lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)ccc2c1C(=O)NC(C)(C)C(=O)N2
InChIKey: OLRFZSHQFMJUOB-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by Rapidfire LCMS assay
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 441.43, ALogP 3.28, HBA 4, HBD 3, PSA 104.37, QED 0.68
Compound (SMILES): Cc1cc2c(cc1S(=O)(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)NC(C)(C)C(=O)N2
InChIKey: HCLJUTUEYQNOIJ-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by Rapidfire LCMS assay
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 441.43, ALogP 3.28, HBA 4, HBD 3, PSA 104.37, QED 0.68
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc2c1NC(=O)C(C)(C)NC2=O
InChIKey: QCJMDFKIYFAQGY-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by Rapidfire LCMS assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 441.43, ALogP 3.28, HBA 4, HBD 3, PSA 104.37, QED 0.68
Compound (SMILES): CC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)ncc2NC1=O
InChIKey: LUTVMHQKIDPSDK-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by Rapidfire LCMS assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 428.39, ALogP 2.36, HBA 5, HBD 3, PSA 117.26, QED 0.69
Compound (SMILES): CC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cnc2NC1=O
InChIKey: PXUYMOXCPJMXMX-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by Rapidfire LCMS assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 428.39, ALogP 2.36, HBA 5, HBD 3, PSA 117.26, QED 0.69
Compound (SMILES): CC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3F)ccc2NC1=O
InChIKey: XJMKSFYAMIBDHI-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by Rapidfire LCMS assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 395.39, ALogP 2.23, HBA 4, HBD 3, PSA 104.37, QED 0.74
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccc(F)cc2F)cc2c1NC(=O)C(C)(C)NC2=O
InChIKey: MMABIGHZSPZUJZ-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by Rapidfire LCMS assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 409.41, ALogP 2.53, HBA 4, HBD 3, PSA 104.37, QED 0.72
Compound (SMILES): CC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3F)cc(C#N)c2NC1=O
InChIKey: CDCCCFITULCZBC-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by Rapidfire LCMS assay
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 420.4, ALogP 2.1, HBA 5, HBD 3, PSA 128.16, QED 0.7
Compound (SMILES): CC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3F)cc(C(F)(F)F)c2NC1=O
InChIKey: FMCMCBJKCFGXPB-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by Rapidfire LCMS assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 463.38, ALogP 3.24, HBA 4, HBD 3, PSA 104.37, QED 0.61
Compound (SMILES): CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3F)cc(OC)c2NC1=O
InChIKey: IEFZPHRDOBHANI-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by Rapidfire LCMS assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 439.44, ALogP 2.62, HBA 5, HBD 3, PSA 113.6, QED 0.66
Compound (SMILES): CCc1cc(S(=O)(=O)Nc2ccc(F)cc2F)cc2c1NC(=O)C(C)(CC)NC2=O
InChIKey: GIFNOAPHZQDFKC-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by Rapidfire LCMS assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 437.47, ALogP 3.18, HBA 4, HBD 3, PSA 104.37, QED 0.67
Compound (SMILES): CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3F)cc(Cl)c2NC1=O
InChIKey: FKMUEAUWXYPTIX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (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): CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3F)cc(C)c2NC1=O
InChIKey: SIRRIKDYRHMZQE-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by Rapidfire LCMS assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 423.44, ALogP 2.92, HBA 4, HBD 3, PSA 104.37, QED 0.7
Compound (SMILES): CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3F)ccc2NC1=O
InChIKey: HMLAPTUUKAUTCP-SFHVURJKSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by Rapidfire LCMS assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 459.42, ALogP 3.5, HBA 4, HBD 3, PSA 104.37, QED 0.61
Compound (SMILES): CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3F)cc(Cl)c2NC1=O
