lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC(c1ccncc1)c1ccc(F)cc1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1
InChIKey: RTADBSPAHNCVJT-WRENHGGMSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 552.49, ALogP 5.47, HBA 4, HBD 1, PSA 54.46, QED 0.44
Compound (SMILES): O=C(NC(c1ccncc1)c1ccc(Cl)cc1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1
InChIKey: GHTSQNCNYKPRQH-WRENHGGMSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 568.94, ALogP 5.99, HBA 4, HBD 1, PSA 54.46, QED 0.4
Compound (SMILES): Cc1cc(C(NC(=O)[C@@H]2CC[C@@H](N3CCOCC3)C[C@H]2c2ccc(Br)cc2)c2ccc(Cl)cc2)ccn1
InChIKey: UGTLPOPMRFSDFF-HFVNIMEJSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 582.97, ALogP 6.3, HBA 4, HBD 1, PSA 54.46, QED 0.37
Compound (SMILES): O=C(NC(c1ccc(Cl)cc1)c1ccncc1Cl)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1
InChIKey: IRIWJXZITBMJPY-WUPXWNJFSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 603.39, ALogP 6.64, HBA 4, HBD 1, PSA 54.46, QED 0.34
Compound (SMILES): O=C(NC(c1ccc(Cl)cc1)c1ccnc(F)c1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1
InChIKey: ABJSOROVZZKJGI-OCYUSGCXSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 0.079 nM (pChEMBL 10.100000381469727)
Descriptors: MW 586.93, ALogP 6.13, HBA 4, HBD 1, PSA 54.46, QED 0.35
Compound (SMILES): O=C(NC(c1ccc(Cl)cc1)c1ccc(F)cn1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1
InChIKey: GZCPBKYTXSPNQJ-OCYUSGCXSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 586.93, ALogP 6.13, HBA 4, HBD 1, PSA 54.46, QED 0.38
Compound (SMILES): O=C(NC(c1ccc(Cl)cc1)c1cnccn1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1
InChIKey: ZYRYGROQEGIXCQ-ZMZXHRNFSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 569.93, ALogP 5.38, HBA 5, HBD 1, PSA 67.35, QED 0.43
Compound (SMILES): O=C(NC(c1ccc(Cl)cc1)c1ncccn1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1
InChIKey: IFBVQKSJPHIBDN-DYXQDRAXSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 569.93, ALogP 5.38, HBA 5, HBD 1, PSA 67.35, QED 0.43
Compound (SMILES): Cc1ccccc1[C@H]1C[C@@H](NCc2ccc(Cl)cc2)CC[C@@H]1C(=O)N1CC(c2ccccc2)(c2ccccc2)C1
InChIKey: IIXUBHOQXODODU-FZCBKRAZSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 549.16, ALogP 7.52, HBA 2, HBD 1, PSA 32.34, QED 0.26
Compound (SMILES): Cc1ccccc1[C@H]1C[C@H](NCc2ccc(Cl)cc2)CC[C@@H]1C(=O)N1CC(c2ccccc2)(c2ccccc2)C1
InChIKey: IIXUBHOQXODODU-PNIVXLCQSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 549.16, ALogP 7.52, HBA 2, HBD 1, PSA 32.34, QED 0.26
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccccc1
InChIKey: UYLZHMAXLJBXOB-FCEKVYKBSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 454.61, ALogP 5.18, HBA 3, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1
InChIKey: FHIVYCWZQDBZIS-FCEKVYKBSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 533.51, ALogP 5.94, HBA 3, HBD 1, PSA 41.57, QED 0.43
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)c1
InChIKey: NRWASCVTZULAQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) after 90 mins by TR-FRET/IMAP fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 479.94, ALogP 3.28, HBA 6, HBD 2, PSA 117.95, QED 0.52
Compound (SMILES): Cc1c(Cc2cccc(NS(N)(=O)=O)c2F)c(=O)oc2cc(OC(=O)N(C)C)c(F)cc12
InChIKey: WBARVJREQICCOV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes incubated for 30 mins post NADPH addition measured after 5 mins by LC/MS/MS analysis
