lovingscience/chembl-v37-raw-activities huggingface dataset:
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 human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 3994 nM (pChEMBL 5.400000095367432)
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 human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
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 human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 432 nM (pChEMBL 6.369999885559082)
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 human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
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 human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
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 human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
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 human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 2242 nM (pChEMBL 5.650000095367432)
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 human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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 human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 776 nM (pChEMBL 6.110000133514404)
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 human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
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 human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
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 human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 557 nM (pChEMBL 6.25)
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 human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
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 human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 372 nM (pChEMBL 6.429999828338623)
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 human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
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 human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 1598 nM (pChEMBL 5.800000190734863)
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 human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 2535 nM (pChEMBL 5.599999904632568)
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 human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 2219 nM (pChEMBL 5.650000095367432)
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 human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 561 nM (pChEMBL 6.25)
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 human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 3564 nM (pChEMBL 5.449999809265137)
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 human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
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 human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
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 human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
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 human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 1640 nM (pChEMBL 5.789999961853027)
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 human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
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 human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 4226 nM (pChEMBL 5.369999885559082)
Descriptors: MW 342.45, ALogP 3.28, HBA 5, HBD 2, PSA 70.67, QED 0.72
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 human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
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 human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
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 human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
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 human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
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 human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
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 human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 367 nM (pChEMBL 6.429999828338623)
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 human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
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 human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
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 human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
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 human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
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 human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
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 human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
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 human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 333.48, ALogP 3.88, HBA 4, HBD 2, PSA 57.78, QED 0.82
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 (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 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: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK (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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIK4
Assay: Inhibition of DAPK2 (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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIK4
Assay: Inhibition of DAPK2 (unknown origin)
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIK4
Assay: Inhibition of DAPK2 (unknown origin)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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 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 = 120 nM (pChEMBL 6.920000076293945)
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 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 = 200 nM (pChEMBL 6.699999809265137)
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 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 = 3200 nM (pChEMBL 5.5)
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 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 = 290 nM (pChEMBL 6.539999961853027)
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 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 = 1200 nM (pChEMBL 5.920000076293945)
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: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid peptide from N-terminal 8x His-tagged Bcl-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by fluorescence polarization assay
Measurement: Ki = 6090 nM (pChEMBL 5.210000038146973)
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: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid peptide from N-terminal 8x His-tagged Bcl-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by fluorescence polarization assay
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
