lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCCCNc1cc(-n2c(Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)nc3ccccc32)ncn1
InChIKey: FITNUKNIUJHPPH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 630.72, ALogP 7.67, HBA 8, HBD 3, PSA 100, QED 0.11
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCCC2COCCN2)ncn1
InChIKey: XPIADKIXMMYTSD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 630.67, ALogP 6.32, HBA 9, HBD 4, PSA 118.02, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCC2CCCN2)ncn1
InChIKey: PTTXMHGPBHSAPT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 600.65, ALogP 6.69, HBA 8, HBD 4, PSA 108.79, QED 0.15
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(N[C@H]2CC[C@H](N)CC2)ncn1
InChIKey: REZFVUNAFUHYBW-YHBQERECSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 1722 nM (pChEMBL 5.760000228881836)
Descriptors: MW 600.65, ALogP 6.82, HBA 8, HBD 4, PSA 122.78, QED 0.16
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NC2CCN(C)CC2)ncn1
InChIKey: QQVLIPDYPZXRET-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 600.65, ALogP 6.64, HBA 8, HBD 3, PSA 100, QED 0.19
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCc2ccccn2)ncn1
InChIKey: GLYDCPPHXDVIKA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 608.63, ALogP 7.19, HBA 8, HBD 3, PSA 109.65, QED 0.16
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(N2CCOCC2)ncn1
InChIKey: GGEALBVZDVXUND-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 573.58, ALogP 5.98, HBA 8, HBD 2, PSA 97.2, QED 0.26
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCN2CCN(C)CC2)ncn1
InChIKey: DUSWCXDALWVDSK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 629.69, ALogP 5.8, HBA 9, HBD 3, PSA 103.24, QED 0.19
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCCN2CCN(C)CC2)ncn1
InChIKey: FILQIUCXPQZUON-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 643.72, ALogP 6.19, HBA 9, HBD 3, PSA 103.24, QED 0.16
Compound (SMILES): Oc1cccc(-c2c(-c3ccncc3)nn3c(-c4ccc(N[C@H]5CN6CCC5CC6)cc4)ccnc23)c1
InChIKey: GMJUHMVIMKBELC-SANMLTNESA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 488.6, ALogP 5.34, HBA 7, HBD 2, PSA 78.58, QED 0.35
Compound (SMILES): Oc1cccc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5C[C@@H]6C[C@H]5CN6)cc4)ccnc23)c1
InChIKey: ISWMSPMQTFQNOK-GMAHTHKFSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 460.54, ALogP 4.38, HBA 7, HBD 2, PSA 78.58, QED 0.41
Compound (SMILES): Cc1cc(N2C[C@@H]3C[C@H]2CN3)ccc1-c1ccnc2c(-c3cccc(O)c3)c(-c3ccncc3)nn12
InChIKey: NHSOOSWIKATDPJ-GMAHTHKFSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 < 0.32 nM (pChEMBL 9.494999885559082)
Descriptors: MW 474.57, ALogP 4.69, HBA 7, HBD 2, PSA 78.58, QED 0.39
Compound (SMILES): CN(C)CCc1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cc1
InChIKey: ADDMFZVXYOSSRB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 529.57, ALogP 6.44, HBA 5, HBD 1, PSA 62.53, QED 0.26
Compound (SMILES): CN(C)Cc1ccccc1-c1cnn2c(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccnc12
InChIKey: ZREJACCVQDDLSA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 515.54, ALogP 6.4, HBA 5, HBD 1, PSA 62.53, QED 0.28
Compound (SMILES): CN(C)Cc1cccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)c1
InChIKey: YNTFITDLPCWGGI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 515.54, ALogP 6.4, HBA 5, HBD 1, PSA 62.53, QED 0.28
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(O)cc12)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: FEYCSGXJKLRPJH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated hydrolysis of [3H]AEA in rat brain membrane
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.43, ALogP 3.36, HBA 4, HBD 3, PSA 84.49, QED 0.59
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(O)cc12)N1CCN(Cc2ccccn2)CC1
InChIKey: UNNCONODDKFEGJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated hydrolysis of [3H]AEA in rat brain membrane
