lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CCN(CCc2ccc(N3CCC(N4CCCC4)CC3)cc2)C1
InChIKey: XPRMMXSSYNEQNJ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of His-tagged L3MBTL1 (unknown origin) using H4K20Me1 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 341.5, ALogP 2.57, HBA 4, HBD 0, PSA 26.79, QED 0.82
Compound (SMILES): c1cc(N2CCC(N3CCCC3)CC2)ccc1CCN1CCC1
InChIKey: FFZGWBSRYWDJRA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of His-tagged L3MBTL1 (unknown origin) using H4K20Me1 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 313.49, ALogP 3, HBA 3, HBD 0, PSA 9.72, QED 0.83
Compound (SMILES): FC1(F)CN(CCc2ccc(N3CCC(N4CCCC4)CC3)cc2)C1
InChIKey: AEYVAJNKQKQKNS-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of His-tagged L3MBTL3 (unknown origin) using H4K20Me2 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 349.47, ALogP 3.24, HBA 3, HBD 0, PSA 9.72, QED 0.81
Compound (SMILES): OCC1(CO)CN(CCc2ccc(N3CCC(N4CCCC4)CC3)cc2)C1
InChIKey: UQWZXIGMFNPJOM-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Inhibition of CBX7 (8 to 62) (unknown origin) expressed in Escherichia coli BL21 Rosetta DE3 using H3K9Me3 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.54, ALogP 1.58, HBA 5, HBD 2, PSA 50.18, QED 0.76
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1
InChIKey: NPUXORBZRBIOMQ-RUZDIDTESA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant human full-length N-terminal His-tagged SK2 expressed in baculovirus infected Sf9 insect cells using Sph as substrate measured after 30 mins in presence of [gamma32P]ATP by Cerenkov counting analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 465.62, ALogP 4.5, HBA 5, HBD 1, PSA 66.84, QED 0.5
Compound (SMILES): Cc1ccc(-c2ncc(OC[C@@H]3CCNC3)cc2-c2ccc(C#N)cc2)cc1
InChIKey: IQVDLEXWAPYWDT-LJQANCHMSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli using histone H3(1-21)K4(Me1) biotin peptide as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 369.47, ALogP 4.58, HBA 4, HBD 1, PSA 57.94, QED 0.71
Compound (SMILES): CCCCCc1cc(OC(=O)c2c(O)cc(O)cc2CCCCC)cc(O)c1C(=O)O
InChIKey: BEFYPHLCGVCBFF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.5, ALogP 5.19, HBA 6, HBD 4, PSA 124.29, QED 0.22
Compound (SMILES): COc1cc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc(OC)c1OC
InChIKey: YMFWMHNWDMYUDT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 18782 nM (pChEMBL 4.730000019073486)
Descriptors: MW 371.82, ALogP 4.57, HBA 6, HBD 1, PSA 65.5, QED 0.68
Compound (SMILES): Cc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1
InChIKey: QJJBNCHSWFGXML-KEKPKEOLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression of GR in human whole blood assessed as inhibition of LPS-induced TNF-alpha release preincubated for 45 mins followed by LPS addition after 18 hrs by AlphaLISA method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 494.56, ALogP 6.16, HBA 3, HBD 2, PSA 62.22, QED 0.46
Compound (SMILES): NC(=O)c1cnc2[nH]ccc2c1N[C@@H]1[C@@H]2CC3C[C@H]1C[C@@](O)(C3)C2
InChIKey: DREIJXJRTLTGJC-ZLBJMMTISA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 = 56.4 nM (pChEMBL 7.25)
Descriptors: MW 326.4, ALogP 2.01, HBA 4, HBD 4, PSA 104.03, QED 0.69
Compound (SMILES): CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
InChIKey: LQBVNQSMGBZMKD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 868.46, ALogP 8.66, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCCCC2)C(=O)[C@@H](O)CO)c1.O=S(=O)(O)O
InChIKey: QNFFAKFVKCGLPK-WTKDUOFSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-DPN from guinea pig kappa opioid receptor expressed in CHO-K1 cell membranes by radioligand binding assay
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 457.62, ALogP 2.26, HBA 5, HBD 3, PSA 107.1, QED 0.53
Compound (SMILES): Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1
InChIKey: HWGQMRYQVZSGDQ-HZPDHXFCSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 380.36, ALogP 2.63, HBA 6, HBD 2, PSA 88.49, QED 0.56