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 467.45, ALogP 2.65, HBA 6, HBD 2, PSA 131.94, QED 0.55
Compound (SMILES): C=CC(=O)N1CC[C@H](N2C(=O)N(c3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: HIGAAWXTGFRHCE-SANMLTNESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 552.68, ALogP 4.01, HBA 7, HBD 1, PSA 88.15, QED 0.46
Compound (SMILES): CC1(C)CC=C(c2cc(CC(=O)NCCCO)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIKey: YXGAVVOMJBANIK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Fluorescence Polarization Competition Assay: A fluorescence polarization competition immunoassay was used to measure compound inhibition of CSF-1R phosphorylation of tyrosine on a synthetic CSF-1R555-568 peptide (SYEGNSYTFIDPTQ). The assay was performed in black 96-well microplates (Cat #42-000-0117, Molecular Devices, Sunnyvale, Calif.). To each well, 5 μL of compound (in 4% DMSO) were mixed with 2 μL of 3.5 nM CSF-1R, 25 mM MgCl2 in assay buffer (100 mM HEPES (hydroxyethylpiperazineethylsodiumsulfonate), pH 7.5, 1 mM DTT (dithiothreitol), 0.01% Tween-20), and 2 μL of 1540 μM peptide in assay buffer. The kinase reaction was initiated by adding 1 μL of 10 mM ATP in assay buffer. The final concentrations in the 10 uL reaction mixture were 100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20, 2% DMSO, 308 μM SYEGNSYTFIDPTQ, 1 mM ATP, 5 mM MgCl2, and 0.7 nM CSF-1R.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 435.53, ALogP 3.17, HBA 5, HBD 4, PSA 130.9, QED 0.47
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(CCO)cc2C2=CCCCC2)n1
InChIKey: TUFVFYQJYMMHMV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 336.4, ALogP 3.03, HBA 4, HBD 3, PSA 101.8, QED 0.78
Compound (SMILES): CC1(C)CC=C(c2cc(CCO)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: JMFAMIHAUCISAL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 364.45, ALogP 3.66, HBA 4, HBD 3, PSA 101.8, QED 0.75
Compound (SMILES): N#Cc1cnc(C(=O)Nc2ccc(CCN3CCOCC3)cc2C2=CCCCC2)[nH]1
InChIKey: UURBEBBVEFUFRK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 405.5, ALogP 3.37, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(CCS(=O)(=O)N3CCOCC3)cc2C2=CCCCC2)n1
InChIKey: FGFCWZPEWPVGHY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Fluorescence Polarization Competition Immunoassay: A fluorescence polarization competition immunoassay was used to measure compound inhibition of CSF-1R phosphorylation of tyrosine on a synthetic CSF-1R555-568 peptide (SYEGNSYTFIDPTQ). The assay was performed in black 96-well microplates (Cat #42-000-0117, Molecular Devices, Sunnyvale, Calif.). To each well, 5 uL of compound (in 4% DMSO) were mixed with 2 uL of 3.5 nM CSF-1R, 25 mM MgCl2 in assay buffer (100 mM HEPES (hydroxyethylpiperazineethylsodiumsulfonate), pH 7.5, 1 mM DTT (dithiothreitol), 0.01% Tween-20), and 2 uL of 1540 uM peptide in assay buffer. The kinase reaction was initiated by adding 1 Î¼L of 10 mM ATP in assay buffer. The final concentrations in the 10 uL reaction mixture were 100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20, 2% DMSO, 308 uM SYEGNSYTFIDPTQ, 1 mM ATP, 5 mM MgCl2, and 0.7 nM CSF-1R. Positive and negative control wells were included on each plate, where 4% DMSO in assay buffer was substituted for the compound; in addition, positive control wells received 1.2 uL of 50 mM EDTA (ethylenediaminetetraacetic acid) before the start of the reaction.
