lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNC2CC2c2cccc(Cl)c2)c1
InChIKey: SLFXGXAWJWFFCO-JPXCIIHESA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse iNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide by hemoglobin capture assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 400.95, ALogP 2.92, HBA 5, HBD 3, PSA 72.2, QED 0.59
Compound (SMILES): Cc1cccc(C2CC2NCCO[C@H]2CNC[C@H]2Cc2cc(C)cc(N)n2)c1
InChIKey: AMEMBWOWTMXVHT-QBKZBJQZSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse iNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide by hemoglobin capture assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 380.54, ALogP 2.57, HBA 5, HBD 3, PSA 72.2, QED 0.61
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCN[C@H]2C[C@@H]2c2cccc(F)c2)c1
InChIKey: OPKCBCPSRYBLIJ-DBOLQNLKSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse iNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide by hemoglobin capture assay
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 384.5, ALogP 2.4, HBA 5, HBD 3, PSA 72.2, QED 0.61
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNC2CC2c2cccc(F)c2)c1
InChIKey: OPKCBCPSRYBLIJ-JPXCIIHESA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse iNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide by hemoglobin capture assay
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.5, ALogP 2.4, HBA 5, HBD 3, PSA 72.2, QED 0.61
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: UXIFXRPPOKZVPG-DUOVIKOCSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of latency-associated peptide binding to Integrin alphaVbeta6 receptor (unknown origin) by competitive ELISA
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 647.69, ALogP -1.11, HBA 7, HBD 10, PSA 260.49, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: UXIFXRPPOKZVPG-TUGCOKMYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 647.69, ALogP -1.11, HBA 7, HBD 10, PSA 260.49, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
InChIKey: AGSQFOYLHPCNBU-SEDAZVQISA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 624.66, ALogP -1.89, HBA 8, HBD 10, PSA 264.93, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: AGSQFOYLHPCNBU-IBPRQYQWSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 624.66, ALogP -1.89, HBA 8, HBD 10, PSA 264.93, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: SZBGXIGBOYKYGD-ZKNHNOBHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 = 3871 nM (pChEMBL 5.409999847412109)
Descriptors: MW 590.59, ALogP -2.97, HBA 8, HBD 10, PSA 282, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: SZBGXIGBOYKYGD-KSVNGYGVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 590.59, ALogP -2.97, HBA 8, HBD 10, PSA 282, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@@H](CCCCN)NC1=O
InChIKey: LMCAPKVVZZHYLE-TWFHAPMSSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of latency-associated peptide binding to Integrin alphaVbeta6 receptor (unknown origin) by competitive ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 589.65, ALogP -2.7, HBA 8, HBD 10, PSA 270.72, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: LMCAPKVVZZHYLE-RYLXDESZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to Integrin alpha2bbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 589.65, ALogP -2.7, HBA 8, HBD 10, PSA 270.72, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: WXSLOTVKKDWKQR-MIALQEHNSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.6, ALogP -2.33, HBA 7, HBD 8, PSA 235.91, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: WXSLOTVKKDWKQR-OGNFBWPZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 558.6, ALogP -2.33, HBA 7, HBD 8, PSA 235.91, QED 0.11
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC1=O
InChIKey: YBGMAGXRECTCHQ-XAMWDVODSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.61, ALogP -2.18, HBA 7, HBD 9, PSA 244.7, QED 0.1
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC1=O
