lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1cccc(F)c1)c1ccncc12
InChIKey: ROVRRTZZCDGHGR-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 333.32, ALogP 4.36, HBA 4, HBD 2, PSA 75.11, QED 0.54
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1ccc(Cl)cc1)c1ccncc12
InChIKey: FDLMFILSLBXXIV-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 349.78, ALogP 4.88, HBA 4, HBD 2, PSA 75.11, QED 0.52
Compound (SMILES): N#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnccc23)c1
InChIKey: LRXAHARGWLKIQK-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of C-terminal Nano-Luc fused human CK2alpha' expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of tracer K5 by NanoBRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 340.34, ALogP 4.1, HBA 5, HBD 2, PSA 98.9, QED 0.54
Compound (SMILES): CCOC(=O)c1oc2cnccc2c1Nc1ccc2c(c1)CC/C2=N/O
InChIKey: VLZBNNUEXCARSV-JCMHNJIXSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant assessed as inhibition of phosphorylated ERK production by cell based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 351.36, ALogP 3.87, HBA 7, HBD 2, PSA 96.95, QED 0.42
Compound (SMILES): C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3F)c3c(N)ncnn32)C1
InChIKey: SCJMHNYQTKWNRD-NDQYQSCMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 440.48, ALogP 4.36, HBA 7, HBD 2, PSA 102.22, QED 0.43
Compound (SMILES): Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1F)nc2[C@H]1CC[C@H](C(=O)Nc2nc3ccccc3[nH]2)CC1
InChIKey: ZBWFGEZHUGGSNJ-YHBQERECSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 596.67, ALogP 7.12, HBA 7, HBD 3, PSA 126.88, QED 0.19
Compound (SMILES): O=C(O)[C@H](CO)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: AEQNWAKXCRUVBS-RMMPXIALSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human TCPTP by pNPP hydrolysis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 709.8, ALogP 5.11, HBA 11, HBD 2, PSA 143.62, QED 0.12
Compound (SMILES): C[C@@H](O)[C@@H](CO)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: DKTGZHHOFGETSP-FAVJIJCPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human TCPTP by pNPP hydrolysis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 709.84, ALogP 5.41, HBA 11, HBD 2, PSA 126.55, QED 0.12
Compound (SMILES): O=C(O)[C@H](CO)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: AEQNWAKXCRUVBS-UZZWPBEWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human TCPTP by pNPP hydrolysis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 709.8, ALogP 5.11, HBA 11, HBD 2, PSA 143.62, QED 0.12
Compound (SMILES): C[C@@H](O)[C@@H](C(=O)O)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: FPBTWIVPYYOXID-SJIOWJNLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human TCPTP by pNPP hydrolysis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 723.82, ALogP 5.5, HBA 11, HBD 2, PSA 143.62, QED 0.11
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: RWUXVUTVRJKNCY-WZDZUFSDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human TCPTP by pNPP hydrolysis assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 769.89, ALogP 7.36, HBA 10, HBD 1, PSA 123.39, QED 0.08
Compound (SMILES): O=C(O)[C@H](Cc1ccc(O)cc1)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: SVDUEIPLOOODBA-WZDZUFSDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human TCPTP by pNPP hydrolysis assay
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 785.89, ALogP 7.07, HBA 11, HBD 2, PSA 143.62, QED 0.08
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: RWUXVUTVRJKNCY-LWQOTUEFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human TCPTP by pNPP hydrolysis assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 769.9, ALogP 7.36, HBA 10, HBD 1, PSA 123.39, QED 0.08