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(C)(=O)=O)cc1C(F)(F)F
InChIKey: GFPPXZDRVCSVNR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]NVP-QAW039 from human DP2 receptor expressed in CHO cell membranes by TopCount scintillation assay
Measurement: Kd = 1.023 nM (pChEMBL 8.989999771118164)
Descriptors: MW 426.42, ALogP 3.44, HBA 5, HBD 1, PSA 89.26, QED 0.68
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl
InChIKey: AXTAPYRUEKNRBA-JTQLQIEISA-N
Target: Peroxisomal acyl-coenzyme A oxidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15254
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.25, ALogP 3.56, HBA 5, HBD 2, PSA 86.08, QED 0.63
Compound (SMILES): CCOC(=O)Nc1cc(-c2ccc(C)c(NS(C)(=O)=O)c2)nn2c(C)nnc12
InChIKey: UYBRROMMFMPJAN-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Binding affinity to CECR2 (unknown origin) by ITC analysis
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 404.45, ALogP 2.35, HBA 8, HBD 2, PSA 127.58, QED 0.67
Compound (SMILES): Oc1cccc(Nc2ccnc3[nH]c4ccccc4c23)c1
InChIKey: RXPZOSHFGJWSLQ-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of human recombinant GST-fused Brk expressed in baculovirus Sf9 insect cells using poly(Glu,Tyr) as substrate after 60 mins by scintillation counting
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 275.31, ALogP 4.17, HBA 3, HBD 3, PSA 60.94, QED 0.51
Compound (SMILES): CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3F)cc(Cl)c2NC1=O
InChIKey: FKMUEAUWXYPTIX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.86, ALogP 3.27, HBA 4, HBD 3, PSA 104.37, QED 0.67
Compound (SMILES): c1cc(N2CCC(N3CCCC3)CC2)ccc1CCN1CCCCCC1
InChIKey: SYGXBYXYFFPDTG-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of His-tagged L3MBTL3 (unknown origin) using H4K20Me2 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 355.57, ALogP 4.17, HBA 3, HBD 0, PSA 9.72, QED 0.78
Compound (SMILES): c1cc(N2CCC(N3CCCC3)CC2)ccc1CCN1CCCCC1
InChIKey: SFVHTVVEESARSS-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of His-tagged L3MBTL3 (unknown origin) using H4K20Me2 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 341.54, ALogP 3.78, HBA 3, HBD 0, PSA 9.72, QED 0.81
Compound (SMILES): c1cc(N2CCC(N3CCCC3)CC2)ccc1CCN1CCC2(C1)OCCO2
InChIKey: JCEJVDIGZOTIPS-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of His-tagged L3MBTL3 (unknown origin) using H4K20Me2 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 385.55, ALogP 2.74, HBA 5, HBD 0, PSA 28.18, QED 0.78
Compound (SMILES): c1cc(N2CCC(N3CCCC3)CC2)ccc1CCN1CC2(COC2)C1
InChIKey: QWIOJEBVRFCITB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of His-tagged L3MBTL3 (unknown origin) using H4K20Me2 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 355.53, ALogP 2.63, HBA 4, HBD 0, PSA 18.95, QED 0.81
Compound (SMILES): Clc1cc(N2CCC(N3CCCC3)CC2)ccc1CCN1CCCC1
InChIKey: AGBQCCLLKQVTAO-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of His-tagged L3MBTL3 (unknown origin) using H4K20Me2 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 361.96, ALogP 4.04, HBA 3, HBD 0, PSA 9.72, QED 0.78
Compound (SMILES): c1cc(N2CCC(N3CCCC3)CC2)ccc1CCN1CCCC1
InChIKey: JPTZZWFKOIEDMU-UHFFFAOYSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Inhibition of 53BP1 (1485 to 1611) (unknown origin) expressed in Escherichia coli BL21 Rosetta DE3 using H4K20Me2 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 327.52, ALogP 3.39, HBA 3, HBD 0, PSA 9.72, QED 0.82
Compound (SMILES): c1cc(N2CCC(N3CCCCC3)CC2)ccc1CCN1CCCC1
InChIKey: HSDYLYWXILVWLP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of His-tagged L3MBTL1 (unknown origin) using H4K20Me1 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 341.54, ALogP 3.78, HBA 3, HBD 0, PSA 9.72, QED 0.81
Compound (SMILES): c1cc(N2CCC(N3CCCC3)CC2)ccc1CN1CCCC1
InChIKey: MRGOJZLGSVQQIT-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of His-tagged L3MBTL1 (unknown origin) using H4K20Me1 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 313.49, ALogP 3.35, HBA 3, HBD 0, PSA 9.72, QED 0.84