InChIKey: DIMWLDWJVSLUAT-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by Rapidfire LCMS assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 493.87, ALogP 4.15, HBA 4, HBD 3, PSA 104.37, QED 0.56
Compound (SMILES): CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3OC)cc(Cl)c2NC1=O
InChIKey: LHZAXASBQCMLTD-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by Rapidfire LCMS assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 505.9, ALogP 4.02, HBA 5, HBD 3, PSA 113.6, QED 0.57
Compound (SMILES): CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(C)cc3C#N)cc(Cl)c2NC1=O
InChIKey: QPFDBNHOVKATIZ-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by Rapidfire LCMS assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 446.92, ALogP 3.17, HBA 5, HBD 3, PSA 128.16, QED 0.66
Compound (SMILES): CC1(C)NC(=O)c2c(ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)c2F)NC1=O
InChIKey: ZDVUHWLVMSINFE-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by Rapidfire LCMS assay
Measurement: IC50 = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 445.39, ALogP 3.11, HBA 4, HBD 3, PSA 104.37, QED 0.63
Compound (SMILES): CC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc(F)c2NC1=O
InChIKey: YQMPRSFJKXDUSU-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by Rapidfire LCMS assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 445.39, ALogP 3.11, HBA 4, HBD 3, PSA 104.37, QED 0.63
Compound (SMILES): CC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)c(F)cc2NC1=O
InChIKey: JTAJLKDRHDJRHT-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by Rapidfire LCMS assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 445.39, ALogP 3.11, HBA 4, HBD 3, PSA 104.37, QED 0.63
Compound (SMILES): CC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)ccc2NC1=O
InChIKey: OBMARJCENXFSJY-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by Rapidfire LCMS assay
Measurement: IC50 = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 427.4, ALogP 2.97, HBA 4, HBD 3, PSA 104.37, QED 0.7
Compound (SMILES): COc1cc(O)c([C@@H]2C[C@@H](c3ccccc3)Oc3c(C=O)c(O)cc(O)c32)c(O)c1C(=O)/C=C/c1ccccc1
InChIKey: OACOFTWOXMNEJW-JIFSDZCSSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 538.55, ALogP 5.88, HBA 8, HBD 4, PSA 133.52, QED 0.13
Compound (SMILES): COc1cc(O)c([C@H]2C[C@@H](c3ccccc3)Oc3c(C=O)c(O)cc(O)c32)c(O)c1C(=O)/C=C/c1ccccc1
InChIKey: OACOFTWOXMNEJW-UDJACXQRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 538.55, ALogP 5.88, HBA 8, HBD 4, PSA 133.52, QED 0.13
Compound (SMILES): COc1cc(O)c(C=O)c2c1[C@H](O)C[C@@H](c1ccccc1)O2
InChIKey: GKNIUEBTGOANEL-KGLIPLIRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase expressed in baculovirus infected insect cells using O-benzylfluorescein benzyl ester as substrate after 30 mins
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 300.31, ALogP 2.77, HBA 5, HBD 2, PSA 75.99, QED 0.85
Compound (SMILES): COc1c(C)c(OC)c2c(c1C=O)O[C@H](c1ccccc1)C[C@H]2O
InChIKey: WVVAUNLWXBWAFH-CABCVRRESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase expressed in baculovirus infected insect cells using O-benzylfluorescein benzyl ester as substrate after 30 mins
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 328.36, ALogP 3.38, HBA 5, HBD 1, PSA 64.99, QED 0.87
Compound (SMILES): COc1c(C)c(OC)c2c(c1C)O[C@H](c1ccccc1)C[C@H]2O
InChIKey: WWMQLAXHSPSROB-CABCVRRESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase expressed in baculovirus infected insect cells using O-benzylfluorescein benzyl ester as substrate after 30 mins
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 314.38, ALogP 3.88, HBA 4, HBD 1, PSA 47.92, QED 0.93
Compound (SMILES): COc1cc(O)c(C=O)c2c1[C@H](OC)C[C@@H](c1ccccc1)O2
InChIKey: MTUMROJURBSRAM-GOEBONIOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase expressed in baculovirus infected insect cells using O-benzylfluorescein benzyl ester as substrate after 30 mins
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 314.34, ALogP 3.42, HBA 5, HBD 1, PSA 64.99, QED 0.88
Compound (SMILES): COc1c(C)c(O)c(C=O)c2c1[C@H](O)C[C@@H](c1ccccc1)O2
InChIKey: DAAVAQORZATFQC-KGLIPLIRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase expressed in baculovirus infected insect cells using O-benzylfluorescein benzyl ester as substrate after 30 mins