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 469.57, ALogP 2.7, HBA 6, HBD 2, PSA 128.18, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)N(Cc1ccccc1)C[C@@H](O)c1cccc(NC(=O)[C@H](NC(=O)OCc2ccccc2)c2ccccc2)c1
InChIKey: GNUADQAMBDJORV-ROJLCIKYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using [acetyl-C(W8044Eu)-EVNLDAEFK-QSY7] as substrate by TR-FRET assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 609.72, ALogP 6.76, HBA 6, HBD 3, PSA 117.2, QED 0.17
Compound (SMILES): CC(C)(C)OC(=O)N(Cc1ccccc1)C[C@H](O)c1cccc(NC(=O)c2cccc3ccccc23)c1
InChIKey: QHHKHVDYLSMOOG-NDEPHWFRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using [acetyl-C(W8044Eu)-EVNLDAEFK-QSY7] as substrate by TR-FRET assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 496.61, ALogP 6.56, HBA 4, HBD 2, PSA 78.87, QED 0.3
Compound (SMILES): COc1cc2[se]n(CCC3CCN(Cc4ccccc4)CC3)c(=O)c2cc1OC
InChIKey: PGBBHNPZVCTISZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman's method
Measurement: IC50 = 1586 nM (pChEMBL 5.800000190734863)
Descriptors: MW 459.45
Compound (SMILES): COc1cc2[se]n(CCCC3CCN(Cc4ccccc4)CC3)c(=O)c2cc1OC
InChIKey: SPTPBOSWJWYELM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman's method
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 473.48
Compound (SMILES): COc1cc2[se]n(CCCCC3CCN(Cc4ccccc4)CC3)c(=O)c2cc1OC
InChIKey: XATRWWMRLDBURC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman's method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 487.5
Compound (SMILES): COc1cc2c(cc1OC)[Se](=O)N(CCC1CCN(Cc3ccccc3)CC1)C2=O
InChIKey: ISDBEASSBDUORE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman's method
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 475.45
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YSVWFFNZZGLLAI-XNTOLAJGSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of radioligand from human KISS1R transfected in CHO cells
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 1165.32
Compound (SMILES): COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1sc(N)nc1C3
InChIKey: LISKUWZQFNWZBE-LRXVAGHRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillation counting analysis
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 381.55, ALogP 3.43, HBA 5, HBD 1, PSA 51.38, QED 0.89
Compound (SMILES): CC(=O)Nc1nc2c(s1)C[C@H]1[C@H]3Cc4ccc(O)cc4[C@@]1(CCN3CC1CC1)C2
InChIKey: NZRGLJXUWHSZJT-JXHRLWIKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor transfected in CHO cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding after 60 mins by scintillation counting analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 409.56, ALogP 3.5, HBA 5, HBD 2, PSA 65.46, QED 0.81
Compound (SMILES): COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1sc(NC(C)=O)nc1C3
InChIKey: XIASVULWTMGARE-XZDHIHRUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillation counting analysis
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 423.58, ALogP 3.8, HBA 5, HBD 1, PSA 54.46, QED 0.81
Compound (SMILES): CNc1nc2c(s1)C[C@H]1[C@H]3Cc4ccc(OC)cc4[C@@]1(CCN3CC1CC1)C2
InChIKey: CIWUQSYYOVTHJB-JXHRLWIKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillation counting analysis
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 395.57, ALogP 3.89, HBA 5, HBD 1, PSA 37.39, QED 0.85
Compound (SMILES): Br.CNc1nc2c(s1)C[C@H]1[C@H]3Cc4ccc(O)cc4[C@@]1(CCN3CC1CC1)C2
InChIKey: XLSUOTMYDUFLSS-IOQGVJNZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor transfected in CHO cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding after 60 mins by scintillation counting analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 381.55, ALogP 3.58, HBA 5, HBD 2, PSA 48.39, QED 0.85
Compound (SMILES): CC1(C)CC=C(c2cc(CCS(=O)(=O)N3CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIKey: MFJFMWVERXJFRJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 497.62, ALogP 3.33, HBA 6, HBD 2, PSA 128.18, QED 0.6
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)O)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: WHJBTHUQFJGHKS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 378.48, ALogP 4.35, HBA 4, HBD 3, PSA 101.8, QED 0.74