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: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid peptide from N-terminal 8x His-tagged Bcl-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid peptide from N-terminal 8x His-tagged Bcl-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid peptide from N-terminal 8x His-tagged Bcl-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by fluorescence polarization assay
Measurement: Ki = 694 nM (pChEMBL 6.159999847412109)
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: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid peptide from N-terminal 8x His-tagged Bcl-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by fluorescence polarization assay
Measurement: Ki = 932 nM (pChEMBL 6.03000020980835)
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: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid peptide from N-terminal 8x His-tagged Bcl-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by fluorescence polarization assay
Measurement: Ki = 5250 nM (pChEMBL 5.28000020980835)
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: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid peptide from N-terminal 8x His-tagged Bcl-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by fluorescence polarization assay
Measurement: Ki = 385 nM (pChEMBL 6.420000076293945)
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: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid peptide from N-terminal 8x His-tagged Bcl-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by fluorescence polarization assay
Measurement: Ki = 855 nM (pChEMBL 6.070000171661377)
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: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid peptide from N-terminal 8x His-tagged Bcl-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by fluorescence polarization assay
Measurement: Ki = 406 nM (pChEMBL 6.389999866485596)
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: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid peptide from N-terminal 8x His-tagged Bcl-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by fluorescence polarization assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
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: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid peptide from N-terminal 8x His-tagged Bcl-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by fluorescence polarization assay
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
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: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 in human HCT116 p53+/+ 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: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid peptide from N-terminal 8x His-tagged Bcl-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by fluorescence polarization assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
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: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid peptide from N-terminal 8x His-tagged Bcl-2 (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: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid peptide from N-terminal 8x His-tagged Bcl-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid peptide from N-terminal 8x His-tagged Bcl-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by fluorescence polarization assay
Measurement: Ki = 5160 nM (pChEMBL 5.289999961853027)
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: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid peptide from N-terminal 8x His-tagged Bcl-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by fluorescence polarization assay
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
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: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid peptide from N-terminal 8x His-tagged Bcl-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by fluorescence polarization assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
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 full length N-terminal His-tagged SMYD3 (1 to 428 residues) (unknown origin) expressed in Escherichia coli using N-terminal GST-tagged MEKK2 as substrate preincubated for 30 mins followed by substrate addition by scintillation proximity assay in presence of [3H]SAM
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
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 full length N-terminal His-tagged SMYD3 (1 to 428 residues) (unknown origin) expressed in Escherichia coli using N-terminal GST-tagged MEKK2 as substrate preincubated for 30 mins followed by substrate addition by scintillation proximity assay in presence of [3H]SAM
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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 full length N-terminal His-tagged SMYD3 (1 to 428 residues) (unknown origin) expressed in Escherichia coli using N-terminal GST-tagged MEKK2 as substrate preincubated for 30 mins followed by substrate addition by scintillation proximity assay in presence of [3H]SAM
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
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 full length N-terminal His-tagged SMYD3 (1 to 428 residues) (unknown origin) expressed in Escherichia coli using N-terminal GST-tagged MEKK2 as substrate preincubated for 30 mins followed by substrate addition by scintillation proximity assay in presence of [3H]SAM
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
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 full length N-terminal His-tagged SMYD3 (1 to 428 residues) (unknown origin) expressed in Escherichia coli using N-terminal GST-tagged MEKK2 as substrate preincubated for 30 mins followed by substrate addition by scintillation proximity assay in presence of [3H]SAM
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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 full length N-terminal His-tagged SMYD3 (1 to 428 residues) (unknown origin) expressed in Escherichia coli using N-terminal GST-tagged MEKK2 as substrate preincubated for 30 mins followed by substrate addition by scintillation proximity assay in presence of [3H]SAM
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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 full length N-terminal His-tagged SMYD3 (1 to 428 residues) (unknown origin) expressed in Escherichia coli using N-terminal GST-tagged MEKK2 as substrate preincubated for 30 mins followed by substrate addition by scintillation proximity assay in presence of [3H]SAM
Measurement: IC50 = 1 nM (pChEMBL 9)
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 full length N-terminal His-tagged SMYD3 (1 to 428 residues) (unknown origin) expressed in Escherichia coli using N-terminal GST-tagged MEKK2 as substrate preincubated for 30 mins followed by substrate addition by scintillation proximity assay in presence of [3H]SAM
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
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: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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 full length N-terminal His-tagged SMYD3 (1 to 428 residues) (unknown origin) expressed in Escherichia coli using N-terminal GST-tagged MEKK2 as substrate preincubated for 30 mins followed by substrate addition by scintillation proximity assay in presence of [3H]SAM