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 379.46, ALogP 2.34, HBA 4, HBD 3, PSA 84.49, QED 0.64
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(O)cc12)N1CCN(Cc2ccc3ccccc3n2)CC1
InChIKey: SWLPZDSHBZDWFT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated hydrolysis of [3H]AEA in rat brain membrane
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 429.52, ALogP 3.49, HBA 4, HBD 3, PSA 84.49, QED 0.45
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)C2CCCCC2)c1
InChIKey: GXTDQLURQNZTDH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK293A cells assessed as inhibition of glutamate-induced calcium flux
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.43, ALogP 4.47, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)C2CCCC2)c1
InChIKey: SPGGHDQFLWNSLG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK293A cells assessed as inhibition of glutamate-induced calcium flux
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 338.41, ALogP 4.08, HBA 3, HBD 2, PSA 67.43, QED 0.86
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)C2CCC2)c1
InChIKey: GNJQUZYUOZJJOZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK293A cells assessed as inhibition of glutamate-induced calcium flux
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.38, ALogP 3.69, HBA 3, HBD 2, PSA 67.43, QED 0.88
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)C2CC2)c1
InChIKey: XANXILXHRBBCAG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK293A cells assessed as inhibition of glutamate-induced calcium flux
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.35, ALogP 3.3, HBA 3, HBD 2, PSA 67.43, QED 0.89
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)C(C)C)c1
InChIKey: MIGLASJGAIKZQD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK293A cells assessed as inhibition of glutamate-induced calcium flux
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.37, ALogP 3.54, HBA 3, HBD 2, PSA 67.43, QED 0.89
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(C)=O)c1
InChIKey: GECAYOSQSVQYCM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK293A cells assessed as inhibition of glutamate-induced calcium flux
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.32, ALogP 2.91, HBA 3, HBD 2, PSA 67.43, QED 0.91
Compound (SMILES): COc1cc(C(=O)N2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(OC)c1OC
InChIKey: LNUFLBXUQBLZHK-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P54283
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 566.65, ALogP 5.67, HBA 5, HBD 0, PSA 68.31, QED 0.28
Compound (SMILES): COc1cc(CN2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(OC)c1OC
InChIKey: KMJUKMWZQZRWHI-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P54283
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 552.66, ALogP 6.03, HBA 5, HBD 0, PSA 51.24, QED 0.26
Compound (SMILES): O=C(CCCCC(c1ccccc1)c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: YBINNPIWNMGBFX-NTCAYCPXSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P54283
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 452.64, ALogP 6.24, HBA 2, HBD 0, PSA 23.55, QED 0.34
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(C3CCCC3(C)C)CC2)c2ccccc21
InChIKey: RPHDOCBCOFZZFY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 384.52, ALogP 2.76, HBA 5, HBD 1, PSA 59.27, QED 0.88
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(C3CCC(C)(C)CC3)CC2)c2ccccc21
InChIKey: SOBAXTKZXCMWII-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 398.55, ALogP 3.15, HBA 5, HBD 1, PSA 59.27, QED 0.86
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(C3CCC(C(C)C)CC3)CC2)c2ccccc21
InChIKey: LRZFEWAQPXYWOH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 412.58, ALogP 3.4, HBA 5, HBD 1, PSA 59.27, QED 0.82
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(C3CCC(C(C)(C)C)CC3)CC2)c2ccccc21
InChIKey: BSJAIRJURHYEBB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 426.61, ALogP 3.79, HBA 5, HBD 1, PSA 59.27, QED 0.81