Compound (SMILES): c1cc(N2CCC(N3CCCC3)CC2)ccc1CCCN1CCCC1
InChIKey: FWDODVLDFMFFSW-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of His-tagged L3MBTL1 (unknown origin) using H4K20Me1 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 341.54, ALogP 3.78, HBA 3, HBD 0, PSA 9.72, QED 0.78
Compound (SMILES): c1cc(CCN2CCCC2)cc(N2CCC(N3CCCC3)CC2)c1
InChIKey: XXCKYCGUYJJDNV-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of His-tagged L3MBTL1 (unknown origin) using H4K20Me1 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 327.52, ALogP 3.39, HBA 3, HBD 0, PSA 9.72, QED 0.82
Compound (SMILES): c1cc(CN2CCCC2)cc(N2CCC(N3CCCC3)CC2)c1
InChIKey: ALCYGWOERAZZMT-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of His-tagged L3MBTL1 (unknown origin) using H4K20Me1 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 313.49, ALogP 3.35, HBA 3, HBD 0, PSA 9.72, QED 0.84
Compound (SMILES): c1cc(CN2CCCC2)ccc1CCN1CCCC1
InChIKey: MTKDNSQQIKTFKL-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of His-tagged L3MBTL1 (unknown origin) using H4K20Me1 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 258.41, ALogP 2.92, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): O=C(CCc1ccc(N2CCC(N3CCCC3)CC2)cc1)N1CCCC1
InChIKey: WFWJFGLKDLIHNR-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 tandem tudor domain (121 to 286) (unknown origin) expressed in Escherichia coli BL21 Rosetta DE3 using H3K9Me3 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.53, ALogP 3.31, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): O=C(c1cccc(N2CCC(N3CCCC3)CC2)c1)N1CCCC1
InChIKey: GLVDSONNKQDAAG-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of His-tagged L3MBTL3 (unknown origin) using H4K20Me2 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 327.47, ALogP 2.99, HBA 3, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): c1cc(N2CCC(N3CCCC3)CC2)ccc1N1CCC(N2CCCC2)CC1
InChIKey: REPIJHKQOSLTCT-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of His-tagged L3MBTL3 (unknown origin) using H4K20Me2 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 382.6, ALogP 3.82, HBA 4, HBD 0, PSA 12.96, QED 0.78
Compound (SMILES): c1ccc(N2CCC(N3CCCC3)CC2)cc1
InChIKey: LCAKFHXFWLOMOH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of GST-tagged Jarid1A (unknown origin) using H3K4Me3 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 230.35, ALogP 2.75, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): O=C1CCN(CCc2ccc(N3CCC(N4CCCC4)CC3)cc2)C1
InChIKey: XPRMMXSSYNEQNJ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of His-tagged L3MBTL3 (unknown origin) using H4K20Me2 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 341.5, ALogP 2.57, HBA 4, HBD 0, PSA 26.79, QED 0.82
Compound (SMILES): c1cc(N2CCC(N3CCCC3)CC2)ccc1CCN1CCC1
InChIKey: FFZGWBSRYWDJRA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of His-tagged L3MBTL3 (unknown origin) using H4K20Me2 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 313.49, ALogP 3, HBA 3, HBD 0, PSA 9.72, QED 0.83
Compound (SMILES): OCC1(CO)CN(CCc2ccc(N3CCC(N4CCCC4)CC3)cc2)C1
InChIKey: UQWZXIGMFNPJOM-UHFFFAOYSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Inhibition of 53BP1 (1485 to 1611) (unknown origin) expressed in Escherichia coli BL21 Rosetta DE3 using H4K20Me2 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.54, ALogP 1.58, HBA 5, HBD 2, PSA 50.18, QED 0.76
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1
InChIKey: NPUXORBZRBIOMQ-RUZDIDTESA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SK2 (unknown origin)
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 465.62, ALogP 4.5, HBA 5, HBD 1, PSA 66.84, QED 0.5
Compound (SMILES): Cc1ccc(-c2ncc(OC[C@@H]3CCNC3)cc2-c2ccc(C#N)cc2)cc1
InChIKey: IQVDLEXWAPYWDT-LJQANCHMSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3K4me2 peptide as substrate incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 369.47, ALogP 4.58, HBA 4, HBD 1, PSA 57.94, QED 0.71