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 314.34, ALogP 3.08, HBA 5, HBD 2, PSA 75.99, QED 0.85
Compound (SMILES): COc1c(C)c(O)c(C=O)c2c1[C@H](OC)C[C@@H](c1ccccc1)O2
InChIKey: YQWKJLXULCUUKI-LSDHHAIUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase expressed in baculovirus infected insect cells using O-benzylfluorescein benzyl ester as substrate after 30 mins
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 328.36, ALogP 3.73, HBA 5, HBD 1, PSA 64.99, QED 0.87
Compound (SMILES): COc1cc(O)c2c(c1C)O[C@H](c1ccccc1)CC2=O
InChIKey: SNHQMOIKQSCRFM-HNNXBMFYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase expressed in baculovirus infected insect cells using O-benzylfluorescein benzyl ester as substrate after 30 mins
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 284.31, ALogP 3.42, HBA 4, HBD 1, PSA 55.76, QED 0.92
Compound (SMILES): CN(C)c1ccc(-c2nnc(-c3ccc(I)cc3)o2)cn1
InChIKey: NZAAVLOQHLEMML-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of [125I]IMPY binding to amyloid beta (1 to 42) aggregates (unknown origin) by gamma counting
Measurement: Ki = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 392.2, ALogP 3.47, HBA 5, HBD 0, PSA 55.05, QED 0.64
Compound (SMILES): CN(C)c1ccc(-c2nnc(-c3cccc(I)c3)o2)cn1
InChIKey: SFJFWWCABWHCLD-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of [125I]IMPY binding to amyloid beta (1 to 42) aggregates (unknown origin) by gamma counting
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 392.2, ALogP 3.47, HBA 5, HBD 0, PSA 55.05, QED 0.64
Compound (SMILES): C[C@]12CCC(c3ccc(O)cc3)C[C@H]1CC[C@@H]2O
InChIKey: CEOUGJNTPKXUFS-NIWVVSBJSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ER-beta (unknown origin) transfected in HEK293T cells after 24 hrs by Steady-Glo luciferase reporter gene assay
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 246.35, ALogP 3.44, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): C[C@]12CC[C@@H](c3ccc(O)cc3)C[C@H]1CCC2=O
InChIKey: CQXOEKVDLFCWTB-IOASZLSFSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ER-beta (unknown origin) transfected in HEK293T cells after 24 hrs by Steady-Glo luciferase reporter gene assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 244.33, ALogP 3.65, HBA 2, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): C[C@]12CC[C@H](c3ccc(O)cc3)C[C@H]1C[C@H](O)[C@H]2O
InChIKey: IIBCEMFGHTTXHL-AMSCCUFHSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ER-beta (unknown origin) transfected in HEK293T cells after 24 hrs by Steady-Glo luciferase reporter gene assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 262.35, ALogP 2.41, HBA 3, HBD 3, PSA 60.69, QED 0.73
Compound (SMILES): c1cc(N2CCC(N3CCCC3)CC2)ccc1CCN1CCCCCC1
InChIKey: SYGXBYXYFFPDTG-UHFFFAOYSA-N
Target: PHD finger protein 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUL5
Assay: Inhibition of GST-tagged PHF23 (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 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: PHD finger protein 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUL5
Assay: Inhibition of GST-tagged PHF23 (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 341.54, ALogP 3.78, HBA 3, HBD 0, PSA 9.72, QED 0.81
Compound (SMILES): c1cc(N2CCC(N3CCCC3)CC2)ccc1CCN1CCOCC1
InChIKey: UDBKPWFRPQXNGS-UHFFFAOYSA-N
Target: PHD finger protein 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUL5
Assay: Inhibition of GST-tagged PHF23 (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 343.52, ALogP 2.63, HBA 4, HBD 0, PSA 18.95, QED 0.82
Compound (SMILES): c1cc(N2CCC(N3CCCC3)CC2)ccc1CCN1CCC2(C1)OCCO2
InChIKey: JCEJVDIGZOTIPS-UHFFFAOYSA-N
Target: PHD finger protein 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUL5
Assay: Inhibition of GST-tagged PHF23 (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 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: PHD finger protein 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUL5
Assay: Inhibition of GST-tagged PHF23 (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 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: PHD finger protein 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUL5