Compound (SMILES): O=C(O)[C@H](Cc1ccc(O)cc1)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: SVDUEIPLOOODBA-LWQOTUEFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human TCPTP by pNPP hydrolysis assay
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 785.89, ALogP 7.07, HBA 11, HBD 2, PSA 143.62, QED 0.08
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)n1cc(CNC(=O)c2ccccc2)nn1
InChIKey: PKTCPLNNXNCGKY-SFHVURJKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human TCPTP by pNPP hydrolysis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.4, ALogP 1.87, HBA 7, HBD 2, PSA 106.34, QED 0.61
Compound (SMILES): O=C(NCc1cn([C@@H](Cc2ccc(O)cc2)C(=O)O)nn1)c1ccccc1
InChIKey: KQCGNMQJSGNNRT-KRWDZBQOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human TCPTP by pNPP hydrolysis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.38, ALogP 1.78, HBA 6, HBD 3, PSA 117.34, QED 0.59
Compound (SMILES): Nc1nccc2c(S(=O)(=O)N3CCCNCC3)cccc12
InChIKey: QITCSTCJTLZZMU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of human PKCmu by RFBA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 306.39, ALogP 0.8, HBA 5, HBD 2, PSA 88.32, QED 0.86
Compound (SMILES): c1ccc(CN2CCC[C@H](Oc3ccc4cnccc4c3)C2)cc1
InChIKey: AKUKFSSRYRAGER-NRFANRHFSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 by IMAP assay
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 318.42, ALogP 4.28, HBA 3, HBD 0, PSA 25.36, QED 0.72
Compound (SMILES): O=c1[nH]ccc2cc(O[C@H]3CCCNC3)ccc12
InChIKey: SNQKPKFVSANKFP-LBPRGKRZSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by IMAP assay
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
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 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=C(CCC1=CCN(CCCc2ccc3ccccc3c2)C1=O)NO
InChIKey: ZIQAJFVTKUTVEP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 by fluorescence assay
Measurement: IC50 = 80100 nM (pChEMBL 4.099999904632568)
Descriptors: MW 338.41, ALogP 2.83, HBA 3, HBD 2, PSA 69.64, QED 0.6
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: QNNBMSGFNQRUEH-PQQSRXGVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 577.72, ALogP 4.58, HBA 6, HBD 3, PSA 119.41, QED 0.38
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: QNNBMSGFNQRUEH-XZVFQGBBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in HOS cells assessed as inhibition of cell fusion with HIV gp120 expressing HEK293 cells by LTR luciferase assay
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 577.72, ALogP 4.58, HBA 6, HBD 3, PSA 119.41, QED 0.38
Compound (SMILES): CCCCN1C(=O)[C@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: QNNBMSGFNQRUEH-QBYKQQEBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 577.72, ALogP 4.58, HBA 6, HBD 3, PSA 119.41, QED 0.38
Compound (SMILES): CCCCN1C(=O)[C@H]([C@@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: QNNBMSGFNQRUEH-OCPPCWRMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 577.72, ALogP 4.58, HBA 6, HBD 3, PSA 119.41, QED 0.38
Compound (SMILES): CCN(C[C@](O)(CNc1cccc2c1cnn2-c1ccc(F)cc1)C(F)(F)F)C(=O)c1c(Cl)cccc1Cl
InChIKey: BOOFQRVMDWIJAI-RUZDIDTESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 569.39, ALogP 6.34, HBA 5, HBD 2, PSA 70.39, QED 0.24
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2ccc(F)cc2)c(C)c1
InChIKey: NYUBGLMCJNSHOU-FQEVSTJZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 480.61, ALogP 5.18, HBA 5, HBD 2, PSA 76.02, QED 0.38
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC[C@@H](C)Nc2cc(C)cc3c2cnn3-c2ccc(F)cc2)c(C)c1
InChIKey: DUAIIDGYQAJNCH-HXUWFJFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 480.61, ALogP 5.18, HBA 5, HBD 2, PSA 76.02, QED 0.38
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2cccc(F)c2)c(C)c1
InChIKey: AZOAYVZLBPKVNI-FQEVSTJZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 480.61, ALogP 5.18, HBA 5, HBD 2, PSA 76.02, QED 0.38
