Compound (SMILES): CSc1sc(-c2cc[nH]n2)c2c1C(=O)NC[C@H]2C
InChIKey: HJNQBCIFYVLKQF-ZCFIWIBFSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 279.39, ALogP 2.71, HBA 4, HBD 2, PSA 57.78, QED 0.83
Compound (SMILES): CC[C@H]1CNC(=O)c2c(SC)sc(-c3cc[nH]n3)c21
InChIKey: ZAIMXVRQPDLGNG-ZETCQYMHSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 293.42, ALogP 3.1, HBA 4, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): CC[C@@H]1CNC(=O)c2c(SC)sc(-c3cc[nH]n3)c21
InChIKey: ZAIMXVRQPDLGNG-SSDOTTSWSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 1443 nM (pChEMBL 5.840000152587891)
Descriptors: MW 293.42, ALogP 3.1, HBA 4, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): CSc1sc(-c2cc[nH]n2)c2c1C(=O)NC[C@H]2Cc1ccccc1
InChIKey: VXWPHMKVTVOQKV-GFCCVEGCSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 355.49, ALogP 3.93, HBA 4, HBD 2, PSA 57.78, QED 0.7
Compound (SMILES): CCCSc1sc(-c2cc[nH]n2)c2c1C(=O)NC[C@@H]2C
InChIKey: BNWXGAMIAABLQP-QMMMGPOBSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 307.44, ALogP 3.49, HBA 4, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): C[C@H]1CNC(=O)c2c(SCC3CC3)sc(-c3cc[nH]n3)c21
InChIKey: JQZVEQSNEZKQGU-QMMMGPOBSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 319.46, ALogP 3.49, HBA 4, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): CCCSc1sc(-c2cc[nH]n2)c2c1C(=O)NC[C@@H]2CC
InChIKey: QWBAGESDYXIERY-VIFPVBQESA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 321.47, ALogP 3.88, HBA 4, HBD 2, PSA 57.78, QED 0.82
Compound (SMILES): CC[C@H]1CNC(=O)c2c(SCC3CC3)sc(-c3cc[nH]n3)c21
InChIKey: VSLAOUBSLUKZHE-JTQLQIEISA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 333.48, ALogP 3.88, HBA 4, HBD 2, PSA 57.78, QED 0.82
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1/Nc2cccc(Br)c2C1=O
InChIKey: QPWNOSITQGGYFW-OWBHPGMISA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of DRAK2 (unknown origin) using MRLC3 peptide as substrate incubated for 2 hrs by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.16, ALogP 3.33, HBA 5, HBD 2, PSA 101.34, QED 0.44
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2cccc(Br)c2C1=O
InChIKey: SJYIDCVIUAFSFM-OWBHPGMISA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of DRAK2 (unknown origin) using MRLC3 peptide as substrate incubated for 2 hrs by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.16, ALogP 3.42, HBA 3, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): Cc1cc(Cl)cc2c1NC(=O)/C2=C1\Nc2ccccc2C1=O
InChIKey: ZPHLLQOZLTUSKY-SQFISAMPSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of DRAK2 (unknown origin) using MRLC3 peptide as substrate incubated for 2 hrs by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.74, ALogP 3.62, HBA 3, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): Cc1cc(C)c2c(c1)/C(=C1/Nc3ccccc3C1=O)C(=O)N2
InChIKey: DJHRGLWVHIZNHI-PEZBUJJGSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of DRAK2 (unknown origin) using MRLC3 peptide as substrate incubated for 2 hrs by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.32, ALogP 3.28, HBA 3, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): CCCC(=O)Nc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2
InChIKey: XKQNBVAZAFAZFL-FTCCNZMVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (746 to 750) deletion mutant (unknown origin) using peptide substrate incubated for 30 mins by europium donor dye-based plate reader analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 362.39, ALogP 3.39, HBA 5, HBD 4, PSA 102.82, QED 0.38
Compound (SMILES): CCCCC(=O)Nc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2