Compound (SMILES): O=C(C[C@H]1C/C=C/CCCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1
InChIKey: VJOZJBFMGBVMBJ-TYFFLDAKSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q15465
Assay: Binding affinity to recombinant Shh N-terminal peptide by surface plasma resonance
Measurement: Kd = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 468.98, ALogP 4.49, HBA 4, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): O=C(O)CCCS
InChIKey: DTRIDVOOPAQEEL-UHFFFAOYSA-N
Target: Succinyl-diaminopimelate desuccinylase (SINGLE PROTEIN), Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)
UniProt: P44514
Assay: Inhibition of Haemophilus influenzae recombinant DapE
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 120.17, ALogP 0.78, HBA 2, HBD 2, PSA 37.3, QED 0.54
Compound (SMILES): CC(C)=CCc1cc2c(cc1O)OC[C@@]1(O)c3ccc4c(c3O[C@@H]21)C=CC(C)(C)O4
InChIKey: CMHGFGMNRHHGSN-UKILVPOCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as p-nitrophenol production
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 406.48, ALogP 4.8, HBA 5, HBD 2, PSA 68.15, QED 0.7
Compound (SMILES): CC(C)=CCc1cc2c(cc1O)O[C@H]1c3ccc(O)c(CC=C(C)C)c3OC[C@@H]21
InChIKey: SAXBNTXROWQAKX-CPJSRVTESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as p-nitrophenol production
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 392.5, ALogP 5.72, HBA 4, HBD 2, PSA 58.92, QED 0.65
Compound (SMILES): CC(C)=CCc1cc2c(cc1O)O[C@H]1c3ccc(O)cc3OC[C@@H]21
InChIKey: AZLNYSCXKUKIRV-JXFKEZNVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as p-nitrophenol production
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.38, ALogP 4.22, HBA 4, HBD 2, PSA 58.92, QED 0.81
Compound (SMILES): Cc1cn(Cc2ccc(F)cc2F)c2c(-c3cc(NS(C)(=O)=O)on3)cc(F)cc12
InChIKey: WOEFCRFMQMIBKX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 17850 nM (pChEMBL 4.75)
Descriptors: MW 435.43, ALogP 4.44, HBA 5, HBD 1, PSA 77.13, QED 0.5
Compound (SMILES): CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2cccc3c2OCCO3)c1
InChIKey: CVJPIIHCIDASSV-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG6
Assay: Inhibition of N-terminal His-tagged mouse recombinant CARM1 expressed in Sf9 cells by microbeta counting
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 489.5, ALogP 2.9, HBA 7, HBD 3, PSA 89.44, QED 0.4
Compound (SMILES): CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2cc(F)ccc2OC)c1
InChIKey: BWVNEUKPDZHUIO-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG6
Assay: Inhibition of N-terminal His-tagged mouse recombinant CARM1 expressed in Sf9 cells by microbeta counting
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 479.48, ALogP 3.28, HBA 6, HBD 3, PSA 80.21, QED 0.31
Compound (SMILES): CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC(F)(F)F)c1
InChIKey: CGHYVYWFJZTCTO-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG6
Assay: Inhibition of N-terminal His-tagged mouse recombinant CARM1 expressed in Sf9 cells by microbeta counting
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 515.46, ALogP 4.03, HBA 6, HBD 3, PSA 80.21, QED 0.28
Compound (SMILES): CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2N)c1
InChIKey: MWQMYWYAOGIVAO-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG6
Assay: Inhibition of N-terminal His-tagged mouse recombinant CARM1 expressed in Sf9 cells by microbeta counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.48, ALogP 2.71, HBA 6, HBD 4, PSA 97, QED 0.3
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(/C=N/O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: GCYZHONUJBNDJH-UXEVJXGNSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of HBV subgenotype D3 [3H]-myr-preS1 (2 to 48 residues) peptide binding to human NTCP in HEK293 cells preincubated for 5 mins followed by substrate addition and measured after 10 mins using by microplate scintillation counter analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 455.73, ALogP 7.46, HBA 3, HBD 2, PSA 52.82, QED 0.2