Compound (SMILES): COc1ccc(-n2ncc3c(NC[C@H](C)NS(=O)(=O)c4c(C)cc(C)cc4C)cc(C)cc32)cc1
InChIKey: MLEVEAIQKPYKDY-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 492.65, ALogP 5.05, HBA 6, HBD 2, PSA 85.25, QED 0.36
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2ccc(C#N)cc2)c(C)c1
InChIKey: XMRGIPUNKSZLAK-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 487.63, ALogP 4.91, HBA 6, HBD 2, PSA 99.81, QED 0.39
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)c(C)c1
InChIKey: PKFKVFVRNKGKBI-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 540.71, ALogP 4.44, HBA 7, HBD 2, PSA 110.16, QED 0.34
Compound (SMILES): CNc1ccc(-n2ncc3c(NC[C@H](C)NS(=O)(=O)c4c(C)cc(C)cc4C)cc(C)cc32)cc1
InChIKey: NABAQPFPASAMJG-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 491.66, ALogP 5.08, HBA 6, HBD 3, PSA 88.05, QED 0.32
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2ccc(NC(C)C)cc2)c(C)c1
InChIKey: YZAWQDLRXQHILA-QHCPKHFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 519.72, ALogP 5.86, HBA 6, HBD 3, PSA 88.05, QED 0.26
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2ccc(NC3CC3)cc2)c(C)c1
InChIKey: HIBFQZVGDMCWDY-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 517.7, ALogP 5.61, HBA 6, HBD 3, PSA 88.05, QED 0.27
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2ccc(NCC(N)=O)cc2)c(C)c1
InChIKey: AIUGLKITLOOGIK-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 534.69, ALogP 3.94, HBA 7, HBD 4, PSA 131.14, QED 0.24
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2ccc(N[C@H](C)C(N)=O)cc2)c(C)c1
InChIKey: OEDUVHUTSHJFTC-FCHUYYIVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 548.71, ALogP 4.32, HBA 7, HBD 4, PSA 131.14, QED 0.23
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2ccc(N[C@@H](C)C(N)=O)cc2)c(C)c1
InChIKey: OEDUVHUTSHJFTC-VXKWHMMOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 548.71, ALogP 4.32, HBA 7, HBD 4, PSA 131.14, QED 0.23
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2cccc(NC(C)C)c2)c(C)c1
InChIKey: ZMQZRNRMTIABKS-QHCPKHFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 519.72, ALogP 5.86, HBA 6, HBD 3, PSA 88.05, QED 0.26
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2cccc(NC3CC3)c2)c(C)c1
InChIKey: YSAFUVFIXRAQRP-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 517.7, ALogP 5.61, HBA 6, HBD 3, PSA 88.05, QED 0.27
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2cccc(NCC(N)=O)c2)c(C)c1
InChIKey: KXSTXTOZZCYTKR-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 534.69, ALogP 3.94, HBA 7, HBD 4, PSA 131.14, QED 0.24
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2cccc(N[C@H](C)C(N)=O)c2)c(C)c1
InChIKey: FGSUIHRSUADICM-FCHUYYIVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 548.71, ALogP 4.32, HBA 7, HBD 4, PSA 131.14, QED 0.23
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2cccc(N[C@@H](C)C(N)=O)c2)c(C)c1
InChIKey: FGSUIHRSUADICM-VXKWHMMOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 548.71, ALogP 4.32, HBA 7, HBD 4, PSA 131.14, QED 0.23
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2cccc(N3CCCC(CO)C3)c2)c(C)c1
InChIKey: OKEMHXYCVVXUPH-PMCHYTPCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 575.78, ALogP 5.25, HBA 7, HBD 3, PSA 99.49, QED 0.25
Compound (SMILES): Cc1cc(NC[C@H](C)NS(C)(=O)=O)c2cnn(-c3cccc(C(=O)NC(C)C)c3)c2c1
InChIKey: CJXNMAIIHSGYMS-INIZCTEOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 443.57, ALogP 2.82, HBA 6, HBD 3, PSA 105.12, QED 0.5
Compound (SMILES): CCCS(=O)(=O)N[C@@H](C)CNc1cc(C)cc2c1cnn2-c1cccc(C(=O)NC(C)C)c1
InChIKey: YDHALGTVGXCGJR-SFHVURJKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 471.63, ALogP 3.6, HBA 6, HBD 3, PSA 105.12, QED 0.42
Compound (SMILES): Cc1cc(NC[C@H](C)NS(=O)(=O)C(C)C)c2cnn(-c3cccc(C(=O)NC(C)C)c3)c2c1