Assay: Inhibition of GST-tagged PHF23 (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 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: 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 = 19000 nM (pChEMBL 4.71999979019165)
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: Binding affinity to L3MBTL3 (unknown origin) by isothermal titration calorimetric analysis
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
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: Binding affinity to L3MBTL3 (unknown origin) by isothermal titration calorimetric analysis
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
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: Binding affinity to L3MBTL3 (unknown origin) by isothermal titration calorimetric analysis
Measurement: Kd = 1800 nM (pChEMBL 5.75)
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: Binding affinity to L3MBTL3 (unknown origin) by isothermal titration calorimetric analysis
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
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: PHD finger protein 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUL5
Assay: Inhibition of GST-tagged PHF23 (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 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: PHD finger protein 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUL5
Assay: Inhibition of GST-tagged PHF23 (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 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: 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 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: PHD finger protein 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUL5
Assay: Inhibition of GST-tagged PHF23 (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 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: PHD finger protein 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUL5
Assay: Inhibition of GST-tagged PHF23 (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 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: 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 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 230.35, ALogP 2.75, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): N#CC1CCN(CCc2ccc(N3CCC(N4CCCC4)CC3)cc2)C1
InChIKey: LKEALVSMXXPYRO-UHFFFAOYSA-N
Target: PHD finger protein 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUL5
Assay: Inhibition of GST-tagged PHF23 (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 352.53, ALogP 3.14, HBA 4, HBD 0, PSA 33.51, QED 0.82
Compound (SMILES): O=C1CCN(CCc2ccc(N3CCC(N4CCCC4)CC3)cc2)C1
InChIKey: XPRMMXSSYNEQNJ-UHFFFAOYSA-N
Target: PHD finger protein 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUL5
Assay: Inhibition of GST-tagged PHF23 (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 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: PHD finger protein 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUL5
Assay: Inhibition of GST-tagged PHF23 (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 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: PHD finger protein 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUL5
Assay: Inhibition of GST-tagged PHF23 (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 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: 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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 373.54, ALogP 1.58, HBA 5, HBD 2, PSA 50.18, QED 0.76
Compound (SMILES): CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=S)Nc1cccc(C(F)(F)F)c1
InChIKey: NOCUONZWVUULHS-BJKOFHAPSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified SK2 (unknown origin) using sphingosine and [gamma-32P]ATP as substrate after 30 mins
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 504.7, ALogP 7.19, HBA 3, HBD 4, PSA 64.52, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCOC[C@@H](O)[C@H](C)N(C)C
InChIKey: BLIAIUHVDPZXAN-VQTJNVASSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant SK1 (unknown origin) using sphingosine and [gamma-32P]ATP as substrate after 30 mins