Compound (SMILES): O=C(C1=C(c2ccc(CCCOc3cc(F)ccc3Br)cc2)CCNC1)N(Cc1ccccc1Cl)C1CC1
InChIKey: GNQKDXQPKKYVIX-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using Dabcyl-ERNIef:LSFP-EDANS as substrate incubated for 40 mins by FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 597.96, ALogP 7.19, HBA 3, HBD 1, PSA 41.57, QED 0.25
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(Cc4cccc(Cl)c4Cl)C4CC4)CNCC3)cc2)c(Cl)c1
InChIKey: FMTLMIDADBADOY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 620.4, ALogP 8, HBA 4, HBD 1, PSA 50.8, QED 0.23
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCO)ncn1
InChIKey: HHVUDVWMACNSOB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 547.54, ALogP 5.54, HBA 8, HBD 4, PSA 116.99, QED 0.2
Compound (SMILES): COCCNc1cc(-n2c(Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)nc3ccccc32)ncn1
InChIKey: WLXHZMYOVDOALX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 561.57, ALogP 6.2, HBA 8, HBD 3, PSA 105.99, QED 0.18
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(C)c(Nc3nc4ccccc4n3-c3cc(N)ncn3)c2)c1
InChIKey: SEEFGSATQFGPPG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 449.52, ALogP 5.01, HBA 7, HBD 3, PSA 110.75, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(C)C)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: OYFMIXVMTCYDNY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 477.57, ALogP 5.83, HBA 7, HBD 3, PSA 110.75, QED 0.28
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(C)(C)C)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: ZVIKAJOZJVAHPH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 491.6, ALogP 6, HBA 7, HBD 3, PSA 110.75, QED 0.28
Compound (SMILES): Oc1cccc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5C[C@@H]6C[C@H]5CN6)cc4F)ccnc23)c1
InChIKey: BNFCWDYUUFZZDC-FPOVZHCZSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 < 0.32 nM (pChEMBL 9.494999885559082)
Descriptors: MW 478.53, ALogP 4.52, HBA 7, HBD 2, PSA 78.58, QED 0.4
Compound (SMILES): Oc1cccc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5C[C@@H]6C[C@H]5CN6)cc4Cl)ccnc23)c1
InChIKey: QAIFKOURADMRAF-FPOVZHCZSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 < 0.32 nM (pChEMBL 9.494999885559082)
Descriptors: MW 494.99, ALogP 5.03, HBA 7, HBD 2, PSA 78.58, QED 0.36
Compound (SMILES): Oc1cc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5C[C@@H]6C[C@H]5CN6)cc4)ccnc23)ccc1F
InChIKey: KRSYZLFRSXTAHG-UNMCSNQZSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 < 0.32 nM (pChEMBL 9.494999885559082)
Descriptors: MW 478.53, ALogP 4.52, HBA 7, HBD 2, PSA 78.58, QED 0.4
Compound (SMILES): CN(C)Cc1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cc1
InChIKey: AIWJVLQNYNCDSL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 515.54, ALogP 6.4, HBA 5, HBD 1, PSA 62.53, QED 0.28
Compound (SMILES): O=C(Nc1cccc(-c2ccnc3c(-c4ccc(CN5CCCC5)cc4)cnn23)c1)c1cccc(C(F)(F)F)c1
InChIKey: APMUVXPIJNPXQE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 541.58, ALogP 6.93, HBA 5, HBD 1, PSA 62.53, QED 0.25
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnn4c(-c5cccc(NC(=O)c6cccc(C(F)(F)F)c6)c5)ccnc34)cc2)CC1
InChIKey: BUZOTBWJKYSTEL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 570.62, ALogP 6.08, HBA 6, HBD 1, PSA 65.77, QED 0.27
Compound (SMILES): O=C(Nc1cccc(-c2ccnc3c(-c4cccnc4)cnn23)c1)c1cccc(C(F)(F)F)c1
InChIKey: UAQFLCCYSVWUFS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 459.43, ALogP 5.73, HBA 5, HBD 1, PSA 72.18, QED 0.37
Compound (SMILES): COCC(=O)Nc1cccc(NC(=O)c2ccccc2OC)c1
InChIKey: WJHQSJBSAUGXAK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK293A cells assessed as inhibition of glutamate-induced calcium flux
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 314.34, ALogP 2.53, HBA 4, HBD 2, PSA 76.66, QED 0.86
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1cccc(Cl)c1
InChIKey: IKCXGGCLQZZTJZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK293A cells assessed as inhibition of glutamate-induced calcium flux