InChIKey: QSDUMEKQISKWQM-CULIEIDSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using peptide substrate incubated for 30 mins by europium donor dye-based plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.42, ALogP 3.78, HBA 5, HBD 4, PSA 102.82, QED 0.37
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2
InChIKey: FNCKZBZRSNSOLA-DWRRPZAGSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: Inhibition of DAPK3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.44, ALogP 4.03, HBA 5, HBD 4, PSA 102.82, QED 0.35
Compound (SMILES): CC(C)=CC(=O)Nc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2
InChIKey: VVFCWFGNLTVHBL-CULIEIDSSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: Inhibition of DAPK3 (unknown origin)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 374.4, ALogP 3.56, HBA 5, HBD 4, PSA 102.82, QED 0.37
Compound (SMILES): O=C1Nc2ccc(NC(=O)C3CC3)cc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: YQMFNWQNASFQAE-PLWLMNJCSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: Inhibition of DAPK3 (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 360.37, ALogP 3, HBA 5, HBD 4, PSA 102.82, QED 0.38
Compound (SMILES): O=C1Nc2ccc(NC(=O)C3CCCCC3)cc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: CZBQLMXEBSGXMK-IVGNLCKYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of DRAK1 (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 402.45, ALogP 4.17, HBA 5, HBD 4, PSA 102.82, QED 0.34
Compound (SMILES): O=C1Nc2ccc(NC(=O)c3ccccc3)cc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: JGIGRRQUXCRVAK-IVGNLCKYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of DRAK1 (unknown origin)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 396.41, ALogP 3.91, HBA 5, HBD 4, PSA 102.82, QED 0.3
Compound (SMILES): O=C1Nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: NSLIISQPJWPBAP-NZYJOVLSSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of DRAK1 (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 430.85, ALogP 4.56, HBA 5, HBD 4, PSA 102.82, QED 0.27
Compound (SMILES): O=C1Nc2ccc(NC(=O)c3ccccc3F)cc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: ZDXPORXWNAYWMZ-NZYJOVLSSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of DRAK1 (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 414.4, ALogP 4.05, HBA 5, HBD 4, PSA 102.82, QED 0.29
Compound (SMILES): O=C1Nc2ccc(NC(=O)c3ccc(F)cc3)cc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: HNDDKCMMUKHMOJ-NZYJOVLSSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of DRAK1 (unknown origin)
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 414.4, ALogP 4.05, HBA 5, HBD 4, PSA 102.82, QED 0.29
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)O)nn2-c2ccccc2)cc1
InChIKey: QHXBYJRUEXSIEL-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of FAM-p53TAD peptide from N-terminal 8x His-tagged human MDM2 (25 to 108 residues) expressed in Escherichia coli BL21 (DE3) after 30 mins by fluorescence polarization assay
Measurement: Ki = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 308.34, ALogP 3.64, HBA 4, HBD 1, PSA 64.35, QED 0.78
Compound (SMILES): CC(C)Oc1ccc(-c2cc(C(=O)O)nn2-c2ccccc2)cc1
InChIKey: UKGNVPWMQUQOGC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of FAM-p53TAD peptide from N-terminal 8x His-tagged human MDM2 (25 to 108 residues) expressed in Escherichia coli BL21 (DE3) after 30 mins by fluorescence polarization assay
Measurement: Ki = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 322.36, ALogP 4.02, HBA 4, HBD 1, PSA 64.35, QED 0.77