InChIKey: YBGMAGXRECTCHQ-CPLUKWAASA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 560.61, ALogP -2.18, HBA 7, HBD 9, PSA 244.7, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)CNC1=O
InChIKey: ZPLWVCHCWZALGS-SUNYJGFJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to Integrin alpha2bbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.53, ALogP -3.2, HBA 7, HBD 9, PSA 244.7, QED 0.1
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NZCHGHMPHKCWLR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 in human MV4-11 cells assessed as inhibition of Erk1/2 phosphorylation after 20 hrs by Western blotting analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 448.79, ALogP 5.46, HBA 5, HBD 3, PSA 104.82, QED 0.38
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(Nc3ncnc4[nH]ncc34)cc2)c1
InChIKey: SSOPBCAOUYATLR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Danio rerio
UniProt: Q5GIT4
Assay: Inhibition of VEGFR2 in transgenic zebrafish embryo assessed as inhibition of intersegmental vessels formation measured 33 hrs post fertilization by fluorescence microscopic analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.39, ALogP 3.75, HBA 6, HBD 4, PSA 116.85, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1ccc(Nc2ncnc3[nH]ncc23)cc1
InChIKey: JWEDGONIPHOTHT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Danio rerio
UniProt: Q5GIT4
Assay: Inhibition of VEGFR2 in transgenic zebrafish embryo assessed as inhibition of intersegmental vessels formation measured 33 hrs post fertilization by fluorescence microscopic analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.26, ALogP 4.5, HBA 5, HBD 4, PSA 107.62, QED 0.39
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(Nc3ncnc4[nH]ncc34)cc2)c1C
InChIKey: VWCFFXCKCOGDHF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Danio rerio
UniProt: Q5GIT4
Assay: Inhibition of VEGFR2 in transgenic zebrafish embryo assessed as inhibition of intersegmental vessels formation measured 33 hrs post fertilization by fluorescence microscopic analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.42, ALogP 4.36, HBA 5, HBD 4, PSA 107.62, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3[nH]ncc23)cc1)Nc1ccc(C(F)(F)F)cc1
InChIKey: NCYWRKUXDWOIBL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Danio rerio
UniProt: Q5GIT4
Assay: Inhibition of VEGFR2 in transgenic zebrafish embryo assessed as inhibition of intersegmental vessels formation measured 33 hrs post fertilization by fluorescence microscopic analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.36, ALogP 4.76, HBA 5, HBD 4, PSA 107.62, QED 0.39
Compound (SMILES): CC(NC(=O)Nc1ccc(Nc2ncnc3[nH]ncc23)cc1)c1ccccc1
InChIKey: PWXYTXQUAQRJAT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Danio rerio
UniProt: Q5GIT4
Assay: Inhibition of VEGFR2 in transgenic zebrafish embryo assessed as inhibition of intersegmental vessels formation measured 33 hrs post fertilization by fluorescence microscopic analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.42, ALogP 3.98, HBA 5, HBD 4, PSA 107.62, QED 0.42
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(Oc3ncnc4[nH]ncc34)cc2)c1
InChIKey: UKVCFSOPAQDUHB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Danio rerio
UniProt: Q5GIT4
Assay: Inhibition of VEGFR2 in transgenic zebrafish embryo assessed as inhibition of intersegmental vessels formation measured 33 hrs post fertilization by fluorescence microscopic analysis
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 376.38, ALogP 3.8, HBA 6, HBD 3, PSA 114.05, QED 0.49
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1ccc(Oc2ncnc3[nH]ncc23)cc1
InChIKey: ZDABLTOZCXSNEA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Danio rerio
UniProt: Q5GIT4
Assay: Inhibition of VEGFR2 in transgenic zebrafish embryo assessed as inhibition of intersegmental vessels formation measured 33 hrs post fertilization by fluorescence microscopic analysis
Measurement: IC50 = 74700 nM (pChEMBL 4.130000114440918)