Compound (SMILES): COc1cc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc(OC)c1OC
InChIKey: YMFWMHNWDMYUDT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 2145 nM (pChEMBL 5.670000076293945)
Descriptors: MW 371.82, ALogP 4.57, HBA 6, HBD 1, PSA 65.5, QED 0.68
Compound (SMILES): NC(=O)c1cnc2[nH]ccc2c1N[C@@H]1[C@@H]2CC3C[C@H]1C[C@@](O)(C3)C2
InChIKey: DREIJXJRTLTGJC-ZLBJMMTISA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 326.4, ALogP 2.01, HBA 4, HBD 4, PSA 104.03, QED 0.69
Compound (SMILES): CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
InChIKey: LQBVNQSMGBZMKD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 21999.9 nM (pChEMBL 4.659999847412109)
Descriptors: MW 868.46, ALogP 8.66, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCCCC2)C(=O)[C@@H](O)CO)c1.O=S(=O)(O)O
InChIKey: QNFFAKFVKCGLPK-WTKDUOFSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPN from recombinant human delta opioid receptor expressed in CHO-K1 cell membranes by radioligand binding assay
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 457.62, ALogP 2.26, HBA 5, HBD 3, PSA 107.1, QED 0.53
Compound (SMILES): Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1
InChIKey: HWGQMRYQVZSGDQ-HZPDHXFCSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) and biotinylated NAD+ as substrate in presence of activated DNA incubated for 60 mins by chemiluminescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 380.36, ALogP 2.63, HBA 6, HBD 2, PSA 88.49, QED 0.56
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15254
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(C)(=O)=O)cc1C(F)(F)F
InChIKey: GFPPXZDRVCSVNR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at DP1 receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.42, ALogP 3.44, HBA 5, HBD 1, PSA 89.26, QED 0.68
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl
InChIKey: AXTAPYRUEKNRBA-JTQLQIEISA-N
Target: Actin-related protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P61158
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.25, ALogP 3.56, HBA 5, HBD 2, PSA 86.08, QED 0.63
Compound (SMILES): CCOC(=O)Nc1cc(-c2ccc(C)c(NS(C)(=O)=O)c2)nn2c(C)nnc12
InChIKey: UYBRROMMFMPJAN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of BRD9 (unknown origin) using H4 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by Alphascreen assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 404.45, ALogP 2.35, HBA 8, HBD 2, PSA 127.58, QED 0.67
Compound (SMILES): Oc1cccc(Nc2ccnc3[nH]c4ccccc4c23)c1
InChIKey: RXPZOSHFGJWSLQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK1
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 275.31, ALogP 4.17, HBA 3, HBD 3, PSA 60.94, QED 0.51
Compound (SMILES): c1cc(N2CCC(N3CCCC3)CC2)ccc1CCN1CCCCC1
InChIKey: SFVHTVVEESARSS-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Binding affinity to L3MBTL1 (unknown origin) by isothermal titration calorimetric analysis
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 341.54, ALogP 3.78, HBA 3, HBD 0, PSA 9.72, QED 0.81
Compound (SMILES): c1cc(N2CCC(N3CCCC3)CC2)ccc1CCN1CCCC1
InChIKey: JPTZZWFKOIEDMU-UHFFFAOYSA-N
Target: MBT domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05BQ5
Assay: Inhibition of MBTD1 (130 to 566) (unknown origin) expressed in Escherichia coli BL21 Rosetta DE3 using H4K20Me1 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 327.52, ALogP 3.39, HBA 3, HBD 0, PSA 9.72, QED 0.82
Compound (SMILES): c1cc(N2CCC(N3CCCCC3)CC2)ccc1CCN1CCCC1
InChIKey: HSDYLYWXILVWLP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of His-tagged L3MBTL3 (unknown origin) using H4K20Me2 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 341.54, ALogP 3.78, HBA 3, HBD 0, PSA 9.72, QED 0.81
Compound (SMILES): c1cc(N2CCC(N3CCCC3)CC2)ccc1CN1CCCC1