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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 full length N-terminal His-tagged SMYD3 (1 to 428 residues) (unknown origin) expressed in Escherichia coli using N-terminal GST-tagged MEKK2 as substrate preincubated for 30 mins followed by substrate addition by scintillation proximity assay in presence of [3H]SAM
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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 full length N-terminal His-tagged SMYD3 (1 to 428 residues) (unknown origin) expressed in Escherichia coli using N-terminal GST-tagged MEKK2 as substrate preincubated for 30 mins followed by substrate addition by scintillation proximity assay in presence of [3H]SAM
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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 full length N-terminal His-tagged SMYD3 (1 to 428 residues) (unknown origin) expressed in Escherichia coli using N-terminal GST-tagged MEKK2 as substrate preincubated for 30 mins followed by substrate addition by scintillation proximity assay in presence of [3H]SAM
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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 full length N-terminal His-tagged SMYD3 (1 to 428 residues) (unknown origin) expressed in Escherichia coli using N-terminal GST-tagged MEKK2 as substrate preincubated for 30 mins followed by substrate addition by scintillation proximity assay in presence of [3H]SAM
Measurement: IC50 = 1 nM (pChEMBL 9)
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 full length N-terminal His-tagged SMYD3 (1 to 428 residues) (unknown origin) expressed in Escherichia coli using N-terminal GST-tagged MEKK2 as substrate preincubated for 30 mins followed by substrate addition by scintillation proximity assay in presence of [3H]SAM
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 496.03, ALogP 1.49, HBA 5, HBD 3, PSA 110.85, QED 0.57
Compound (SMILES): CN(C)C1CCN(S(=O)(=O)N2[C@@H]3CC[C@H]2C[C@@H](NC(=O)c2cc4c(cc2Cl)NC(=O)C4)C3)CC1
InChIKey: RBXGJSXTTZNUCX-VBUUOAMHSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of full length N-terminal His-tagged SMYD3 (1 to 428 residues) (unknown origin) expressed in Escherichia coli using N-terminal GST-tagged MEKK2 as substrate preincubated for 30 mins followed by substrate addition by scintillation proximity assay in presence of [3H]SAM
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 510.06, ALogP 1.83, HBA 5, HBD 2, PSA 102.06, QED 0.63
Compound (SMILES): O=C1Cc2cc(C(=O)N[C@H]3C[C@H]4CC[C@@H](C3)N4S(=O)(=O)N3CCC(NCc4ccccc4)CC3)c(Cl)cc2N1
InChIKey: SSDPURPCLGSTBN-NUNAXRQHSA-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 572.13, ALogP 3.06, HBA 5, HBD 3, PSA 110.85, QED 0.47
Compound (SMILES): NC1CCN(S(=O)(=O)N2[C@@H]3CC[C@H]2C[C@@H](NC(=O)c2cc4c(cc2F)NC(=O)C4)C3)CC1
InChIKey: JSQSRSHRNGNEDX-MUJYYYPQSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of full length N-terminal His-tagged SMYD3 (1 to 428 residues) (unknown origin) expressed in Escherichia coli using N-terminal GST-tagged MEKK2 as substrate preincubated for 30 mins followed by substrate addition by scintillation proximity assay in presence of [3H]SAM
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 465.55, ALogP 0.71, HBA 5, HBD 3, PSA 124.84, QED 0.6
Compound (SMILES): Cc1cc2c(cc1C(=O)N[C@H]1C[C@H]3CC[C@@H](C1)N3S(=O)(=O)N1CCC(N)CC1)CC(=O)N2
InChIKey: QVMRWCDKIABESJ-BCDXTJNWSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of full length N-terminal His-tagged SMYD3 (1 to 428 residues) (unknown origin) expressed in Escherichia coli using N-terminal GST-tagged MEKK2 as substrate preincubated for 30 mins followed by substrate addition by scintillation proximity assay in presence of [3H]SAM
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 461.59, ALogP 0.88, HBA 5, HBD 3, PSA 124.84, QED 0.61
Compound (SMILES): NC1CCN(S(=O)(=O)N2[C@@H]3CC[C@H]2C[C@@H](NC(=O)c2ccc4c(c2)CC(=O)N4)C3)CC1
InChIKey: QBSCLRZWNSVWEA-BCDXTJNWSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of full length N-terminal His-tagged SMYD3 (1 to 428 residues) (unknown origin) expressed in Escherichia coli using N-terminal GST-tagged MEKK2 as substrate preincubated for 30 mins followed by substrate addition by scintillation proximity assay in presence of [3H]SAM
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 447.56, ALogP 0.57, HBA 5, HBD 3, PSA 124.84, QED 0.62
Compound (SMILES): O=C1Nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: ZOGGXBYOGQYIGW-IVGNLCKYSA-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 441.4, ALogP 3.81, HBA 7, HBD 4, PSA 145.96, QED 0.21
Compound (SMILES): O=C1Nc2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: HRSFSLVREYGRTM-IVGNLCKYSA-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 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 486.4, ALogP 3.72, HBA 9, HBD 4, PSA 189.1, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)/C(=C2/Nc4ccccc4/C2=N\O)C(=O)N3)cc1
InChIKey: AJRHRTCKQYIHHC-NXGRKYSHSA-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 410.43, ALogP 4.21, HBA 5, HBD 4, PSA 102.82, QED 0.29
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3c(c2)/C(=C2/Nc4ccccc4/C2=N\O)C(=O)N3)cc1
InChIKey: PKYSCANLQNSBRH-NXGRKYSHSA-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 426.43, ALogP 3.91, HBA 6, HBD 4, PSA 112.05, QED 0.29
Compound (SMILES): O=C1Nc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: FKTPDWVDAWOMKC-UWXFNJGLSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 464.4, ALogP 4.92, HBA 5, HBD 4, PSA 102.82, QED 0.25
Compound (SMILES): O=C(COc1cccc(Cl)c1)Nc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2
InChIKey: WXRNDKRLCQNQGX-FYDYZTLLSA-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 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 460.88, ALogP 4.32, HBA 6, HBD 4, PSA 112.05, QED 0.26
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2
InChIKey: QAKSDJAWBXZYIT-JGPRMFOVSA-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 422.44, ALogP 4.31, HBA 5, HBD 4, PSA 102.82, QED 0.29
Compound (SMILES): O=C1Nc2ccc(NC(=O)c3cccc4ccccc34)cc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: HNIJOTMYVHYZJU-KMQMGNEHSA-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 446.47, ALogP 5.06, HBA 5, HBD 4, PSA 102.82, QED 0.2
Compound (SMILES): O=C(NCCCc1ccccc1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: SBBYUKLIZAGFLI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant GST-tagged ERK2 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 356.43, ALogP 3.99, HBA 3, HBD 2, PSA 70.67, QED 0.51
Compound (SMILES): CC(CNC(=O)c1ccc2[nH]nc(-c3ccncc3)c2c1)Oc1ccccc1
InChIKey: DNYVLBDHXAEEAY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant GST-tagged ERK2 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 372.43, ALogP 3.82, HBA 4, HBD 2, PSA 79.9, QED 0.54
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: NBNHPUXLHVMNEK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant GST-tagged ERK2 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 342.4, ALogP 3.6, HBA 3, HBD 2, PSA 70.67, QED 0.58