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 385.25, ALogP 5.5, HBA 2, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2cccc(Cl)c2)c1)c1cccc(Cl)c1
InChIKey: JKHBACOFQDYETG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK293A cells assessed as inhibition of glutamate-induced calcium flux
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.25, ALogP 5.5, HBA 2, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2cccc(Cl)c2)c1)c1ccc(Cl)cc1
InChIKey: MXTYRBVHMBOYGQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK293A cells assessed as inhibition of glutamate-induced calcium flux
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.25, ALogP 5.5, HBA 2, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccc(Cl)c(Cl)c2)c1)c1cccc(Cl)c1
InChIKey: DSRGAXFTXUUTSR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK293A cells assessed as inhibition of glutamate-induced calcium flux
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.7, ALogP 6.15, HBA 2, HBD 2, PSA 58.2, QED 0.53
Compound (SMILES): O=C(CCCCC(c1ccc(F)cc1)c1ccc(F)cc1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: HQRVILVXQIGODC-RMKNXTFCSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P54283
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 488.62, ALogP 6.51, HBA 2, HBD 0, PSA 23.55, QED 0.3
Compound (SMILES): COc1ccc(/C=C/CN2CCN(C(=O)CCCCC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: WAGKNCTULDCRRT-ZHACJKMWSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P54283
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 482.67, ALogP 6.25, HBA 3, HBD 0, PSA 32.78, QED 0.3
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C(=O)CCCCC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: IZKYUKHROWESFM-DYTRJAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P54283
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 496.65, ALogP 5.77, HBA 3, HBD 0, PSA 49.85, QED 0.26
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(C3CCC(C)(C)CC3(C)C)CC2)c2ccccc21
InChIKey: VDOBZFFHOXPQEY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 426.61, ALogP 3.79, HBA 5, HBD 1, PSA 59.27, QED 0.81
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(C3CCC(c4ccccc4)CC3)CC2)c2ccccc21
InChIKey: RGMDBHIVIDBPLQ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 446.6, ALogP 3.91, HBA 5, HBD 1, PSA 59.27, QED 0.65
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(C3CCC4CCCCC4C3)CC2)c2ccccc21
InChIKey: MBHKGHDNJWASRA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 424.59, ALogP 3.54, HBA 5, HBD 1, PSA 59.27, QED 0.82
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(C3CC4CCC3C4)CC2)c2ccccc21
InChIKey: HPUKHZULLSYZHF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 382.51, ALogP 2.37, HBA 5, HBD 1, PSA 59.27, QED 0.88
Compound (SMILES): COc1ccc2c(c1CC=C(C)C)O[C@H]1c3cc(CC=C(C)C)c(O)cc3OC[C@@]21O
InChIKey: OOAXWUFECWLVEQ-IZZNHLLZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as p-nitrophenol production
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 422.52, ALogP 5.13, HBA 5, HBD 2, PSA 68.15, QED 0.65
Compound (SMILES): O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCOCC1
InChIKey: WURORWMCWDGYBQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 336.36, ALogP 1.81, HBA 7, HBD 1, PSA 90.62, QED 0.6
Compound (SMILES): O=c1[nH]c2cnc(-n3cnc4cc(C(F)(F)F)ccc43)nc2n1C1CCOCC1
InChIKey: ZPKZKZHOCOFPQU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 404.35, ALogP 2.83, HBA 7, HBD 1, PSA 90.62, QED 0.55
Compound (SMILES): O=c1[nH]c2cnc(-n3cnc4ccc(C(F)(F)F)cc43)nc2n1C1CCOCC1
InChIKey: VVFYORVEGPBUFQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 404.35, ALogP 2.83, HBA 7, HBD 1, PSA 90.62, QED 0.55
Compound (SMILES): O=c1[nH]c2cnc(-n3cnc4ccc(F)cc43)nc2n1C1CCOCC1
InChIKey: CZBNYTJYQPWJEF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 354.35, ALogP 1.95, HBA 7, HBD 1, PSA 90.62, QED 0.59