Compound (SMILES): CC(C)COc1ccc(-c2cc(C(=O)O)nn2-c2ccccc2)cc1
InChIKey: KAOKRVGFJLGJRV-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of FAM-p53TAD peptide from N-terminal 8x His-tagged human MDM2 (25 to 108 residues) expressed in Escherichia coli BL21 (DE3) after 30 mins by fluorescence polarization assay
Measurement: Ki = 7420 nM (pChEMBL 5.130000114440918)
Descriptors: MW 336.39, ALogP 4.27, HBA 4, HBD 1, PSA 64.35, QED 0.73
Compound (SMILES): O=C(O)c1cc(-c2ccc(OCc3ccccc3)cc2)n(-c2ccccc2)n1
InChIKey: YVEDDGSEZADRSQ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of FAM-p53TAD peptide from N-terminal 8x His-tagged human MDM2 (25 to 108 residues) expressed in Escherichia coli BL21 (DE3) after 30 mins by fluorescence polarization assay
Measurement: Ki = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.41, ALogP 4.82, HBA 4, HBD 1, PSA 64.35, QED 0.53
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)O)nn2-c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: GRDDGUBYUUVVGI-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of FAM-p53TAD peptide from N-terminal 8x His-tagged human MDM2 (25 to 108 residues) expressed in Escherichia coli BL21 (DE3) after 30 mins by fluorescence polarization assay
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 400.43, ALogP 5.43, HBA 5, HBD 1, PSA 73.58, QED 0.45
Compound (SMILES): CC(C)Oc1ccc(-c2cc(C(=O)O)nn2-c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: YMZIQERIFKUTOB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of FAM-p53TAD peptide from N-terminal 8x His-tagged human MDM2 (25 to 108 residues) expressed in Escherichia coli BL21 (DE3) after 30 mins by fluorescence polarization assay
Measurement: Ki = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 414.46, ALogP 5.82, HBA 5, HBD 1, PSA 73.58, QED 0.41
Compound (SMILES): CC(C)Oc1ccc(-c2cc(C(=O)O)nn2-c2ccc(C(C)C)cc2)cc1
InChIKey: DMCZSKBVBDIGON-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of FAM-p53TAD peptide from N-terminal 8x His-tagged human MDM2 (25 to 108 residues) expressed in Escherichia coli BL21 (DE3) after 30 mins by fluorescence polarization assay
Measurement: Ki = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 364.45, ALogP 5.15, HBA 4, HBD 1, PSA 64.35, QED 0.66
Compound (SMILES): CC(C)c1ccc(-n2nc(C(=O)O)cc2-c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: UENGMGNNNAYDNG-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of FAM-p53TAD peptide from N-terminal 8x His-tagged human MDM2 (25 to 108 residues) expressed in Escherichia coli BL21 (DE3) after 30 mins by fluorescence polarization assay
Measurement: Ki = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 412.49, ALogP 5.94, HBA 4, HBD 1, PSA 64.35, QED 0.41
Compound (SMILES): CCOc1ccc(-c2c(NC(=O)c3ccccc3)c(C(=O)O)nn2-c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: OMNHLSACIDVOIX-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of FAM-p53TAD peptide from N-terminal 8x His-tagged human MDM2 (25 to 108 residues) expressed in Escherichia coli BL21 (DE3) after 30 mins by fluorescence polarization assay
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 519.56, ALogP 6.68, HBA 6, HBD 2, PSA 102.68, QED 0.23
Compound (SMILES): CCOc1ccc(-c2c(NC(=O)c3ccc(C(C)(C)C)cc3)c(C(=O)O)nn2-c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: ZVNNFQPPAUZMTQ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of FAM-p53TAD peptide from N-terminal 8x His-tagged human MDM2 (25 to 108 residues) expressed in Escherichia coli BL21 (DE3) after 30 mins by fluorescence polarization assay