Descriptors: MW 425.25, ALogP 4.55, HBA 5, HBD 3, PSA 104.82, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(Oc3ncnc4[nH]ncc34)cc2)c1C
InChIKey: XGSWZLFJJSMWPI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Danio rerio
UniProt: Q5GIT4
Assay: Inhibition of VEGFR2 in transgenic zebrafish embryo assessed as inhibition of intersegmental vessels formation measured 33 hrs post fertilization by fluorescence microscopic analysis
Measurement: IC50 = 98800 nM (pChEMBL 4)
Descriptors: MW 374.4, ALogP 4.41, HBA 5, HBD 3, PSA 104.82, QED 0.49
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(C(F)(F)F)cc1
InChIKey: PPLYMEJBBVJECW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3-ITD mutant (unknown origin)
Measurement: Kd = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 414.35, ALogP 4.81, HBA 5, HBD 3, PSA 104.82, QED 0.44
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(Oc3ncnc4c3cnn4C)cc2)c1
InChIKey: SFXJOPJCHZOWAT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Danio rerio
UniProt: Q5GIT4
Assay: Inhibition of VEGFR2 in transgenic zebrafish embryo assessed as inhibition of intersegmental vessels formation measured 33 hrs post fertilization by fluorescence microscopic analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.4, ALogP 3.81, HBA 7, HBD 2, PSA 103.19, QED 0.54
Compound (SMILES): Cn1ncc2c(Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)ncnc21
InChIKey: JIWVARRTFYLYOQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Danio rerio
UniProt: Q5GIT4
Assay: Inhibition of VEGFR2 in transgenic zebrafish embryo assessed as inhibition of intersegmental vessels formation measured 33 hrs post fertilization by fluorescence microscopic analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.37, ALogP 4.82, HBA 6, HBD 2, PSA 93.96, QED 0.49
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(Oc2ncnc3[nH]ncc23)c1
InChIKey: DUAXMDPWOSWFOO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Danio rerio
UniProt: Q5GIT4
Assay: Inhibition of VEGFR2 in transgenic zebrafish embryo assessed as inhibition of intersegmental vessels formation measured 33 hrs post fertilization by fluorescence microscopic analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.35, ALogP 4.81, HBA 5, HBD 3, PSA 104.82, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1cccc(Oc2ncnc3[nH]ncc23)c1
InChIKey: APXHFYKTUZWPIJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Danio rerio
UniProt: Q5GIT4
Assay: Inhibition of VEGFR2 in transgenic zebrafish embryo assessed as inhibition of intersegmental vessels formation measured 33 hrs post fertilization by fluorescence microscopic analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.25, ALogP 4.55, HBA 5, HBD 3, PSA 104.82, QED 0.45
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)Nc1cccc(Oc2ncnc3[nH]ncc23)c1
InChIKey: IHEVLQKGFWWIEI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Danio rerio
UniProt: Q5GIT4
Assay: Inhibition of VEGFR2 in transgenic zebrafish embryo assessed as inhibition of intersegmental vessels formation measured 33 hrs post fertilization by fluorescence microscopic analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.36, ALogP 4.35, HBA 5, HBD 2, PSA 92.79, QED 0.51
Compound (SMILES): O=C(Cc1ccc(Br)cc1)Nc1cccc(Oc2ncnc3[nH]ncc23)c1
InChIKey: MXCDPUJELOTUHB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Danio rerio
UniProt: Q5GIT4
Assay: Inhibition of VEGFR2 in transgenic zebrafish embryo assessed as inhibition of intersegmental vessels formation measured 33 hrs post fertilization by fluorescence microscopic analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.26, ALogP 4.09, HBA 5, HBD 2, PSA 92.79, QED 0.5
Compound (SMILES): O=C(Nc1cccc(Oc2ncnc3[nH]ncc23)c1)c1ccc(C(F)(F)F)cc1
InChIKey: RIGIEHDTVCPMDK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Danio rerio
UniProt: Q5GIT4