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 329.57, ALogP 5.02, HBA 3, HBD 1, PSA 32.7, QED 0.38
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 recombinant SK1 (unknown origin) using sphingosine and [gamma-32P]ATP as substrate after 30 mins
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 465.62, ALogP 4.5, HBA 5, HBD 1, PSA 66.84, QED 0.5
Compound (SMILES): N#Cc1cc(S(=O)(=O)c2nc(-c3cnn4ccc(Br)cc34)cs2)ccc1NCCN1CCOCC1
InChIKey: DGTHDIWCIRLHKY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 573.5, ALogP 3.67, HBA 10, HBD 1, PSA 112.62, QED 0.36
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1CSc1nc(-c2cnn3ccc(Br)cc23)cs1
InChIKey: PPSPPIRHPDOJQW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 461.37, ALogP 5.73, HBA 7, HBD 0, PSA 73.33, QED 0.22
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1nc(-c2cnn3ccc(Br)cc23)cs1
InChIKey: SDWPGKZBVXCVMB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 494.35, ALogP 4.24, HBA 8, HBD 1, PSA 119.5, QED 0.33
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Cc1nc(-c2cnn3ccc(Br)cc23)cs1
InChIKey: UMRJPGNJODYIJC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 493.36, ALogP 4.41, HBA 8, HBD 0, PSA 107.47, QED 0.3
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1Nc1nc(-c2cnn3ccc(Br)cc23)cs1
InChIKey: LYAYBCCELIWBAK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.29, ALogP 5.18, HBA 7, HBD 1, PSA 85.36, QED 0.36
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1CS(=O)(=O)c1nc(-c2cnn3ccc(Br)cc23)cs1
InChIKey: JRYMYMCSCRHQMP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 493.36, ALogP 4.41, HBA 8, HBD 0, PSA 107.47, QED 0.3
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)c1nc(-c2cnn3ccc(Br)cc23)cs1
InChIKey: NMWILMJPOZSGLP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 508.38, ALogP 4.26, HBA 8, HBD 0, PSA 110.71, QED 0.29
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)/N=c1/scc(-c2cnn3ccc(Br)cc23)n1C
InChIKey: XGBTUBXCSIMWQZ-DYTRJAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 508.38, ALogP 3.67, HBA 8, HBD 0, PSA 111.87, QED 0.31
Compound (SMILES): O=[N+]([O-])c1cccc(Sc2nc(-c3cnn4ccc(Br)cc34)cs2)c1
InChIKey: SZWFCWXRNYXABD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 433.31, ALogP 5.28, HBA 7, HBD 0, PSA 73.33, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cccc([S+]([O-])c2nc(-c3cnn4ccc(Br)cc34)cs2)c1
InChIKey: OMVNUIYYQUVZGF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 449.31, ALogP 4.3, HBA 7, HBD 0, PSA 96.39, QED 0.26
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)c2nc(-c3cnn4ccc(Br)cc34)cs2)c1
InChIKey: FHINVQUPZWBTCV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 465.31, ALogP 3.96, HBA 8, HBD 0, PSA 107.47, QED 0.33
Compound (SMILES): Cc1ccccc1[S+]([O-])c1nc(-c2cnn3ccc(Br)cc23)cs1
InChIKey: WEDZUJXFVYHEDW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.34, ALogP 4.7, HBA 5, HBD 0, PSA 53.25, QED 0.45
Compound (SMILES): N#Cc1ccc(F)c([S+]([O-])c2nc(-c3cnn4ccc(Br)cc34)cs2)c1
InChIKey: UNTDJUFUITUYFH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 447.31, ALogP 4.4, HBA 6, HBD 0, PSA 77.04, QED 0.44
Compound (SMILES): N#Cc1ccc(F)c(S(=O)(=O)c2nc(-c3cnn4ccc(Br)cc34)cs2)c1
InChIKey: KBOVYMDGZOKMKJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 463.31, ALogP 4.06, HBA 7, HBD 0, PSA 88.12, QED 0.46
Compound (SMILES): N#Cc1cc(S(=O)(=O)c2nc(-c3cnn4ccc(Br)cc34)cs2)ccc1F
InChIKey: IRTROSUCMWUDCQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 463.31, ALogP 4.06, HBA 7, HBD 0, PSA 88.12, QED 0.43
Compound (SMILES): CN(C)CCN(C)c1ccc(C#N)cc1[S+]([O-])c1nc(-c2cnn3ccc(Br)cc23)cs1
InChIKey: POWYBYXCXUFOQU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 529.49, ALogP 4.26, HBA 8, HBD 0, PSA 83.52, QED 0.33
Compound (SMILES): CN(C)CCN(C)c1ccc(C#N)cc1S(=O)(=O)c1nc(-c2cnn3ccc(Br)cc23)cs1
InChIKey: URLXQHYARSRZNM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 545.49, ALogP 3.92, HBA 9, HBD 0, PSA 94.6, QED 0.35
Compound (SMILES): CN(C)CCN(C)c1ccc(S(=O)(=O)c2nc(-c3cnn4ccc(Br)cc34)cs2)cc1C#N
InChIKey: OIRVPQXQDVDBSE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 545.49, ALogP 3.92, HBA 9, HBD 0, PSA 94.6, QED 0.35