Compound (SMILES): CN(C)CCOC(C)(C)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIKey: VXYBEIXZJGRJPA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 449.6, ALogP 4.94, HBA 5, HBD 2, PSA 94.04, QED 0.6
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)OCCN3CCCC3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: SXHIZYRFWJFSEN-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 475.64, ALogP 5.47, HBA 5, HBD 2, PSA 94.04, QED 0.53
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)OCCN3CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIKey: NIPQEVVSMAZUMD-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT (unknown origin)
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 491.64, ALogP 4.71, HBA 6, HBD 2, PSA 103.27, QED 0.55
Compound (SMILES): COCCNC(C)(C)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIKey: XSZHYGYAHGNIKV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 435.57, ALogP 4.6, HBA 5, HBD 3, PSA 102.83, QED 0.53
Compound (SMILES): COCCN(C)C(C)(C)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIKey: JLYXGCSWHPWBKO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Fluorescence Polarization Competition Assay: A fluorescence polarization competition immunoassay was used to measure compound inhibition of CSF-1R phosphorylation of tyrosine on a synthetic CSF-1R555-568 peptide (SYEGNSYTFIDPTQ). The assay was performed in black 96-well microplates (Cat #42-000-0117, Molecular Devices, Sunnyvale, Calif.). To each well, 5 μL of compound (in 4% DMSO) were mixed with 2 μL of 3.5 nM CSF-1R, 25 mM MgCl2 in assay buffer (100 mM HEPES (hydroxyethylpiperazineethylsodiumsulfonate), pH 7.5, 1 mM DTT (dithiothreitol), 0.01% Tween-20), and 2 μL of 1540 μM peptide in assay buffer. The kinase reaction was initiated by adding 1 μL of 10 mM ATP in assay buffer. The final concentrations in the 10 uL reaction mixture were 100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20, 2% DMSO, 308 μM SYEGNSYTFIDPTQ, 1 mM ATP, 5 mM MgCl2, and 0.7 nM CSF-1R.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 449.6, ALogP 4.94, HBA 5, HBD 2, PSA 94.04, QED 0.6
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)NCCS(C)(=O)=O)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: VTFKMZDPVCECOW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 483.64, ALogP 4, HBA 6, HBD 3, PSA 127.74, QED 0.52
Compound (SMILES): CN(CCS(C)(=O)=O)C(C)(C)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIKey: PMUIXEAPNOBJCH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 497.67, ALogP 4.34, HBA 6, HBD 2, PSA 118.95, QED 0.56
Compound (SMILES): COc1ccc(C2CC2C(=O)Nc2nc3ccc(-c4cn[nH]c4)cc3s2)cc1
InChIKey: TYRRNKNTRGLDAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 390.47, ALogP 4.44, HBA 5, HBD 2, PSA 79.9, QED 0.53
Compound (SMILES): COc1ccc(C)cc1NC(=O)OC1CC23CCCCC2(CC(NCc2ccccc2)C3)C1
InChIKey: DRHPEHMXALZIFC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 448.61, ALogP 6.21, HBA 4, HBD 2, PSA 59.59, QED 0.55
Compound (SMILES): CN(CCCCCCCCCCCCN=C=S)Cc1ccccc1
InChIKey: TVPIXUFRDBHTPB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Irreversible inhibition of recombinant human MAO-A expressed in baculovirus infected BT1 cells using p-tyramine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 346.58, ALogP 6.12, HBA 3, HBD 0, PSA 15.6, QED 0.22
Compound (SMILES): C[C@@H]1CN(CCCc2ccccc2)[C@@H]2CCC[C@]1(c1cccc(O)c1)C2.Cl
InChIKey: OQLWTYUBRVBKAG-JJXQBOQPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 1.61 nM (pChEMBL 8.789999961853027)
Descriptors: MW 349.52, ALogP 5.16, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): N#Cc1ccc(O)[nH]c1=O
InChIKey: BFHKYHMCIAMQIN-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16831
Assay: Binding affinity to human recombinant UP1 expressed in Escherichia coli Rosetta (DE3) by isothermal titration calorimetric analysis
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 136.11, ALogP -0.05, HBA 3, HBD 2, PSA 76.88, QED 0.52
Compound (SMILES): Cc1cc(O)[nH]c(=O)c1C#N
InChIKey: YRGYYQCOWUULNF-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16831