Assay: Inhibition of VEGFR2 in transgenic zebrafish embryo assessed as inhibition of intersegmental vessels formation measured 33 hrs post fertilization by fluorescence microscopic analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.33, ALogP 4.42, HBA 5, HBD 2, PSA 92.79, QED 0.53
Compound (SMILES): O=C(Nc1cccc(Oc2ncnc3[nH]ncc23)c1)c1ccc(Br)cc1
InChIKey: CAKCWVMJYXCZCX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Danio rerio
UniProt: Q5GIT4
Assay: Inhibition of VEGFR2 in transgenic zebrafish embryo assessed as inhibition of intersegmental vessels formation measured 33 hrs post fertilization by fluorescence microscopic analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.23, ALogP 4.16, HBA 5, HBD 2, PSA 92.79, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)c1ccc(Br)cc1
InChIKey: ZMHUAURSSPWVGN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Danio rerio
UniProt: Q5GIT4
Assay: Inhibition of VEGFR2 in transgenic zebrafish embryo assessed as inhibition of intersegmental vessels formation measured 33 hrs post fertilization by fluorescence microscopic analysis
Measurement: IC50 = 74700 nM (pChEMBL 4.130000114440918)
Descriptors: MW 410.23, ALogP 4.16, HBA 5, HBD 2, PSA 92.79, QED 0.53
Compound (SMILES): O=C(Cc1ccc(Br)cc1)Nc1ccc(Oc2ncnc3[nH]ncc23)cc1
InChIKey: RGMYTZVNRAGGPE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Danio rerio
UniProt: Q5GIT4
Assay: Inhibition of VEGFR2 in transgenic zebrafish embryo assessed as inhibition of intersegmental vessels formation measured 33 hrs post fertilization by fluorescence microscopic analysis
Measurement: IC50 = 74700 nM (pChEMBL 4.130000114440918)
Descriptors: MW 424.26, ALogP 4.09, HBA 5, HBD 2, PSA 92.79, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(Oc2ncnc3[nH]ncc23)cc1
InChIKey: ZCBKNYPBRJBNLL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Danio rerio
UniProt: Q5GIT4
Assay: Inhibition of VEGFR2 in transgenic zebrafish embryo assessed as inhibition of intersegmental vessels formation measured 33 hrs post fertilization by fluorescence microscopic analysis
Measurement: IC50 = 20230 nM (pChEMBL 4.690000057220459)
Descriptors: MW 346.35, ALogP 3.79, HBA 5, HBD 3, PSA 104.82, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1cccnc1
InChIKey: KFUQJGBOFJJPNY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Danio rerio
UniProt: Q5GIT4
Assay: Inhibition of VEGFR2 in transgenic zebrafish embryo assessed as inhibition of intersegmental vessels formation measured 33 hrs post fertilization by fluorescence microscopic analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.34, ALogP 3.18, HBA 6, HBD 3, PSA 117.71, QED 0.52
Compound (SMILES): CC(NC(=O)Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)c1ccccc1
InChIKey: MIWZYZZIWMTBTD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Danio rerio
UniProt: Q5GIT4
Assay: Inhibition of VEGFR2 in transgenic zebrafish embryo assessed as inhibition of intersegmental vessels formation measured 33 hrs post fertilization by fluorescence microscopic analysis
Measurement: IC50 > 98200 nM (pChEMBL 4.007999897003174)
Descriptors: MW 374.4, ALogP 4.03, HBA 5, HBD 3, PSA 104.82, QED 0.49
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)NC1CCCCC1
InChIKey: CQEDTVBKKZWBLM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Danio rerio
UniProt: Q5GIT4
Assay: Inhibition of VEGFR2 in transgenic zebrafish embryo assessed as inhibition of intersegmental vessels formation measured 33 hrs post fertilization by fluorescence microscopic analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.4, ALogP 3.6, HBA 5, HBD 3, PSA 104.82, QED 0.67
Compound (SMILES): O=C(NCC1CCCCC1)Nc1ccc(Oc2ncnc3[nH]ncc23)cc1
InChIKey: VLGJCFHJGFMVLX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Danio rerio
UniProt: Q5GIT4
Assay: Inhibition of VEGFR2 in transgenic zebrafish embryo assessed as inhibition of intersegmental vessels formation measured 33 hrs post fertilization by fluorescence microscopic analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.43, ALogP 3.85, HBA 5, HBD 3, PSA 104.82, QED 0.64