InChIKey: LYOSAMSHOLOGTO-SFHVURJKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 471.63, ALogP 3.6, HBA 6, HBD 3, PSA 105.12, QED 0.44
Compound (SMILES): Cc1cc(NC[C@H](C)NS(=O)(=O)C2CC2)c2cnn(-c3cccc(C(=O)NC(C)C)c3)c2c1
InChIKey: FNYSDOWPXRIBND-KRWDZBQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 469.61, ALogP 3.35, HBA 6, HBD 3, PSA 105.12, QED 0.45
Compound (SMILES): Cc1cc(NC[C@H](C)NS(=O)(=O)C2CC2)c2cnn(-c3cccc(C(=O)NCC(N)=O)c3)c2c1
InChIKey: WQBWGGUOTFJZNX-HNNXBMFYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 484.58, ALogP 1.43, HBA 7, HBD 4, PSA 148.21, QED 0.34
Compound (SMILES): Cc1cc(NC[C@H](C)NS(=O)(=O)C2CC2)c2cnn(-c3cccc(C(=O)N[C@@H](C)C(N)=O)c3)c2c1
InChIKey: VBDSLUKPCWJTPR-HOTGVXAUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 498.61, ALogP 1.82, HBA 7, HBD 4, PSA 148.21, QED 0.34
Compound (SMILES): Cc1cc(NC[C@H](C)NS(=O)(=O)C2CC2)c2cnn(-c3cccc(C(=O)N[C@H](C)C(N)=O)c3)c2c1
InChIKey: VBDSLUKPCWJTPR-JKSUJKDBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 498.61, ALogP 1.82, HBA 7, HBD 4, PSA 148.21, QED 0.34
Compound (SMILES): Cc1cc(NC[C@H](C)NS(=O)(=O)C2CC2)c2cnn(-c3cccc(C(=O)N(C)[C@H](C)C(N)=O)c3)c2c1
InChIKey: JXGFNTHVYMEJNJ-DLBZAZTESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 512.64, ALogP 2.16, HBA 7, HBD 3, PSA 139.42, QED 0.38
Compound (SMILES): Cc1cc(NC[C@H](C)NS(=O)(=O)C2CC2)c2cnn(-c3cccc(C(=O)N4CCC[C@H]4C(N)=O)c3)c2c1
InChIKey: YDWRQVQUDJRKQZ-SBUREZEXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 524.65, ALogP 2.31, HBA 7, HBD 3, PSA 139.42, QED 0.39
Compound (SMILES): Cc1cc(NC[C@H](C)NS(=O)(=O)C2CC2)c2cnn(-c3cccc(C(=O)N4CCCC(CO)C4)c3)c2c1
InChIKey: ZIHYVPFFLXVPAO-XJDOXCRVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: IC50 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 525.68, ALogP 3.06, HBA 7, HBD 3, PSA 116.56, QED 0.4
Compound (SMILES): O=C1C=C(Cc2ccc3ccccc3c2)C(=O)C=C1O
InChIKey: QEGICUFYTZGKRI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Competitive inhibition of human recombinant 5-LO expressed in Escherichia coli BL21 using 5 uM of arachidonic acid as substrate preincubated for 15 mins measured after 10 mins
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 264.28, ALogP 2.9, HBA 3, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): O=C(NC1CCCCC1)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIKey: YOGIUKKDKOWWHX-VWLOTQADSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 486.01, ALogP 7.21, HBA 3, HBD 1, PSA 46.92, QED 0.41
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIKey: ULCPSNSFZVTANO-RLSLOFABSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 502.01, ALogP 6.18, HBA 4, HBD 2, PSA 67.15, QED 0.44
Compound (SMILES): O=C(N[C@H]1CC[C@H](C(=O)O)CC1)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIKey: NJQWANVVYVPHJE-KHOMTPLRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 530.02, ALogP 6.52, HBA 4, HBD 2, PSA 84.22, QED 0.38
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(Cl)c1
InChIKey: OLLRSJLKNAIFCJ-VWLOTQADSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 558.41, ALogP 7.75, HBA 4, HBD 2, PSA 84.22, QED 0.25
Compound (SMILES): O=C(Nc1ccc(OC2(C(=O)O)CC2)cc1F)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIKey: QIOGTBSZDDTWRV-MHZLTWQESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 598.02, ALogP 7.53, HBA 5, HBD 2, PSA 93.45, QED 0.22
Compound (SMILES): O=C(Nc1ccc(-c2nnn[nH]2)cc1F)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIKey: BFWQNCCFSCRIGZ-VWLOTQADSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 565.99, ALogP 6.71, HBA 6, HBD 2, PSA 101.38, QED 0.24
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3ccccc32)c(C(F)(F)F)c1
InChIKey: HGULPEXUXHAGBL-VWLOTQADSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 555.98, ALogP 7.83, HBA 4, HBD 2, PSA 84.22, QED 0.25
Compound (SMILES): COc1ccc(-c2nc3cc(F)c(F)cc3n2[C@H](C(=O)N[C@H]2CC[C@H](C(=O)O)CC2)C2CCCCC2)c(OC)n1