InChIKey: MRGOJZLGSVQQIT-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of His-tagged L3MBTL3 (unknown origin) using H4K20Me2 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 313.49, ALogP 3.35, HBA 3, HBD 0, PSA 9.72, QED 0.84
Compound (SMILES): c1cc(N2CCC(N3CCCC3)CC2)ccc1CCCN1CCCC1
InChIKey: FWDODVLDFMFFSW-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of His-tagged L3MBTL3 (unknown origin) using H4K20Me2 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 341.54, ALogP 3.78, HBA 3, HBD 0, PSA 9.72, QED 0.78
Compound (SMILES): c1cc(CCN2CCCC2)cc(N2CCC(N3CCCC3)CC2)c1
InChIKey: XXCKYCGUYJJDNV-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of His-tagged L3MBTL3 (unknown origin) using H4K20Me2 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 327.52, ALogP 3.39, HBA 3, HBD 0, PSA 9.72, QED 0.82
Compound (SMILES): c1cc(CN2CCCC2)cc(N2CCC(N3CCCC3)CC2)c1
InChIKey: ALCYGWOERAZZMT-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of His-tagged L3MBTL3 (unknown origin) using H4K20Me2 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 313.49, ALogP 3.35, HBA 3, HBD 0, PSA 9.72, QED 0.84
Compound (SMILES): c1cc(CN2CCCC2)ccc1CCN1CCCC1
InChIKey: MTKDNSQQIKTFKL-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of His-tagged L3MBTL3 (unknown origin) using H4K20Me2 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 258.41, ALogP 2.92, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): c1ccc(N2CCC(N3CCCC3)CC2)cc1
InChIKey: LCAKFHXFWLOMOH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 tandem tudor domain (121 to 286) (unknown origin) expressed in Escherichia coli BL21 Rosetta DE3 using H3K9Me3 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 230.35, ALogP 2.75, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): OCC1(CO)CN(CCc2ccc(N3CCC(N4CCCC4)CC3)cc2)C1
InChIKey: UQWZXIGMFNPJOM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of His-tagged L3MBTL1 (unknown origin) using H4K20Me1 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 373.54, ALogP 1.58, HBA 5, HBD 2, PSA 50.18, QED 0.76
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1
InChIKey: NPUXORBZRBIOMQ-RUZDIDTESA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 465.62, ALogP 4.5, HBA 5, HBD 1, PSA 66.84, QED 0.5
Compound (SMILES): Cc1ccc(-c2ncc(OC[C@@H]3CCNC3)cc2-c2ccc(C#N)cc2)cc1
InChIKey: IQVDLEXWAPYWDT-LJQANCHMSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human THP1 cells assessed as CD86 level after 24 hrs by ELISA
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 369.47, ALogP 4.58, HBA 4, HBD 1, PSA 57.94, QED 0.71
Compound (SMILES): COc1cc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc(OC)c1OC
InChIKey: YMFWMHNWDMYUDT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 371.82, ALogP 4.57, HBA 6, HBD 1, PSA 65.5, QED 0.68
Compound (SMILES): NC(=O)c1cnc2[nH]ccc2c1N[C@@H]1[C@@H]2CC3C[C@H]1C[C@@](O)(C3)C2
InChIKey: DREIJXJRTLTGJC-ZLBJMMTISA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 326.4, ALogP 2.01, HBA 4, HBD 4, PSA 104.03, QED 0.69
Compound (SMILES): CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
InChIKey: LQBVNQSMGBZMKD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 868.46, ALogP 8.66, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCCCC2)C(=O)[C@@H](O)CO)c1.O=S(=O)(O)O
InChIKey: QNFFAKFVKCGLPK-WTKDUOFSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DPN from recombinant human mu opioid receptor expressed in CHO-K1 cell membranes by radioligand binding assay
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 457.62, ALogP 2.26, HBA 5, HBD 3, PSA 107.1, QED 0.53
Compound (SMILES): Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1
InChIKey: HWGQMRYQVZSGDQ-HZPDHXFCSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) and biotinylated NAD+ as substrate in presence of activated DNA incubated for 60 mins by chemiluminescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 380.36, ALogP 2.63, HBA 6, HBD 2, PSA 88.49, QED 0.56
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--CoA ligase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULC5