Assay: Binding affinity to human recombinant UP1-R1P binary complex expressed in Escherichia coli Rosetta (DE3) at 50 uM R1P by isothermal titration calorimetric analysis
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 150.14, ALogP 0.26, HBA 3, HBD 2, PSA 76.88, QED 0.56
Compound (SMILES): Cc1c(CNCCO)c(O)[nH]c(=O)c1C#N
InChIKey: NCOCXHNMVOGQNO-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16831
Assay: Binding affinity to human recombinant UP1-inorganic phosphate binary complex expressed in Escherichia coli Rosetta (DE3) by isothermal titration calorimetric analysis
Measurement: Kd = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 223.23, ALogP -0.66, HBA 5, HBD 4, PSA 109.14, QED 0.51
Compound (SMILES): CCn1c(OC)nnc1[C@@H](C)NS(=O)(=O)c1ccc(F)c(Cl)c1
InChIKey: CZEKSFTXHJDYSF-MRVPVSSYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition of S1P3 receptor (unknown origin)
Measurement: Ki = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 362.81, ALogP 2.14, HBA 6, HBD 1, PSA 86.11, QED 0.85
Compound (SMILES): COc1ccc([C@H]2C[C@@H]2C(=O)Nc2nc3ccc(-c4cn[nH]c4)cc3s2)cc1
InChIKey: TYRRNKNTRGLDAB-SJORKVTESA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 390.47, ALogP 4.44, HBA 5, HBD 2, PSA 79.9, QED 0.53
Compound (SMILES): CN(C)Cc1ccc([C@H]2C[C@@H]2C(=O)Nc2nc3ccc(-c4cccnc4)cc3s2)cc1
InChIKey: PGABPPHMLFSKKA-RTWAWAEBSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 428.56, ALogP 5.16, HBA 5, HBD 1, PSA 58.12, QED 0.46
Compound (SMILES): CN(C)Cc1ccc(C2CC2C(=O)Nc2nc3ccc(-c4cn[nH]c4)cc3s2)cc1
InChIKey: WIUYFJQWJMBTCE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 417.54, ALogP 4.49, HBA 5, HBD 2, PSA 73.91, QED 0.48
Compound (SMILES): CN(C)Cc1ccc([C@H]2C[C@@H]2C(=O)Nc2nc3ccc(-c4cn[nH]c4)cc3s2)cc1
InChIKey: WIUYFJQWJMBTCE-MOPGFXCFSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 417.54, ALogP 4.49, HBA 5, HBD 2, PSA 73.91, QED 0.48
Compound (SMILES): CN(C)Cc1cccc([C@H]2C[C@@H]2C(=O)Nc2nc3ccc(-c4cn[nH]c4)cc3s2)c1
InChIKey: USVGUZMPKPIFFV-MOPGFXCFSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 417.54, ALogP 4.49, HBA 5, HBD 2, PSA 73.91, QED 0.48
Compound (SMILES): CCN(CC)Cc1cc([C@H]2C[C@@H]2C(=O)Nc2nc3ccc(-c4cn[nH]c4)cc3s2)ccc1OC
InChIKey: AKDCUCWSQMYOMD-RTWAWAEBSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in human Jurkat cells assessed as inhibition of PLC-gamma1 phosphorylation by immuno-detection assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 475.62, ALogP 5.28, HBA 6, HBD 2, PSA 83.14, QED 0.34
Compound (SMILES): CCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: ANCMAMDWGUIQTE-PROZZQCMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 500.76, ALogP 6.68, HBA 4, HBD 2, PSA 66.76, QED 0.33
Compound (SMILES): CCCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: OHOIXHWNPWXWAQ-RBNDYAJOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 514.79, ALogP 7.07, HBA 4, HBD 2, PSA 66.76, QED 0.31
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCCO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: ZWXRKXDTNZNWAV-RBNDYAJOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 530.79, ALogP 6.05, HBA 5, HBD 3, PSA 86.99, QED 0.23
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCCCl)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: DZZYKCJDLIGXJS-RBNDYAJOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 549.24, ALogP 7.29, HBA 4, HBD 2, PSA 66.76, QED 0.17
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCCBr)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: JGXDFWXYEDYNAR-RBNDYAJOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 593.69, ALogP 7.45, HBA 4, HBD 2, PSA 66.76, QED 0.15
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCCI)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: LLCOYELROSHDIP-RBNDYAJOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 640.69, ALogP 7.49, HBA 4, HBD 2, PSA 66.76, QED 0.11
Compound (SMILES): C=CCCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: JRENORWFQHGEGQ-LULZRBEKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 526.8, ALogP 7.24, HBA 4, HBD 2, PSA 66.76, QED 0.23