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1ccc(Oc2ncnc3[nH]ncc23)cc1
InChIKey: GXAOAPJGDJRCES-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Danio rerio
UniProt: Q5GIT4
Assay: Inhibition of VEGFR2 in transgenic zebrafish embryo assessed as inhibition of intersegmental vessels formation measured 33 hrs post fertilization by fluorescence microscopic analysis
Measurement: IC50 = 89400 nM (pChEMBL 4.050000190734863)
Descriptors: MW 364.34, ALogP 3.93, HBA 5, HBD 3, PSA 104.82, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(N2CCOCC2)cc1
InChIKey: QYWLCGURHJOURE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Danio rerio
UniProt: Q5GIT4
Assay: Inhibition of VEGFR2 in transgenic zebrafish embryo assessed as inhibition of intersegmental vessels formation measured 33 hrs post fertilization by fluorescence microscopic analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.46, ALogP 3.63, HBA 7, HBD 3, PSA 117.29, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: RSRQFBNVFQZQRN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3-ITD mutant (unknown origin)
Measurement: Kd = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 414.35, ALogP 4.81, HBA 5, HBD 3, PSA 104.82, QED 0.44
Compound (SMILES): CC(C)c1cccc(NC(=O)Nc2ccc(Oc3ncnc4[nH]ncc34)cc2)c1
InChIKey: FLGQCNMOCNDXHW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Danio rerio
UniProt: Q5GIT4
Assay: Inhibition of VEGFR2 in transgenic zebrafish embryo assessed as inhibition of intersegmental vessels formation measured 33 hrs post fertilization by fluorescence microscopic analysis
Measurement: IC50 = 7730 nM (pChEMBL 5.110000133514404)
Descriptors: MW 388.43, ALogP 4.91, HBA 5, HBD 3, PSA 104.82, QED 0.45
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1cccc(F)c1
InChIKey: NMIMNNFWSUROHT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Danio rerio
UniProt: Q5GIT4
Assay: Inhibition of VEGFR2 in transgenic zebrafish embryo assessed as inhibition of intersegmental vessels formation measured 33 hrs post fertilization by fluorescence microscopic analysis
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 364.34, ALogP 3.93, HBA 5, HBD 3, PSA 104.82, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1cccc(OC(F)(F)F)c1
InChIKey: GBJNDWYKXHMGPB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Danio rerio
UniProt: Q5GIT4
Assay: Inhibition of VEGFR2 in transgenic zebrafish embryo assessed as inhibition of intersegmental vessels formation measured 33 hrs post fertilization by fluorescence microscopic analysis
Measurement: IC50 = 17760 nM (pChEMBL 4.75)
Descriptors: MW 430.35, ALogP 4.69, HBA 6, HBD 3, PSA 114.05, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: DYHSLBIWHZGQQA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Danio rerio
UniProt: Q5GIT4
Assay: Inhibition of VEGFR2 in transgenic zebrafish embryo assessed as inhibition of intersegmental vessels formation measured 33 hrs post fertilization by fluorescence microscopic analysis
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 482.34, ALogP 5.83, HBA 5, HBD 3, PSA 104.82, QED 0.32
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: GTISFBOEAJPQNU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Danio rerio
UniProt: Q5GIT4
Assay: Inhibition of VEGFR2 in transgenic zebrafish embryo assessed as inhibition of intersegmental vessels formation measured 33 hrs post fertilization by fluorescence microscopic analysis
Measurement: IC50 = 8460 nM (pChEMBL 5.070000171661377)
Descriptors: MW 448.79, ALogP 5.46, HBA 5, HBD 3, PSA 104.82, QED 0.38
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NC[C@H](NC(=O)CNC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC)C(C)C
InChIKey: SSURIIAIKWTPNE-IQJFSRJNSA-N
Target: Palmitoyl-protein thioesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P50897
Assay: Inhibition of PPT1 (unknown origin) in cell lysates using fluorescent-based MUGSP as substrate after 1 to 3 hrs
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1038.43