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(C)(=O)=O)cc1C(F)(F)F
InChIKey: GFPPXZDRVCSVNR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at EP2 receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.42, ALogP 3.44, HBA 5, HBD 1, PSA 89.26, QED 0.68
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl
InChIKey: AXTAPYRUEKNRBA-JTQLQIEISA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.25, ALogP 3.56, HBA 5, HBD 2, PSA 86.08, QED 0.63
Compound (SMILES): CCOC(=O)Nc1cc(-c2ccc(C)c(NS(C)(=O)=O)c2)nn2c(C)nnc12
InChIKey: UYBRROMMFMPJAN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Alphascreen assay. Binding to BRD4A (domain start/stop: N44-E168) by alphascreen assay
Measurement: IC50 = 468.4 nM (pChEMBL 6.329999923706055)
Descriptors: MW 404.45, ALogP 2.35, HBA 8, HBD 2, PSA 127.58, QED 0.67
Compound (SMILES): Oc1cccc(Nc2ccnc3[nH]c4ccccc4c23)c1
InChIKey: RXPZOSHFGJWSLQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 275.31, ALogP 4.17, HBA 3, HBD 3, PSA 60.94, QED 0.51
Compound (SMILES): c1cc(N2CCC(N3CCCC3)CC2)ccc1CCN1CCCCC1
InChIKey: SFVHTVVEESARSS-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Binding affinity to L3MBTL3 (unknown origin) by isothermal titration calorimetric analysis
Measurement: Kd = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 341.54, ALogP 3.78, HBA 3, HBD 0, PSA 9.72, QED 0.81
Compound (SMILES): c1cc(N2CCC(N3CCCC3)CC2)ccc1CCN1CCCC1
InChIKey: JPTZZWFKOIEDMU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of His-tagged L3MBTL1 (unknown origin) using H4K20Me1 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.52, ALogP 3.39, HBA 3, HBD 0, PSA 9.72, QED 0.82
Compound (SMILES): c1ccc(N2CCC(N3CCCC3)CC2)cc1
InChIKey: LCAKFHXFWLOMOH-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Inhibition of CBX7 (8 to 62) (unknown origin) expressed in Escherichia coli BL21 Rosetta DE3 using H3K9Me3 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 230.35, ALogP 2.75, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): OCC1(CO)CN(CCc2ccc(N3CCC(N4CCCC4)CC3)cc2)C1
InChIKey: UQWZXIGMFNPJOM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of His-tagged L3MBTL3 (unknown origin) using H4K20Me2 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 373.54, ALogP 1.58, HBA 5, HBD 2, PSA 50.18, QED 0.76
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1
InChIKey: NPUXORBZRBIOMQ-RUZDIDTESA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin)
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 465.62, ALogP 4.5, HBA 5, HBD 1, PSA 66.84, QED 0.5
Compound (SMILES): Cc1ccc(-c2ncc(OC[C@@H]3CCNC3)cc2-c2ccc(C#N)cc2)cc1
InChIKey: IQVDLEXWAPYWDT-LJQANCHMSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 369.47, ALogP 4.58, HBA 4, HBD 1, PSA 57.94, QED 0.71
Compound (SMILES): CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
InChIKey: LQBVNQSMGBZMKD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 868.46, ALogP 8.66, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1
InChIKey: HWGQMRYQVZSGDQ-HZPDHXFCSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in Escherichia coli BL21(DE3) cells incubated for 0.5 hrs by fluorescence polarization assay based DNA trapping activity assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 380.36, ALogP 2.63, HBA 6, HBD 2, PSA 88.49, QED 0.56
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Actin-related protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P61158
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(C)(=O)=O)cc1C(F)(F)F
InChIKey: GFPPXZDRVCSVNR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.42, ALogP 3.44, HBA 5, HBD 1, PSA 89.26, QED 0.68
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl
InChIKey: AXTAPYRUEKNRBA-JTQLQIEISA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.25, ALogP 3.56, HBA 5, HBD 2, PSA 86.08, QED 0.63
Compound (SMILES): CCOC(=O)Nc1cc(-c2ccc(C)c(NS(C)(=O)=O)c2)nn2c(C)nnc12