Compound (SMILES): C#CCCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: ODBCWOLAUHFTGZ-LULZRBEKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 524.79, ALogP 6.69, HBA 4, HBD 2, PSA 66.76, QED 0.19
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCCCCl)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: PWHWBHISQZPCOY-LULZRBEKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 563.26, ALogP 7.68, HBA 4, HBD 2, PSA 66.76, QED 0.16
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OC/C=C\CCl)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: LCJPRTHZHMHCBE-MZOORMOUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 561.25, ALogP 7.46, HBA 4, HBD 2, PSA 66.76, QED 0.21
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCC#CCl)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: VONPVYODSAGISA-LULZRBEKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 559.23, ALogP 7.25, HBA 4, HBD 2, PSA 66.76, QED 0.17
Compound (SMILES): CCCCCCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: PFSOMHJLZBSMHR-MXMJEZIOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 556.87, ALogP 8.24, HBA 4, HBD 2, PSA 66.76, QED 0.2
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCC3CCCCC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: GEJFJWCVMROOKA-IOSPBWAASA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 568.88, ALogP 8.24, HBA 4, HBD 2, PSA 66.76, QED 0.27
Compound (SMILES): Cc1cc([C@@H](C)Nc2cccc(-c3cc(C)c(C(=O)N[C@@H](C)C(=O)O)c(C)c3)c2)ccc1Cl
InChIKey: KYHUARFFBDLROH-MOPGFXCFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Antagonist activity at human S1P3 receptor expressed in CHO cells assessed as inhibition of agonist-induced calcium mobilization preincubated for 20 mins by Fluo-4/FLIPR method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.99, ALogP 6.31, HBA 3, HBD 3, PSA 78.43, QED 0.38
Compound (SMILES): COC(=O)N1CCC(O)(C#Cc2cccc(C)c2)[C@@H]2CCC[C@@H]21
InChIKey: CZYSQPHLQGQERK-FQZXCLDYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 51.1 nM (pChEMBL 7.289999961853027)
Descriptors: MW 313.4, ALogP 2.72, HBA 3, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): Cc1cccc(C(CC(C)C)C(=O)Nc2ccc(-c3ccnc(C)c3)cc2)c1
InChIKey: BMQXLFXKDZKRAB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 372.51, ALogP 6.13, HBA 2, HBD 1, PSA 41.99, QED 0.57
Compound (SMILES): Cl.O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1cnc2ccccc2c1
InChIKey: VQPIWBZAWVVONF-FJNGYJFXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]NLX from mu opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 2.69 nM (pChEMBL 8.569999694824219)
Descriptors: MW 496.56, ALogP 3.94, HBA 7, HBD 1, PSA 88.96, QED 0.55
Compound (SMILES): Cl.O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccc2ccccc2c1
InChIKey: HHBWAJGBHYXSRU-JZPXTZDQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]NLX from mu opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 225.3 nM (pChEMBL 6.650000095367432)
Descriptors: MW 495.58, ALogP 4.54, HBA 6, HBD 1, PSA 76.07, QED 0.54
Compound (SMILES): Cl.O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccccn1
InChIKey: VKMLFLQRJUVLJO-SIGAGYBKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from delta opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 94.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 445.52, ALogP 2.36, HBA 6, HBD 2, PSA 91.76, QED 0.75
Compound (SMILES): Cl.O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1cccnc1
InChIKey: MSCXJRLECURXBO-SIGAGYBKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from delta opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 445.52, ALogP 2.36, HBA 6, HBD 2, PSA 91.76, QED 0.75
Compound (SMILES): Cl.O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccncc1
InChIKey: UAGFREZZXHZDPX-SIGAGYBKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]NLX from mu opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 445.52, ALogP 2.36, HBA 6, HBD 2, PSA 91.76, QED 0.75
Compound (SMILES): Cl.O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccccc1
InChIKey: KVTXXDFVFOJQHA-PLWHKPGPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]NLX from mu opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 4.34 nM (pChEMBL 8.359999656677246)