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NC[C@H](NC(=O)CNC(=O)CCNc1ccc([N+](=O)[O-])c2nonc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC)C(C)C
InChIKey: CQPCNNXVJOCOJA-RLVKOSCQSA-N
Target: Palmitoyl-protein thioesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P50897
Assay: Inhibition of PPT1 in human fibroblast/lymphoblast cell lysate using fluorescent-based MUGSP as substrate after 1 to 3 hrs
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1230.56
Compound (SMILES): CC(C)=C1C[C@H]2[C@@H](CC[C@@]2(C)O)[C@@](C)(O)CC1=O
InChIKey: TXIKNNOOLCGADE-OSRDXIQISA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) assessed as decrease in p-nitrophenol production from pNPP substrate after 30 mins by HTS7000 bioassay reader analysis
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 252.35, ALogP 2.21, HBA 3, HBD 2, PSA 57.53, QED 0.65
Compound (SMILES): Cc1cc2c(cc1-n1cnc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
InChIKey: NYMREQCAQSXAJL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Partial agonist activity at RXRalpha (unknown origin) expressed in COS1 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 362.47, ALogP 5.38, HBA 3, HBD 1, PSA 55.12, QED 0.67
Compound (SMILES): Cc1cc2c(cc1-n1c(N)nc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
InChIKey: WWFKXOHNVWKPRM-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Partial agonist activity at RXRalpha (unknown origin) expressed in COS1 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 377.49, ALogP 4.96, HBA 4, HBD 2, PSA 81.14, QED 0.66
Compound (SMILES): Cc1cc2c(cc1-n1c(C(F)(F)F)nc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
InChIKey: GBMUQLAGEWYKTJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in HCT-116 cells co-transfected with pFR-Luc measured after 24 hrs by renilla based dual-luciferase report assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.47, ALogP 6.4, HBA 3, HBD 1, PSA 55.12, QED 0.51
Compound (SMILES): Cc1cc2c(cc1-n1ccc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
InChIKey: VQOPKHQLHMCHMC-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Partial agonist activity at RXRalpha (unknown origin) expressed in COS1 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 361.49, ALogP 5.99, HBA 2, HBD 1, PSA 42.23, QED 0.61
Compound (SMILES): Oc1ccc(C2CC(c3ccc(O)cc3O)=NN2)cc1
InChIKey: PMVTZXKZZOVTPW-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in diphenolase activity using L-DOPA substrate pre-incubated for 20 mins at 30 degC
Measurement: IC50 = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 270.29, ALogP 2.24, HBA 5, HBD 4, PSA 85.08, QED 0.67
Compound (SMILES): Oc1cccc(C2CC(c3ccc(O)cc3O)=NN2)c1
InChIKey: SAZRINUAYIPJNY-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in diphenolase activity using L-DOPA substrate pre-incubated for 20 mins at 30 degC
Measurement: IC50 = 837 nM (pChEMBL 6.079999923706055)
Descriptors: MW 270.29, ALogP 2.24, HBA 5, HBD 4, PSA 85.08, QED 0.67
Compound (SMILES): COc1cc(C2CC(c3ccc(O)cc3O)=NN2)ccc1O
InChIKey: HEIULSZHDWHAMC-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in diphenolase activity using L-DOPA substrate pre-incubated for 20 mins at 30 degC
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 300.31, ALogP 2.25, HBA 6, HBD 4, PSA 94.31, QED 0.7
Compound (SMILES): COc1cc(OC)cc(-c2nc(-c3ccc(O)cc3O)cs2)c1
InChIKey: IWJSKEHWBATNQN-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in diphenolase activity using L-DOPA substrate pre-incubated for 20 mins at 30 degC
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 329.38, ALogP 3.91, HBA 6, HBD 2, PSA 71.81, QED 0.76
Compound (SMILES): CC(=O)N1N=C(c2ccc(O)cc2O)CC1c1ccc(O)c(O)c1
InChIKey: RRPRXRJPSHVHSV-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in diphenolase activity using L-DOPA substrate pre-incubated for 20 mins at 30 degC
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 328.32, ALogP 2.21, HBA 6, HBD 4, PSA 113.59, QED 0.63