InChIKey: UYBRROMMFMPJAN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Alphascreen assay. Binding to BRD4A (domain start/stop: N44-E168) by alphascreen assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 404.45, ALogP 2.35, HBA 8, HBD 2, PSA 127.58, QED 0.67
Compound (SMILES): Oc1cccc(Nc2ccnc3[nH]c4ccccc4c23)c1
InChIKey: RXPZOSHFGJWSLQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.31, ALogP 4.17, HBA 3, HBD 3, PSA 60.94, QED 0.51
Compound (SMILES): c1cc(N2CCC(N3CCCC3)CC2)ccc1CCN1CCCC1
InChIKey: JPTZZWFKOIEDMU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of His-tagged L3MBTL3 (unknown origin) using H4K20Me2 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 327.52, ALogP 3.39, HBA 3, HBD 0, PSA 9.72, QED 0.82
Compound (SMILES): c1ccc(N2CCC(N3CCCC3)CC2)cc1
InChIKey: LCAKFHXFWLOMOH-UHFFFAOYSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Inhibition of 53BP1 (1485 to 1611) (unknown origin) expressed in Escherichia coli BL21 Rosetta DE3 using H4K20Me2 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 230.35, ALogP 2.75, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1
InChIKey: NPUXORBZRBIOMQ-RUZDIDTESA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.62, ALogP 4.5, HBA 5, HBD 1, PSA 66.84, QED 0.5
Compound (SMILES): Cc1ccc(-c2ncc(OC[C@@H]3CCNC3)cc2-c2ccc(C#N)cc2)cc1
InChIKey: IQVDLEXWAPYWDT-LJQANCHMSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 369.47, ALogP 4.58, HBA 4, HBD 1, PSA 57.94, QED 0.71
Compound (SMILES): CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
InChIKey: LQBVNQSMGBZMKD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 10999.9 nM (pChEMBL 4.960000038146973)
Descriptors: MW 868.46, ALogP 8.66, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1
InChIKey: HWGQMRYQVZSGDQ-HZPDHXFCSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to PARP1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 380.36, ALogP 2.63, HBA 6, HBD 2, PSA 88.49, QED 0.56
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(C)(=O)=O)cc1C(F)(F)F
InChIKey: GFPPXZDRVCSVNR-UHFFFAOYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Antagonist activity at FP receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.42, ALogP 3.44, HBA 5, HBD 1, PSA 89.26, QED 0.68
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl
InChIKey: AXTAPYRUEKNRBA-JTQLQIEISA-N
Target: Activin receptor type-2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13705
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.25, ALogP 3.56, HBA 5, HBD 2, PSA 86.08, QED 0.63
Compound (SMILES): CCOC(=O)Nc1cc(-c2ccc(C)c(NS(C)(=O)=O)c2)nn2c(C)nnc12
InChIKey: UYBRROMMFMPJAN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Alphascreen assay. Binding to BRD4A (domain start/stop: N44-E168) by alphascreen assay
Measurement: IC50 = 310.9 nM (pChEMBL 6.510000228881836)
Descriptors: MW 404.45, ALogP 2.35, HBA 8, HBD 2, PSA 127.58, QED 0.67
Compound (SMILES): Oc1cccc(Nc2ccnc3[nH]c4ccccc4c23)c1
InChIKey: RXPZOSHFGJWSLQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PY6
Assay: Inhibition of human NEK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.31, ALogP 4.17, HBA 3, HBD 3, PSA 60.94, QED 0.51
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1
InChIKey: NPUXORBZRBIOMQ-RUZDIDTESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.62, ALogP 4.5, HBA 5, HBD 1, PSA 66.84, QED 0.5
Compound (SMILES): CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
InChIKey: LQBVNQSMGBZMKD-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 868.46, ALogP 8.66, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1
InChIKey: HWGQMRYQVZSGDQ-HZPDHXFCSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 380.36, ALogP 2.63, HBA 6, HBD 2, PSA 88.49, QED 0.56
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(C)(=O)=O)cc1C(F)(F)F
InChIKey: GFPPXZDRVCSVNR-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at TP receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.42, ALogP 3.44, HBA 5, HBD 1, PSA 89.26, QED 0.68