InChIKey: UBXGEZISKCURBV-RPPIVITFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 556.61, ALogP 5.27, HBA 7, HBD 2, PSA 115.57, QED 0.39
Compound (SMILES): Cc1cc(C(=O)Nc2ccn[nH]2)c2nc(C)nc(N)c2c1
InChIKey: ICOTWOFYQBMZHO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 282.31, ALogP 1.8, HBA 5, HBD 3, PSA 109.58, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)c2cccc3c(N)nc(C)nc23)cn1
InChIKey: LMTXZFZMGKTSOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 293.33, ALogP 2.48, HBA 5, HBD 2, PSA 93.79, QED 0.76
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C)nc2)c2nc(C)nc(N)c2c1
InChIKey: AAKOOCDMPALFJX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 307.36, ALogP 2.78, HBA 5, HBD 2, PSA 93.79, QED 0.76
Compound (SMILES): Cc1cc(C(=O)Nc2cnc3[nH]ccc3c2)c2nc(C)nc(N)c2c1
InChIKey: GBDPQXWRBIUFBS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 332.37, ALogP 2.96, HBA 5, HBD 3, PSA 109.58, QED 0.52
Compound (SMILES): Cc1cc(C(=O)Nc2cn[nH]c2)c2nc(C)nc(N)c2c1
InChIKey: CSRASQPNXGJFFI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 282.31, ALogP 1.8, HBA 5, HBD 3, PSA 109.58, QED 0.66
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/C[C@@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: NEQZWEXWOFPKOT-JADIVCKYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human recombinant VEGFR1 expressed in Sf9 cells after 10 mins
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 362.38, ALogP 1.6, HBA 7, HBD 3, PSA 113.29, QED 0.65
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/CCCC(=O)C[C@H](Cl)C[C@H](C)OC2=O
InChIKey: HEECBHPHEJLGSX-UUSSSYRCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT-3 kinase expressed in insect cells after 90 mins
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 366.84, ALogP 4.1, HBA 5, HBD 1, PSA 72.83, QED 0.6
Compound (SMILES): COc1cc(O)c2c(c1)CCCCCC(=O)C[C@H](Cl)C[C@H](C)OC2=O
InChIKey: GLRILJLJSBHYAR-GXTWGEPZSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT-3 kinase expressed in insect cells after 90 mins
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.86, ALogP 4.02, HBA 5, HBD 1, PSA 72.83, QED 0.6
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/CCCC(=O)C[C@H](Br)C[C@H](C)OC2=O
InChIKey: OWTUABVVXBPDCL-UUSSSYRCSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human recombinant PDGFRalpha in cell free system after 60 mins
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 411.29, ALogP 4.26, HBA 5, HBD 1, PSA 72.83, QED 0.55
Compound (SMILES): COc1cc(O)c2c(c1)CCCCCC(=O)C[C@H](Br)C[C@H](C)OC2=O
InChIKey: HZJBJCWWHLYIKV-GXTWGEPZSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human recombinant PDGFRalpha in cell free system after 60 mins
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 413.31, ALogP 4.18, HBA 5, HBD 1, PSA 72.83, QED 0.55
Compound (SMILES): COc1cc(O)c2c(c1)/C=C\CCCC(=O)C[C@H](Cl)C[C@H](C)OC2=O
InChIKey: HEECBHPHEJLGSX-MDUKQBBOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT-3 kinase expressed in insect cells after 90 mins
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 366.84, ALogP 4.1, HBA 5, HBD 1, PSA 72.83, QED 0.6
Compound (SMILES): COc1cc(O)c2c(c1)/C=C\CCCC(=O)C[C@H](Br)C[C@H](C)OC2=O
InChIKey: OWTUABVVXBPDCL-MDUKQBBOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT-3 kinase expressed in insect cells after 90 mins
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 411.29, ALogP 4.26, HBA 5, HBD 1, PSA 72.83, QED 0.55
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/CCCC(=O)/C=C/C[C@H](C)OC2=O
InChIKey: HRKYCRIVTWSVJU-QMPRRMGGSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human recombinant VEGFR1 expressed in Sf9 cells after 10 mins
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 330.38, ALogP 3.66, HBA 5, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): COc1cc(O)c2c(c1)CCCCCC(=O)/C=C/C[C@H](C)OC2=O