Measurement: Ki = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 575.67, ALogP 7.98, HBA 6, HBD 2, PSA 102.68, QED 0.18
Compound (SMILES): CCOc1ccc(-c2c(NC(=O)c3ccc(OC(C)C)cc3)c(C(=O)O)nn2-c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: YGMNUAIEAAWEDE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of FAM-p53TAD peptide from N-terminal 8x His-tagged human MDM2 (25 to 108 residues) expressed in Escherichia coli BL21 (DE3) after 30 mins by fluorescence polarization assay
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 577.64, ALogP 7.47, HBA 7, HBD 2, PSA 111.91, QED 0.17
Compound (SMILES): CCOc1ccc(-c2c(NC(=O)c3ccc(OCC(C)C)cc3)c(C(=O)O)nn2-c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: BRWCOCICLLQFLI-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of FAM-p53TAD peptide from N-terminal 8x His-tagged human MDM2 (25 to 108 residues) expressed in Escherichia coli BL21 (DE3) after 30 mins by fluorescence polarization assay
Measurement: Ki = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 591.66, ALogP 7.72, HBA 7, HBD 2, PSA 111.91, QED 0.15
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2c(C(=O)O)nn(-c3ccc(Oc4ccccc4)cc3)c2-c2ccc(OC(C)C)cc2)cc1
InChIKey: XMMSWQSSUYVMCR-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl2 in human DMS53 cells assessed as growth inhibition
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 591.66, ALogP 7.86, HBA 7, HBD 2, PSA 111.91, QED 0.16
Compound (SMILES): CC(C)COc1ccc(C(=O)Nc2c(C(=O)O)nn(-c3ccc(Oc4ccccc4)cc3)c2-c2ccc(OC(C)C)cc2)cc1
InChIKey: YFJFMRRMGIOCHI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from N-terminal 8x His-tagged MCl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by fluorescence polarization assay
Measurement: Ki = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 605.69, ALogP 8.1, HBA 7, HBD 2, PSA 111.91, QED 0.15
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2c(C(=O)O)nn(-c3ccc(Oc4ccccc4)cc3)c2-c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: AEJNGYMCEFEGCG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from N-terminal 8x His-tagged MCl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 639.71, ALogP 8.65, HBA 7, HBD 2, PSA 111.91, QED 0.14
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2c(C(=O)O)nn(-c3ccc(C(C)C)cc3)c2-c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: CLACLESTZWRFRK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from N-terminal 8x His-tagged MCl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by fluorescence polarization assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 589.69, ALogP 7.98, HBA 6, HBD 2, PSA 102.68, QED 0.16
Compound (SMILES): COC(=O)c1nn(-c2ccc(Oc3ccccc3)cc2)c(-c2ccc(OC(C)C)cc2)c1NC(=O)c1ccc(OC(C)C)cc1
InChIKey: DYUSLCVTUPNKTB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from N-terminal 8x His-tagged MCl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by fluorescence polarization assay
Measurement: Ki = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 605.69, ALogP 7.94, HBA 8, HBD 1, PSA 100.91, QED 0.15
Compound (SMILES): Cc1ccc(/N=c2\c3ccc(C)cc3n(C(=O)c3ccc(C(C)(C)C)cc3)c3c(O)c(O)c(O)cc23)cc1
InChIKey: OIVMGNAHDAEBBY-MUGXBBEHSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from N-terminal 8x His-tagged MCl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by fluorescence polarization assay
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 506.6, ALogP 6.75, HBA 6, HBD 3, PSA 95.05, QED 0.18
Compound (SMILES): CC(C)c1ccc2/c(=N\c3ccc(Oc4ccccc4)cc3)c3cc(O)c(O)c(O)c3n(C(=O)c3ccc(C(C)(C)C)cc3)c2c1