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@@H]1CCN(Cc2cnn3ccc(C#N)cc23)C1
InChIKey: ZQFBYVCYUBGNOI-QGZVFWFLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.49, ALogP 1.98, HBA 8, HBD 1, PSA 133.64, QED 0.46
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@H]1CCCN(Cc2cnn3ccc(C#N)cc23)C1
InChIKey: AJBRRCISJUTULW-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.51, ALogP 2.37, HBA 8, HBD 1, PSA 133.64, QED 0.45
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@@H]1CCCN(Cc2cnn3ccc(C#N)cc23)C1
InChIKey: AJBRRCISJUTULW-GOSISDBHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.51, ALogP 2.37, HBA 8, HBD 1, PSA 133.64, QED 0.45
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CCN(Cc2cnn3ccc(C#N)cc23)CC1
InChIKey: ORZNCWRPTYGJAV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.51, ALogP 2.37, HBA 8, HBD 1, PSA 133.64, QED 0.45
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(Cc2cnn3ccc(C#N)cc23)CC1
InChIKey: YDSNBISXJJKDQQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.49, ALogP 1.93, HBA 8, HBD 0, PSA 124.85, QED 0.44
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCN(Cc2cnn3ccc(C#N)cc23)CC1
InChIKey: LTNJMQXCQPMCDI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.51, ALogP 2.32, HBA 8, HBD 0, PSA 124.85, QED 0.43
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1C(=O)NC1CN(Cc2cnn3ccc(C#N)cc23)C1
InChIKey: GMCLRJLYXJKKBH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 390.4, ALogP 2.04, HBA 7, HBD 1, PSA 116.57, QED 0.53
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1C(=O)N[C@H]1CCN(Cc2cnn3ccc(C#N)cc23)C1
InChIKey: GTAIAJNEPXXYIE-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 404.43, ALogP 2.43, HBA 7, HBD 1, PSA 116.57, QED 0.52
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1C(=O)N[C@@H]1CCN(Cc2cnn3ccc(C#N)cc23)C1
InChIKey: GTAIAJNEPXXYIE-QGZVFWFLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 404.43, ALogP 2.43, HBA 7, HBD 1, PSA 116.57, QED 0.52
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1C(=O)N[C@H]1CCCN(Cc2cnn3ccc(C#N)cc23)C1
InChIKey: CHZQEZTXBNJLKB-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.46, ALogP 2.82, HBA 7, HBD 1, PSA 116.57, QED 0.5
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1C(=O)N[C@@H]1CCCN(Cc2cnn3ccc(C#N)cc23)C1
InChIKey: CHZQEZTXBNJLKB-GOSISDBHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.46, ALogP 2.82, HBA 7, HBD 1, PSA 116.57, QED 0.5
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1C(=O)NC1CCN(Cc2cnn3ccc(C#N)cc23)CC1
InChIKey: YPZDVICKFMZPOJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.46, ALogP 2.82, HBA 7, HBD 1, PSA 116.57, QED 0.5
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(Cc2cnn3ccc(C#N)cc23)CC1
InChIKey: MYHOYMBKYWNWSV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 404.43, ALogP 2.38, HBA 7, HBD 0, PSA 107.78, QED 0.49
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1-c1nc(-c2cnn3ccc(Br)cc23)cs1
InChIKey: NPLWAYSYIBJAQU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 415.27, ALogP 5.1, HBA 6, HBD 0, PSA 73.33, QED 0.34
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1Cc1nc(-c2cnn3ccc(Br)cc23)cs1
InChIKey: MCUVKXKQXHMEHX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.3, ALogP 5.03, HBA 6, HBD 0, PSA 73.33, QED 0.34
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)C/C=C/c1cnn2ccc(Br)cc12
InChIKey: LMIJAEPPXWCTDH-NSCUHMNNSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 436.29, ALogP 3.8, HBA 6, HBD 0, PSA 94.58, QED 0.45
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(c2cnn3ccc(Br)cc23)C1
InChIKey: LQVKBARVOIWJGS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 465.33, ALogP 3.49, HBA 6, HBD 0, PSA 97.82, QED 0.43
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC(c2cnn3ccc(Br)cc23)C1
InChIKey: KCXDKVAJZGKNIR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.36, ALogP 3.88, HBA 6, HBD 0, PSA 97.82, QED 0.42
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(c2cnn3ccc(Br)cc23)CC1
InChIKey: HVJQVTHCASYNAM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.36, ALogP 3.88, HBA 6, HBD 0, PSA 97.82, QED 0.42
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1C(=O)N1CCC(c2cnn3ccc(Br)cc23)CC1