Descriptors: MW 444.53, ALogP 2.96, HBA 5, HBD 2, PSA 78.87, QED 0.76
Compound (SMILES): Cl.O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1cc2ccccc2cn1
InChIKey: SUKVRHHPFKXANV-FJNGYJFXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from delta opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 495.58, ALogP 3.51, HBA 6, HBD 2, PSA 91.76, QED 0.58
Compound (SMILES): Cl.O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccc2ccccc2n1
InChIKey: SIRVQLBXVQUOMT-FJNGYJFXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]NLX from mu opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 9.09 nM (pChEMBL 8.039999961853027)
Descriptors: MW 495.58, ALogP 3.51, HBA 6, HBD 2, PSA 91.76, QED 0.58
Compound (SMILES): Cl.O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1cnc2ccccc2c1
InChIKey: BPZUDBSYZDVORJ-FJNGYJFXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]NLX from mu opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 495.58, ALogP 3.51, HBA 6, HBD 2, PSA 91.76, QED 0.58
Compound (SMILES): Cl.O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccc2ccccc2c1
InChIKey: MVBNOOWMGHGPBX-JZPXTZDQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]NLX from mu opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 6.22 nM (pChEMBL 8.210000038146973)
Descriptors: MW 494.59, ALogP 4.12, HBA 5, HBD 2, PSA 78.87, QED 0.57
Compound (SMILES): Cl.O=C(Cc1ccccn1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: HJKDZEFQSQIXGZ-ZHXLFDHXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]NLX from mu opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 459.55, ALogP 2.29, HBA 6, HBD 2, PSA 91.76, QED 0.71
Compound (SMILES): Cl.O=C(CCc1ccccn1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: LPDZKTBSMKNKSH-UEKGEDQBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]NLX from mu opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 473.57, ALogP 2.68, HBA 6, HBD 2, PSA 91.76, QED 0.67
Compound (SMILES): Cl.O=C(CNC(=O)c1ccccn1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: SJWPUJOHFZTKON-KZSISPBFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]NLX from mu opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 502.57, ALogP 1.47, HBA 7, HBD 3, PSA 120.86, QED 0.55
Compound (SMILES): Cl.O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccccn1
InChIKey: TURPSTUJSVTHJV-SIGAGYBKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]NLX from mu opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 446.5, ALogP 2.79, HBA 7, HBD 1, PSA 88.96, QED 0.72
Compound (SMILES): Cl.O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1cccnc1
InChIKey: DSKUUEQBHHDVRV-SIGAGYBKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]NLX from mu opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 446.5, ALogP 2.79, HBA 7, HBD 1, PSA 88.96, QED 0.72
Compound (SMILES): Cl.O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccncc1
InChIKey: AKRJTQADORNPEZ-SIGAGYBKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]NLX from mu opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 5.58 nM (pChEMBL 8.25)
Descriptors: MW 446.5, ALogP 2.79, HBA 7, HBD 1, PSA 88.96, QED 0.72
Compound (SMILES): Cl.O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccccc1
InChIKey: SGBQRJWSKVEUBL-PLWHKPGPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]NLX from mu opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 123.2 nM (pChEMBL 6.909999847412109)
Descriptors: MW 445.52, ALogP 3.39, HBA 6, HBD 1, PSA 76.07, QED 0.73
Compound (SMILES): Cl.O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1cc2ccccc2cn1
InChIKey: BZNSOYGIGCJTTM-FJNGYJFXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]NLX from mu opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 496.56, ALogP 3.94, HBA 7, HBD 1, PSA 88.96, QED 0.55
Compound (SMILES): Cl.O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccc2ccccc2n1
InChIKey: RQGCSDORSZWASO-FJNGYJFXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]NLX from mu opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 496.56, ALogP 3.94, HBA 7, HBD 1, PSA 88.96, QED 0.55