Compound (SMILES): CC(=O)N1N=C(c2ccc(O)cc2O)CC1c1ccc(O)cc1
InChIKey: PVMFUGSGMITKLQ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in diphenolase activity using L-DOPA substrate pre-incubated for 20 mins at 30 degC
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 312.32, ALogP 2.5, HBA 5, HBD 3, PSA 93.36, QED 0.79
Compound (SMILES): CC(=O)N1N=C(c2ccc(O)cc2O)CC1c1cccc(O)c1
InChIKey: BMRZTRKGKVEFJG-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in diphenolase activity using L-DOPA substrate pre-incubated for 20 mins at 30 degC
Measurement: IC50 = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 312.32, ALogP 2.5, HBA 5, HBD 3, PSA 93.36, QED 0.79
Compound (SMILES): COc1cc(C2CC(c3ccc(O)cc3O)=NN2C(C)=O)ccc1O
InChIKey: YLYVYODJVSVBNF-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in diphenolase activity using L-DOPA substrate pre-incubated for 20 mins at 30 degC
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 342.35, ALogP 2.51, HBA 6, HBD 3, PSA 102.59, QED 0.8
Compound (SMILES): CC(=O)N1N=C(c2ccc(O)cc2)CC1c1ccc(O)c(O)c1
InChIKey: AXDYOHZVYWMBOG-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in diphenolase activity using L-DOPA substrate pre-incubated for 20 mins at 30 degC
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 312.32, ALogP 2.5, HBA 5, HBD 3, PSA 93.36, QED 0.74
Compound (SMILES): CC(=O)N1N=C(c2ccc(O)cc2)CC1c1ccc(O)cc1
InChIKey: FMNVINDGKPLSCK-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in diphenolase activity using L-DOPA substrate pre-incubated for 20 mins at 30 degC
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 296.33, ALogP 2.8, HBA 4, HBD 2, PSA 73.13, QED 0.89
Compound (SMILES): CC(=O)N1N=C(c2ccccc2O)CC1c1ccc(O)cc1
InChIKey: BRQJEINPOOJLPM-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in diphenolase activity using L-DOPA substrate pre-incubated for 20 mins at 30 degC
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 296.33, ALogP 2.8, HBA 4, HBD 2, PSA 73.13, QED 0.89
Compound (SMILES): COc1cc(C2CC(c3ccccc3O)=NN2C(C)=O)ccc1O
InChIKey: AHOSEJPZTBNBJQ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in diphenolase activity using L-DOPA substrate pre-incubated for 20 mins at 30 degC
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 326.35, ALogP 2.8, HBA 5, HBD 2, PSA 82.36, QED 0.91
Compound (SMILES): Cc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc(C(=O)C(F)(F)F)cc3)CCO4)cc2[nH]1
InChIKey: IXENPKUVLGSVDO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 479.46, ALogP 5.32, HBA 4, HBD 1, PSA 75.29, QED 0.4
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)N1CCOc2ccc(-c3ccc4nc[nH]c4c3)cc2C1
InChIKey: CXWNDVAYTGMYND-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 1092 nM (pChEMBL 5.960000038146973)
Descriptors: MW 437.42, ALogP 5.28, HBA 3, HBD 1, PSA 58.22, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)cc1
InChIKey: RUCDUJBXFVQAEL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 448.5, ALogP 2.91, HBA 5, HBD 2, PSA 118.38, QED 0.5
Compound (SMILES): CNS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)cc1
InChIKey: QAWMSKAGPUWTSH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 462.53, ALogP 3.17, HBA 5, HBD 2, PSA 104.39, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)cc1
InChIKey: GKLXCDUZJABWPP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 447.52, ALogP 3.67, HBA 5, HBD 1, PSA 92.36, QED 0.52
Compound (SMILES): CCS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)cc1
InChIKey: PTMBZMCLDGMBFT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 2172 nM (pChEMBL 5.659999847412109)
Descriptors: MW 461.54, ALogP 4.06, HBA 5, HBD 1, PSA 92.36, QED 0.49
Compound (SMILES): Cc1cc(S(C)(=O)=O)ccc1C(=O)N1CCOc2ccc(-c3ccc4nc[nH]c4c3)cc2C1
InChIKey: WWDISNGETCKXKD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate after 2 hrs by luminescence assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 461.54, ALogP 3.98, HBA 5, HBD 1, PSA 92.36, QED 0.5