InChIKey: OHKYOKMELIFONA-QZQBIAJISA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from N-terminal 8x His-tagged MCl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by fluorescence polarization assay
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 612.73, ALogP 9.05, HBA 7, HBD 3, PSA 104.28, QED 0.13
Compound (SMILES): O=C1Cc2cc(C(=O)NC3CCNCC3)ccc2N1
InChIKey: SWMKOYKJOHHEQD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of human SMYD3 expressed in HEK293T/17 cells using FLAG-tagged MEKK2 as substrate incubated for 30 mins in low air flow area followed by incubation for 24 hrs at 37 degC by Western blot analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 259.31, ALogP 0.66, HBA 3, HBD 3, PSA 70.23, QED 0.73
Compound (SMILES): NCCCS(=O)(=O)N1CCC(NC(=O)c2ccc3c(c2)CC(=O)N3)CC1
InChIKey: KTMLCHHLQDOODJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of human SMYD3 expressed in HEK293T/17 cells using FLAG-tagged MEKK2 as substrate incubated for 30 mins in low air flow area followed by incubation for 24 hrs at 37 degC by Western blot analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.47, ALogP 0.05, HBA 5, HBD 3, PSA 121.6, QED 0.64
Compound (SMILES): NCCCS(=O)(=O)N1CCC(NC(=O)c2cc3c(cc2Cl)NC(=O)C3)CC1
InChIKey: MXKDPKQRXRPJHI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of human SMYD3 expressed in HEK293T/17 cells using FLAG-tagged MEKK2 as substrate incubated for 30 mins in low air flow area followed by incubation for 24 hrs at 37 degC by Western blot analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 414.92, ALogP 0.71, HBA 5, HBD 3, PSA 121.6, QED 0.63
Compound (SMILES): O=C1Cc2cc(C(=O)NC3CCN(S(=O)(=O)CC4CCNCC4)CC3)ccc2N1
InChIKey: FOOUZILBDOSFBJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of human SMYD3 expressed in HEK293T/17 cells using FLAG-tagged MEKK2 as substrate incubated for 30 mins in low air flow area followed by incubation for 24 hrs at 37 degC by Western blot analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.54, ALogP 0.7, HBA 5, HBD 3, PSA 107.61, QED 0.65
Compound (SMILES): O=C1Cc2cc(C(=O)N[C@H]3C[C@H]4CC[C@@H](C3)N4S(=O)(=O)CC3CCNCC3)ccc2N1
InChIKey: GDJSWNQZBLUXAE-REPLKXPHSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of human SMYD3 expressed in HEK293T/17 cells using FLAG-tagged MEKK2 as substrate incubated for 30 mins in low air flow area followed by incubation for 24 hrs at 37 degC by Western blot analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 446.57, ALogP 1.24, HBA 5, HBD 3, PSA 107.61, QED 0.63
Compound (SMILES): O=C1Cc2cc(C(=O)N[C@H]3C[C@H]4CC[C@@H](C3)N4S(=O)(=O)CC3CCNCC3)c(Cl)cc2N1
InChIKey: CRSLJMLTIHNYMT-BJWYYQGGSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of human SMYD3 expressed in HEK293T/17 cells using FLAG-tagged MEKK2 as substrate incubated for 30 mins in low air flow area followed by incubation for 24 hrs at 37 degC by Western blot analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 481.02, ALogP 1.89, HBA 5, HBD 3, PSA 107.61, QED 0.6
Compound (SMILES): CN1CCC(CS(=O)(=O)N2[C@@H]3CC[C@H]2C[C@@H](NC(=O)c2ccc4c(c2)CC(=O)N4)C3)CC1
InChIKey: PFKDWTURPMBPSO-ACDBMABISA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of human SMYD3 expressed in HEK293T/17 cells using FLAG-tagged MEKK2 as substrate incubated for 30 mins in low air flow area followed by incubation for 24 hrs at 37 degC by Western blot analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 460.6, ALogP 1.58, HBA 5, HBD 2, PSA 98.82, QED 0.7
Compound (SMILES): CN1C(=O)Cc2cc(C(=O)N[C@H]3C[C@H]4CC[C@@H](C3)N4S(=O)(=O)CC3CCNCC3)ccc21