Compound (SMILES): CCOC(=O)NCCCC(=O)NCCc1ccccc1
InChIKey: HTOYBIILVCHURC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant full length C-terminal His-tagged human HDAC2 expressed in baculovirus expression system using fluorogenic substrate by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 278.35, ALogP 1.87, HBA 3, HBD 2, PSA 67.43, QED 0.71
Compound (SMILES): O=C(CCCC(=O)NCCc1ccccc1)NO
InChIKey: MNMBNWINDLRVJD-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 after 30 mins by fluorescence assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 250.3, ALogP 1.02, HBA 3, HBD 3, PSA 78.43, QED 0.5
Compound (SMILES): CCCCCCCCc1ccc(-c2noc([C@@H]3CCCN3C(=N)N)n2)cc1
InChIKey: JUZGDDYZTNXXNG-SFHVURJKSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Scintillation Proximity Assay: SphK activity was measured by a scintillation proximity assay as previously described [1], the disclosure of which is incorporated herein. Briefly, recombinant SphK1 or SphK2 were expressed in Sf9 insect cells, crude homogenates were prepared and incubated in 96 well FlashPlates (Perkin-Elmer) in a buffer containing D-erythro-sphingosine and γ-[33P]ATP. The [33P]S1P product, which adheres to the plate wall, was quantified by scintillation counting. To assay ceramide kinase or diacylglycerol kinases, the recombinant proteins were incubated with γ-[32P]ATP and substrate (C6 ceramide or 1-Ohexadecyl-2-acetyl-sn-glycerol, respectively) and the lipid product, after recovery by organic extraction, was resolved by thin layer chromatography, detected by autoradiography, and quantified by liquid scintillation counting. These assays were performed with and without a fixed concentration of inhibitor and its effect on KM and Vmax determined.
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 369.51, ALogP 4.67, HBA 4, HBD 2, PSA 92.03, QED 0.38
Compound (SMILES): COc1ccc(C2c3c(ccc4ccccc34)OC3N=CN(CCN4CCOCC4)C(=N)C32)cc1OC
InChIKey: KXQOFIBQDVMOOJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) assessed as intracellular calcium level by cell based assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 500.6, ALogP 3.98, HBA 7, HBD 1, PSA 79.61, QED 0.55
Compound (SMILES): Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1Cc1ccccc1.O=C([O-])C(F)(F)F
InChIKey: YSMFSLMPDKIZRB-UHFFFAOYSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as cAMP level after 30 mins by phosphate-buffered saline assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 439.54, ALogP 4.34, HBA 2, HBD 0, PSA 8.29, QED 0.29
Compound (SMILES): Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1C(=O)Cc1ccccc1.[Br-]
InChIKey: TXPZFDWGJMGDRM-UHFFFAOYSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as cAMP level after 30 mins by phosphate-buffered saline assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 467.55, ALogP 4.17, HBA 3, HBD 0, PSA 25.36, QED 0.29
Compound (SMILES): Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1CCCc1ccccc1.O=C([O-])C(F)(F)F
InChIKey: WJQLLUGJFPVODI-UHFFFAOYSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as cAMP level after 30 mins by phosphate-buffered saline assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 467.6, ALogP 4.92, HBA 2, HBD 0, PSA 8.29, QED 0.24
Compound (SMILES): C/C=C/C=C/C=C/CC/C=C/C=C/C(=O)NCC(C)C
InChIKey: KVUKDCFEXVWYBN-FMBIJHKPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-Win55212-2 from human CB1 receptor expressed in CHO cells preincubated for 1 hr followed by radioligand addition measured after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 273.42, ALogP 4.34, HBA 1, HBD 1, PSA 29.1, QED 0.38
Compound (SMILES): O=C1c2ccccc2-n2c1nc1ccc(F)cc1c2=O
InChIKey: DRHLXNRAFXVHOY-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in human U87 MG cells using L-Trp as substrate after 8 hrs
Measurement: IC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 266.23, ALogP 2.07, HBA 4, HBD 0, PSA 51.96, QED 0.49
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(N)cc1O
InChIKey: DZTGIRNXWSZBIM-QURGRASLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 383.43, ALogP 3.89, HBA 7, HBD 3, PSA 130.03, QED 0.45