Compound (SMILES): CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCC2CCCCC2)c1
InChIKey: QQZTVOYBNMHDNQ-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG6
Assay: Inhibition of N-terminal His-tagged mouse recombinant CARM1 expressed in Sf9 cells by microbeta counting
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 437.51, ALogP 3.51, HBA 5, HBD 3, PSA 70.98, QED 0.53
Compound (SMILES): CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2nc3ccccc3n2C)c1
InChIKey: SHWXIBNHWAGZQI-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG6
Assay: Inhibition of N-terminal His-tagged mouse recombinant CARM1 expressed in Sf9 cells by microbeta counting
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 485.51, ALogP 3.02, HBA 7, HBD 3, PSA 88.8, QED 0.32
Compound (SMILES): CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2nc3ccccc3[nH]2)c1
InChIKey: XCYBGONTYDYPCS-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG6
Assay: Inhibition of N-terminal His-tagged mouse recombinant CARM1 expressed in Sf9 cells by microbeta counting
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 471.49, ALogP 3.01, HBA 6, HBD 4, PSA 99.66, QED 0.28
Compound (SMILES): CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCCc2c[nH]c3ccccc23)c1
InChIKey: CTIJHIXSHKHOPF-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG6
Assay: Inhibition of N-terminal His-tagged mouse recombinant CARM1 expressed in Sf9 cells by microbeta counting
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 484.53, ALogP 3.65, HBA 5, HBD 4, PSA 86.77, QED 0.26
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(COC(=O)COc3cc(C(C)C)ccc3C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: NLKTXLWBDUQNOJ-OBUBBOKUSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium BoNT/A protease light chain
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 632.97, ALogP 10.06, HBA 4, HBD 1, PSA 55.76, QED 0.24
Compound (SMILES): Cc1c(C)n(C[C@H]2C[C@@H]2C)c2c(OCc3ccc(F)cc3)nncc12
InChIKey: NXPLYKRKIFPEOA-BLLLJJGKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 assessed as ratio of IC50 at 0 mins to IC50 at 10 mins using 7-benzyloxyquinoline substrate
Measurement: IC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 339.41, ALogP 4.42, HBA 4, HBD 0, PSA 39.94, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(OC(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: GLDQJVYQRVZJIH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 501.5, ALogP 5.3, HBA 8, HBD 3, PSA 119.98, QED 0.28
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(Br)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: JCBOASBUXVOTSK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 514.39, ALogP 5.46, HBA 7, HBD 3, PSA 110.75, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: LAXDODUPLVBDLC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 503.49, ALogP 5.72, HBA 7, HBD 3, PSA 110.75, QED 0.28
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(Cl)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: PEZXRLMFGPTMLG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 469.94, ALogP 5.36, HBA 7, HBD 3, PSA 110.75, QED 0.32
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4cccc(O)c4)c(-c4ccncc4)nn23)cc1
InChIKey: MZPDPRITYJNRSG-ZEQRLZLVSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 474.57, ALogP 4.72, HBA 7, HBD 1, PSA 69.79, QED 0.41
Compound (SMILES): Cc1cc(N2C[C@@H]3C[C@H]2CN3C)ccc1-c1ccnc2c(-c3cccc(O)c3)c(-c3ccncc3)nn12
InChIKey: RRSJWNKMMLAHOA-ZEQRLZLVSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 < 0.32 nM (pChEMBL 9.494999885559082)
Descriptors: MW 488.6, ALogP 5.03, HBA 7, HBD 1, PSA 69.79, QED 0.38
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4cccc(O)c4)c(-c4ccncc4)nn23)c(F)c1
InChIKey: BBYIZUORJHYAIY-VXKWHMMOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 < 0.32 nM (pChEMBL 9.494999885559082)
Descriptors: MW 492.56, ALogP 4.86, HBA 7, HBD 1, PSA 69.79, QED 0.39
Compound (SMILES): Nc1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cn1