InChIKey: JWTUFAOHKVRJNA-PPOCWRSBSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human recombinant c-kit kinase in cell free system after 30 mins
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 332.4, ALogP 3.58, HBA 5, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): COc1cc(O)c2c(c1)/C=C\CCCC(=O)/C=C/C[C@H](C)OC2=O
InChIKey: HRKYCRIVTWSVJU-ZONRLMOZSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human recombinant c-kit kinase in cell free system after 30 mins
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 330.38, ALogP 3.66, HBA 5, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): CSc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: KSAUCBGUWGWPDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Functional assay using 5-HT6 receptors.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 333.44, ALogP 2.9, HBA 6, HBD 0, PSA 64.33, QED 0.69
Compound (SMILES): CSc1nn2c(C)ccnc2c1S(=O)(=O)c1ccccc1
InChIKey: MZLLXENSSNWXKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Competitive Assay: Screening of the disclosed compounds for their potential ability to interact with serotonin 5-HT6 receptors was carried out by method of radioligand binding. For this purpose membrane species were prepared from expressing recombinant human 5-HT6 receptors HeLa cells by means of their homogenization in glass homogenizer with subsequent separation of plasmatic membranes from cell nucli, mitochondria's and cell wreckages by differential centrifugation. Determination of tested compounds binding to 5-HT6 receptors was carried out according to the method described in [Monsma F J Jr, Shen Y, Ward R P, Hamblin M W and Sibley D R, Cloning and expression of a novel serotonin receptor with high affinity for tricyclic psychotropic drugs. Mol. Pharmacol. 43:320-327, 1993].
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 319.41, ALogP 2.59, HBA 6, HBD 0, PSA 64.33, QED 0.69
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cccc(C)c21
InChIKey: BDNAVNHHUCPGAB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor in cell free system
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 406.57, ALogP 5.2, HBA 3, HBD 1, PSA 51.1, QED 0.67
Compound (SMILES): CSc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccc(F)cc1
InChIKey: ZKKWRCSTEPFZDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: Radioligand binding assay using 5-HT6 receptors.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 351.43, ALogP 3.04, HBA 6, HBD 0, PSA 64.33, QED 0.54
Compound (SMILES): CNc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: YPVOSIDECMYMTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as inhibition of alpha-Me-serotonin-induced intracellular calcium mobilization
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 316.39, ALogP 2.22, HBA 6, HBD 1, PSA 76.36, QED 0.8
Compound (SMILES): CNc1nn2c(C)ccnc2c1S(=O)(=O)c1ccccc1
InChIKey: PVCZORLSESOJBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Competitive Assay: Screening of the disclosed compounds for their potential ability to interact with serotonin 5-HT6 receptors was carried out by method of radioligand binding. For this purpose membrane species were prepared from expressing recombinant human 5-HT6 receptors HeLa cells by means of their homogenization in glass homogenizer with subsequent separation of plasmatic membranes from cell nucli, mitochondria's and cell wreckages by differential centrifugation. Determination of tested compounds binding to 5-HT6 receptors was carried out according to the method described in [Monsma F J Jr, Shen Y, Ward R P, Hamblin M W and Sibley D R, Cloning and expression of a novel serotonin receptor with high affinity for tricyclic psychotropic drugs. Mol. Pharmacol. 43:320-327, 1993].