InChIKey: MFMUEZOGVNMZEA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 443.3, ALogP 4.33, HBA 5, HBD 0, PSA 80.75, QED 0.45
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CN(Cc2cnn3ccc(C#N)cc23)C1
InChIKey: YEWAXQPYHVTIGI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 426.46, ALogP 1.59, HBA 8, HBD 1, PSA 133.64, QED 0.47
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@H]1CCN(Cc2cnn3ccc(C#N)cc23)C1
InChIKey: ZQFBYVCYUBGNOI-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.49, ALogP 1.98, HBA 8, HBD 1, PSA 133.64, QED 0.46
Compound (SMILES): CSCCc1nc(-c2cccc(NC(=N)N)c2)oc1C
InChIKey: LDACHIYNXYKRLR-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using H3K4 peptide as substrate
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 290.39, ALogP 2.86, HBA 4, HBD 3, PSA 87.93, QED 0.58
Compound (SMILES): CC(=O)c1csc(Nc2ccc(Cl)cc2)n1
InChIKey: DQXYGEOCHXLMRH-UHFFFAOYSA-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 = 121000 nM (pChEMBL 3.9200000762939453)
Descriptors: MW 252.73, ALogP 3.74, HBA 4, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): CC(=O)c1csc(Nc2cccc(Cl)c2)n1
InChIKey: BGHAYCBQVYCCCL-UHFFFAOYSA-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 = 123000 nM (pChEMBL 3.9100000858306885)
Descriptors: MW 252.73, ALogP 3.74, HBA 4, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): CC(=O)c1csc(Nc2ccccc2C)n1
InChIKey: JUXPYJQPIVZMNM-UHFFFAOYSA-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 > 188000 nM (pChEMBL 3.7260000705718994)
Descriptors: MW 232.31, ALogP 3.4, HBA 4, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): CC(=O)c1csc(Nc2ccc(Br)cc2)n1
InChIKey: MGJGGKRIBWPMEO-UHFFFAOYSA-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 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 297.18, ALogP 3.85, HBA 4, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): CC(=O)c1csc(Nc2ccc(O)cc2)n1
InChIKey: PPFKHENTZYZFOX-UHFFFAOYSA-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 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 234.28, ALogP 2.79, HBA 5, HBD 2, PSA 62.22, QED 0.63
Compound (SMILES): CC(=O)c1csc(Nc2cccc(O)c2)n1
InChIKey: UXUQSNNZHWDCPY-UHFFFAOYSA-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 > 188000 nM (pChEMBL 3.7260000705718994)
Descriptors: MW 234.28, ALogP 2.79, HBA 5, HBD 2, PSA 62.22, QED 0.8
Compound (SMILES): COc1ccc(Nc2nc(C(C)=O)cs2)cc1
InChIKey: HLVGKVPTWYOYAV-UHFFFAOYSA-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 > 188000 nM (pChEMBL 3.7260000705718994)
Descriptors: MW 248.31, ALogP 3.1, HBA 5, HBD 1, PSA 51.22, QED 0.84
Compound (SMILES): CC(=O)c1csc(NC(=O)c2ccccc2)n1
InChIKey: QAWPUCIPBVXKBG-UHFFFAOYSA-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 > 188000 nM (pChEMBL 3.7260000705718994)
Descriptors: MW 246.29, ALogP 2.6, HBA 4, HBD 1, PSA 59.06, QED 0.85
Compound (SMILES): CC(=O)c1csc(NC(=O)Nc2ccccc2)n1
InChIKey: JLSZEVHVZXPHHQ-UHFFFAOYSA-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 > 188000 nM (pChEMBL 3.7260000705718994)
Descriptors: MW 261.31, ALogP 2.99, HBA 4, HBD 2, PSA 71.09, QED 0.83
Compound (SMILES): CC(=O)c1csc(NS(=O)(=O)c2ccccc2)n1
InChIKey: ORIWAFQUYXJHAP-UHFFFAOYSA-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 > 188000 nM (pChEMBL 3.7260000705718994)
Descriptors: MW 282.35, ALogP 2.15, HBA 5, HBD 1, PSA 76.13, QED 0.87
Compound (SMILES): O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccccc1
InChIKey: KLPMYYJSUCSYSB-UHFFFAOYSA-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 > 188000 nM (pChEMBL 3.7260000705718994)
Descriptors: MW 314.8, ALogP 4.72, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): O=S(=O)(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccccc1
InChIKey: LIRWRIWAWJDGEU-UHFFFAOYSA-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 = 85700 nM (pChEMBL 4.070000171661377)
Descriptors: MW 350.85, ALogP 4.26, HBA 4, HBD 1, PSA 59.06, QED 0.76
Compound (SMILES): CS(=O)(=O)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: LKEIVXRKPARZGA-UHFFFAOYSA-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 > 188000 nM (pChEMBL 3.7260000705718994)
Descriptors: MW 288.78, ALogP 2.84, HBA 4, HBD 1, PSA 59.06, QED 0.94