InChIKey: UXQZKYRXGWLYAD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 474.45, ALogP 5.31, HBA 6, HBD 2, PSA 98.2, QED 0.37
Compound (SMILES): CN(C)CCNc1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cn1
InChIKey: SOMNTMFCUYIBSJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 545.57, ALogP 5.7, HBA 7, HBD 2, PSA 87.45, QED 0.26
Compound (SMILES): CN1CCN(c2ccc(-c3cnn4c(-c5cccc(NC(=O)c6cccc(C(F)(F)F)c6)c5)ccnc34)cn2)CC1
InChIKey: DNDVGFIEWOHGAH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 557.58, ALogP 5.48, HBA 7, HBD 1, PSA 78.66, QED 0.31
Compound (SMILES): O=C(Nc1cccc(-c2ccnc3c(-c4cnc(N5CCOCC5)nc4)cnn23)c1)c1cccc(C(F)(F)F)c1
InChIKey: QKFNOCRNIKWHQY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells
Measurement: IC50 = 941 nM (pChEMBL 6.03000020980835)
Descriptors: MW 545.53, ALogP 4.96, HBA 8, HBD 1, PSA 97.54, QED 0.33
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2cccc(Cl)c2)c1)c1cccc(F)c1
InChIKey: QDDMDAZNHLSVNM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK293A cells assessed as inhibition of glutamate-induced calcium flux
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.8, ALogP 4.98, HBA 2, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2cccc(Cl)c2)c1)c1ccc(F)cc1
InChIKey: KCJLEXFFDQUJTC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK293A cells assessed as inhibition of glutamate-induced calcium flux
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.8, ALogP 4.98, HBA 2, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1)c1cccc(Cl)c1
InChIKey: DXSPGJFVYAHASL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK293A cells assessed as inhibition of glutamate-induced calcium flux
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.8, ALogP 5.86, HBA 2, HBD 2, PSA 58.2, QED 0.56
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3cccc(Cl)c3)c2)c1
InChIKey: KZXMFJORGLUXJN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK293A cells assessed as inhibition of glutamate-induced calcium flux
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.83, ALogP 5.15, HBA 2, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1)c1cccc(Cl)c1
InChIKey: MWLCMCFKBMZVSF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK293A cells assessed as inhibition of glutamate-induced calcium flux
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.81, ALogP 4.57, HBA 4, HBD 2, PSA 76.66, QED 0.68
Compound (SMILES): O=C(CCCCC(c1ccccc1)c1ccccc1)N1CCN(C/C=C/c2cccc3c2OCO3)CC1
InChIKey: LGXAWLJVAUTPNN-MHWRWJLKSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P54283
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 496.65, ALogP 5.97, HBA 4, HBD 0, PSA 42.01, QED 0.32
Compound (SMILES): O=C(/C=C/c1cccc2c1OCO2)N1CCN(C(=O)CCCCC(c2ccccc2)c2ccccc2)CC1
InChIKey: OSSCZDSNGZNJLN-VHEBQXMUSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P54283
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 510.63, ALogP 5.49, HBA 4, HBD 0, PSA 59.08, QED 0.28
Compound (SMILES): Nc1ccc(/C=C/C(=O)N2CCN(C(=O)CCCCC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: SGBSGHFCOPKJPE-LVZFUZTISA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P54283
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 481.64, ALogP 5.35, HBA 3, HBD 1, PSA 66.64, QED 0.25
Compound (SMILES): CCN(CC)CCNC(=O)c1[nH]c2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1C
InChIKey: PBDWKKSYCSLCRJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 in human SKBR3 cells by HTRF assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 525.03, ALogP 5.45, HBA 6, HBD 3, PSA 95.17, QED 0.24
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(CC3CCC3)CC2)c2ccccc21
InChIKey: NPWBAKHVQNZFLT-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 356.47, ALogP 1.99, HBA 5, HBD 1, PSA 59.27, QED 0.89
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(CC3CCCCC3)CC2)c2ccccc21
InChIKey: QVMAZSAMKIHHHL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 1883 nM (pChEMBL 5.71999979019165)