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 302.36, ALogP 1.91, HBA 6, HBD 1, PSA 76.36, QED 0.8
Compound (SMILES): CNc1nn2c(COC)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: DXULVPMDABIRHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Competitive Assay: Screening of the disclosed compounds for their potential ability to interact with serotonin 5-HT6 receptors was carried out by method of radioligand binding. For this purpose membrane species were prepared from expressing recombinant human 5-HT6 receptors HeLa cells by means of their homogenization in glass homogenizer with subsequent separation of plasmatic membranes from cell nucli, mitochondria's and cell wreckages by differential centrifugation. Determination of tested compounds binding to 5-HT6 receptors was carried out according to the method described in [Monsma F J Jr, Shen Y, Ward R P, Hamblin M W and Sibley D R, Cloning and expression of a novel serotonin receptor with high affinity for tricyclic psychotropic drugs. Mol. Pharmacol. 43:320-327, 1993].
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 346.41, ALogP 2.06, HBA 7, HBD 1, PSA 85.59, QED 0.76
Compound (SMILES): CNc1nn2c(C)cc(CO)nc2c1S(=O)(=O)c1ccccc1
InChIKey: XAXZRPBFUDLBQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Competitive Assay: Screening of the disclosed compounds for their potential ability to interact with serotonin 5-HT6 receptors was carried out by method of radioligand binding. For this purpose membrane species were prepared from expressing recombinant human 5-HT6 receptors HeLa cells by means of their homogenization in glass homogenizer with subsequent separation of plasmatic membranes from cell nucli, mitochondria's and cell wreckages by differential centrifugation. Determination of tested compounds binding to 5-HT6 receptors was carried out according to the method described in [Monsma F J Jr, Shen Y, Ward R P, Hamblin M W and Sibley D R, Cloning and expression of a novel serotonin receptor with high affinity for tricyclic psychotropic drugs. Mol. Pharmacol. 43:320-327, 1993].
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 332.38, ALogP 1.4, HBA 7, HBD 2, PSA 96.59, QED 0.75
Compound (SMILES): CNc1nn2cccnc2c1S(=O)(=O)c1cccc(Cl)c1
InChIKey: KPHVCQHKHZETCF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Competitive Assay: Screening of the disclosed compounds for their potential ability to interact with serotonin 5-HT6 receptors was carried out by method of radioligand binding. For this purpose membrane species were prepared from expressing recombinant human 5-HT6 receptors HeLa cells by means of their homogenization in glass homogenizer with subsequent separation of plasmatic membranes from cell nucli, mitochondria's and cell wreckages by differential centrifugation. Determination of tested compounds binding to 5-HT6 receptors was carried out according to the method described in [Monsma F J Jr, Shen Y, Ward R P, Hamblin M W and Sibley D R, Cloning and expression of a novel serotonin receptor with high affinity for tricyclic psychotropic drugs. Mol. Pharmacol. 43:320-327, 1993].
Measurement: IC50 = 5.01 nM (pChEMBL 8.300000190734863)
Descriptors: MW 322.78, ALogP 2.26, HBA 6, HBD 1, PSA 76.36, QED 0.8
Compound (SMILES): CNc1nn2cccnc2c1S(=O)(=O)c1ccc(F)cc1
InChIKey: CJNJTBVSPDHDIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Competitive Assay: Screening of the disclosed compounds for their potential ability to interact with serotonin 5-HT6 receptors was carried out by method of radioligand binding. For this purpose membrane species were prepared from expressing recombinant human 5-HT6 receptors HeLa cells by means of their homogenization in glass homogenizer with subsequent separation of plasmatic membranes from cell nucli, mitochondria's and cell wreckages by differential centrifugation. Determination of tested compounds binding to 5-HT6 receptors was carried out according to the method described in [Monsma F J Jr, Shen Y, Ward R P, Hamblin M W and Sibley D R, Cloning and expression of a novel serotonin receptor with high affinity for tricyclic psychotropic drugs. Mol. Pharmacol. 43:320-327, 1993].