InChIKey: BUKHCHZZWYLKLC-ACDBMABISA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of human SMYD3 expressed in HEK293T/17 cells using FLAG-tagged MEKK2 as substrate incubated for 30 mins in low air flow area followed by incubation for 24 hrs at 37 degC by Western blot analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 460.6, ALogP 1.26, HBA 5, HBD 2, PSA 98.82, QED 0.69
Compound (SMILES): O=C1Cc2cc(C(=O)N[C@H]3C[C@H]4CC[C@@H](C3)N4S(=O)(=O)CC3CCN(CCCC(F)(F)F)CC3)c(Cl)cc2N1
InChIKey: OTEIUEJPHNOGBG-ACDBMABISA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of SMYD3 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 591.1, ALogP 3.94, HBA 5, HBD 2, PSA 98.82, QED 0.48
Compound (SMILES): O=C1Cc2cc(C(=O)N[C@H]3C[C@H]4CC[C@@H](C3)N4S(=O)(=O)CC3CCN(CCCO)CC3)c(Cl)cc2N1
InChIKey: CWEYDMDMNCOZBA-ACDBMABISA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of human SMYD3 expressed in HEK293T/17 cells using FLAG-tagged MEKK2 as substrate incubated for 30 mins in low air flow area followed by incubation for 24 hrs at 37 degC by Western blot analysis
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 539.1, ALogP 1.98, HBA 6, HBD 3, PSA 119.05, QED 0.47
Compound (SMILES): O=C1Cc2cc(C(=O)N[C@H]3C[C@H]4CC[C@@H](C3)N4S(=O)(=O)C[C@@H]3CCCNC3)c(Cl)cc2N1
InChIKey: VNUQDBJDKLFONJ-MXASKKJJSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of human SMYD3 expressed in HEK293T/17 cells using FLAG-tagged MEKK2 as substrate incubated for 30 mins in low air flow area followed by incubation for 24 hrs at 37 degC by Western blot analysis
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 481.02, ALogP 1.89, HBA 5, HBD 3, PSA 107.61, QED 0.6
Compound (SMILES): O=C1Cc2cc(C(=O)N[C@H]3C[C@H]4CC[C@@H](C3)N4S(=O)(=O)C[C@H]3CCCNC3)c(Cl)cc2N1
InChIKey: VNUQDBJDKLFONJ-LLLHUVSDSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of human SMYD3 expressed in HEK293T/17 cells using FLAG-tagged MEKK2 as substrate incubated for 30 mins in low air flow area followed by incubation for 24 hrs at 37 degC by Western blot analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 481.02, ALogP 1.89, HBA 5, HBD 3, PSA 107.61, QED 0.6
Compound (SMILES): N[C@H]1CC[C@H](S(=O)(=O)N2[C@@H]3CC[C@H]2C[C@@H](NC(=O)c2ccc4c(c2)CC(=O)N4)C3)CC1
InChIKey: GDKZBXGJKICJEC-QOFQOLBTSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of human SMYD3 expressed in HEK293T/17 cells using FLAG-tagged MEKK2 as substrate incubated for 30 mins in low air flow area followed by incubation for 24 hrs at 37 degC by Western blot analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 446.57, ALogP 1.51, HBA 5, HBD 3, PSA 121.6, QED 0.65
Compound (SMILES): NC1CCN(S(=O)(=O)N2[C@@H]3CC[C@H]2C[C@@H](NC(=O)c2cc4c(cc2Cl)NC(=O)C4)C3)CC1
InChIKey: FRTPJULZEDFZCM-MUJYYYPQSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of human SMYD3 expressed in HEK293T/17 cells using FLAG-tagged MEKK2 as substrate incubated for 30 mins in low air flow area followed by incubation for 24 hrs at 37 degC by Western blot analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 482.01, ALogP 1.23, HBA 5, HBD 3, PSA 124.84, QED 0.6
Compound (SMILES): CNC1CCN(S(=O)(=O)N2[C@@H]3CC[C@H]2C[C@@H](NC(=O)c2cc4c(cc2Cl)NC(=O)C4)C3)CC1
InChIKey: LXZKQRJDKTXFPB-BJWYYQGGSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of human SMYD3 expressed in HEK293T/17 cells using FLAG-tagged MEKK2 as substrate incubated for 30 mins in low air flow area followed by incubation for 24 hrs at 37 degC by Western blot analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 496.03, ALogP 1.49, HBA 5, HBD 3, PSA 110.85, QED 0.57