Descriptors: MW 384.52, ALogP 2.77, HBA 5, HBD 1, PSA 59.27, QED 0.86
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(CCC(C)C)CC2)c2ccccc21
InChIKey: TUWMWDMSXAMIKI-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 1118 nM (pChEMBL 5.949999809265137)
Descriptors: MW 358.49, ALogP 2.23, HBA 5, HBD 1, PSA 59.27, QED 0.86
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(CCCC(C)C)CC2)c2ccccc21
InChIKey: CRRZULOSODRDQQ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 372.51, ALogP 2.62, HBA 5, HBD 1, PSA 59.27, QED 0.81
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(CCC(C)(C)C)CC2)c2ccccc21
InChIKey: DOGYUXXGMZAOPV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 2707 nM (pChEMBL 5.570000171661377)
Descriptors: MW 372.51, ALogP 2.62, HBA 5, HBD 1, PSA 59.27, QED 0.88
Compound (SMILES): O=C(OC[C@@H](O)[C@@H](O)COC(=O)/C(Cc1ccc(O)cc1)=N\O)/C(Cc1ccc(O)cc1)=N\O
InChIKey: BXRQJOBHKCDAJW-KMMADPOHSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 476.44, ALogP 0.35, HBA 12, HBD 6, PSA 198.7, QED 0.11
Compound (SMILES): O=c1[nH]c2cnc(-n3cnc4ccc(Cl)cc43)nc2n1C1CCOCC1
InChIKey: AVUNZQVPUJFUDR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 370.8, ALogP 2.46, HBA 7, HBD 1, PSA 90.62, QED 0.58
Compound (SMILES): N#Cc1ccc2ncn(-c3ncc4[nH]c(=O)n(C5CCOCC5)c4n3)c2c1
InChIKey: XNHDUPKWQUTNRA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 361.37, ALogP 1.68, HBA 8, HBD 1, PSA 114.41, QED 0.58
Compound (SMILES): O=c1[nH]c2cnc(-n3cnc4ccc(F)cc43)nc2n1Cc1cccc(F)c1F
InChIKey: QXLJDDRYEUTLQD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 396.33, ALogP 2.92, HBA 6, HBD 1, PSA 81.39, QED 0.51
Compound (SMILES): N#Cc1ccc2ncn(-c3ncc4[nH]c(=O)n(Cc5cccc(F)c5F)c4n3)c2c1
InChIKey: QXLMRXPZIZEHMX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 403.35, ALogP 2.66, HBA 7, HBD 1, PSA 105.18, QED 0.5
Compound (SMILES): O=c1[nH]c2cnc(-n3cnc4ccc(F)cc43)nc2n1Cc1c(F)cccc1F
InChIKey: PLBIOPHLHUUMDK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 396.33, ALogP 2.92, HBA 6, HBD 1, PSA 81.39, QED 0.51
Compound (SMILES): CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2cccc3ccccc23)c1
InChIKey: VODCHRGJIRFVGV-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG6
Assay: Inhibition of N-terminal His-tagged mouse recombinant CARM1 expressed in Sf9 cells by microbeta counting
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 481.52, ALogP 4.28, HBA 5, HBD 3, PSA 70.98, QED 0.31
Compound (SMILES): CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2c(OC)ccc3ccccc23)c1
InChIKey: FRELWJNLIPWVFB-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG6
Assay: Inhibition of N-terminal His-tagged mouse recombinant CARM1 expressed in Sf9 cells by microbeta counting
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 511.55, ALogP 4.29, HBA 6, HBD 3, PSA 80.21, QED 0.28
Compound (SMILES): CNCCNCc1cc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC)ccc1F
InChIKey: BWKYDBKPOJUVGC-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG6
Assay: Inhibition of N-terminal His-tagged mouse recombinant CARM1 expressed in Sf9 cells by microbeta counting
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 479.48, ALogP 3.28, HBA 6, HBD 3, PSA 80.21, QED 0.31
Compound (SMILES): CNCCNCc1cc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC)ccc1C
InChIKey: WTCATQDTNBNAPE-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG6
Assay: Inhibition of N-terminal His-tagged mouse recombinant CARM1 expressed in Sf9 cells by microbeta counting
Measurement: IC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 475.52, ALogP 3.45, HBA 6, HBD 3, PSA 80.21, QED 0.39
Compound (SMILES): COc1cc2oc3cc(O)c(OC)c(CC=C(C)C)c3c(=O)c2c2c1CC(O)C(C)(C)O2
InChIKey: GPNDGLHOWXPANW-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of nuclear factor NF-kappa-B p65 subunit after 1 hr by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 440.49, ALogP 4.25, HBA 7, HBD 2, PSA 98.36, QED 0.46