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 306.32, ALogP 1.74, HBA 6, HBD 1, PSA 76.36, QED 0.75
Compound (SMILES): COc1ccccc1OC
InChIKey: ABDKAPXRBAPSQN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 8630 nM (pChEMBL 5.059999942779541)
Descriptors: MW 138.17, ALogP 1.7, HBA 2, HBD 0, PSA 18.46, QED 0.62
Compound (SMILES): COc1ccc(OC)cc1
InChIKey: OHBQPCCCRFSCAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 138.17, ALogP 1.7, HBA 2, HBD 0, PSA 18.46, QED 0.62
Compound (SMILES): COc1ccc(OC)c(OC)c1
InChIKey: AGIQIOSHSMJYJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 168.19, ALogP 1.71, HBA 3, HBD 0, PSA 27.69, QED 0.69
Compound (SMILES): Cl.NC1CCc2ccccc2CC1=O
InChIKey: YGGOSFPNPAAKEW-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Bos taurus
UniProt: P00727
Assay: Inhibition of bovine kidney cytosolic leucine aminopeptidase using L-leucine-p-nitroanilide as substrate after 30 mins by Dixon plot analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 175.23, ALogP 1.07, HBA 2, HBD 1, PSA 43.09, QED 0.6
Compound (SMILES): CCN(Cc1cc(-c2cnn(C)c2)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)C1CC1
InChIKey: RPYZMEMQTMVNLG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in 293 cells by liquid scintillation counting in presence of 0.2 % HSA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 447.54, ALogP 4.15, HBA 5, HBD 1, PSA 84.66, QED 0.53
Compound (SMILES): CCN(Cc1cc(-c2cnc3ccccc3c2)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)C1CC1
InChIKey: XJASFYLHOFTMBH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in 293 cells by liquid scintillation counting in presence of 0.2 % HSA
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 494.59, ALogP 5.96, HBA 4, HBD 1, PSA 79.73, QED 0.31
Compound (SMILES): CCN(Cc1cc(-c2ccc(F)cn2)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)C1CC1
InChIKey: PQOBPLIIADMJMH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in 293 cells by liquid scintillation counting in presence of 0.2 % HSA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 462.52, ALogP 4.95, HBA 4, HBD 1, PSA 79.73, QED 0.49
Compound (SMILES): CCOc1ccc(-c2ccc(-c3cc(CC(=O)[O-])ccc3OC)c(CN(CC)C(=O)C3CC3)c2)cn1.[Na+]
InChIKey: KKQXNJWVSUWKOH-UHFFFAOYSA-M
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in 293 cells by liquid scintillation counting in presence of 0.2 % HSA
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 488.58, ALogP 5.21, HBA 5, HBD 1, PSA 88.96, QED 0.4
Compound (SMILES): CCN(Cc1cc(-c2ncc(OC)cn2)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)C1CC1
InChIKey: XBEGSMBAOUVMHZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in 293 cells by liquid scintillation counting in presence of 0.2 % HSA
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 475.55, ALogP 4.21, HBA 6, HBD 1, PSA 101.85, QED 0.47
Compound (SMILES): CCOC(=O)c1sc2cnccc2c1Nc1ccc2c(c1)CC/C2=N/O
InChIKey: PTMZDVIBDZFFRW-JCMHNJIXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 367.43, ALogP 4.34, HBA 7, HBD 2, PSA 83.81, QED 0.41
Compound (SMILES): CC(=O)N1CCC(NC(=O)NC2CCCCCC2)CC1
InChIKey: LTDFSPICBQXVRT-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 281.4, ALogP 2.02, HBA 2, HBD 2, PSA 61.44, QED 0.76
Compound (SMILES): CC(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: WGDIJYGQSIUZOV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU displacement assay
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 329.32, ALogP 2.84, HBA 2, HBD 2, PSA 61.44, QED 0.88