Compound (SMILES): CCc1cc(S(C)(=O)=O)ccc1C(=O)N1CCOc2ccc(-c3ccc4nc[nH]c4c3)cc2C1
InChIKey: YRXIFXIMOKWTMR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate after 2 hrs by luminescence assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 475.57, ALogP 4.23, HBA 5, HBD 1, PSA 92.36, QED 0.48
Compound (SMILES): CCCc1cc(S(C)(=O)=O)ccc1C(=O)N1CCOc2ccc(-c3ccc4nc[nH]c4c3)cc2C1
InChIKey: AAVDYCALQCJXLM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate after 2 hrs by luminescence assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 489.6, ALogP 4.62, HBA 5, HBD 1, PSA 92.36, QED 0.44
Compound (SMILES): CCNc1cc(S(C)(=O)=O)ccc1C(=O)N1CCOc2ccc(-c3ccc4nc[nH]c4c3)cc2C1
InChIKey: WJTTUIKKVNETSE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate after 2 hrs by luminescence assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 490.59, ALogP 4.1, HBA 6, HBD 2, PSA 104.39, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)c(Cl)c1
InChIKey: XVSCQIULGKNVBL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 481.96, ALogP 4.32, HBA 5, HBD 1, PSA 92.36, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)c(Br)c1
InChIKey: ODFNGOSZVNOLEP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 526.41, ALogP 4.43, HBA 5, HBD 1, PSA 92.36, QED 0.43
Compound (SMILES): COc1ccc(NC(C)=O)c(OC[C@@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)c1
InChIKey: QWHNOQNYFNTBJI-IBGZPJMESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR1 expressed in HEK293 cells after 1.5 hrs
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 460.96, ALogP 3.52, HBA 6, HBD 2, PSA 80.26, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(F)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIKey: ZNGBERDSXISIEA-IBGZPJMESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR1 expressed in HEK293 cells after 1.5 hrs
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 448.92, ALogP 3.65, HBA 5, HBD 2, PSA 71.03, QED 0.71
Compound (SMILES): CC(=O)Nc1ccccc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIKey: YPUJWISVZVZVNU-IBGZPJMESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR1 expressed in HEK293 cells after 1.5 hrs
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 430.93, ALogP 3.51, HBA 5, HBD 2, PSA 71.03, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(F)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2
InChIKey: MQFZZRAWHHBMEC-IBGZPJMESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR1 expressed in HEK293 cells after 1.5 hrs
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 432.47, ALogP 3.13, HBA 5, HBD 2, PSA 71.03, QED 0.73
Compound (SMILES): CC(=O)Nc1ccccc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2
InChIKey: VHDMPVBNWOJNGA-IBGZPJMESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR1 expressed in HEK293 cells after 1.5 hrs
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 414.48, ALogP 2.99, HBA 5, HBD 2, PSA 71.03, QED 0.76
Compound (SMILES): CC(=O)Nc1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIKey: JWMBFLXRBZIVNF-IBGZPJMESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of MIP-1alpha-induced chemotaxis after 2 hrs by fluorescence assay
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 446.93, ALogP 3.21, HBA 6, HBD 3, PSA 91.26, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2
InChIKey: DHMMQCJCZXAHQH-IBGZPJMESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of MIP-1alpha-induced chemotaxis after 2 hrs by fluorescence assay
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 430.48, ALogP 2.7, HBA 6, HBD 3, PSA 91.26, QED 0.61
Compound (SMILES): COc1ccc(NC(C)=O)c(OC[C@@H](N)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)c1
InChIKey: QGFUMASBDBAAFV-IBGZPJMESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR1 expressed in HEK293 cells after 1.5 hrs
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 459.97, ALogP 3.48, HBA 6, HBD 2, PSA 86.05, QED 0.66
Compound (SMILES): COc1ccc(NC(C)=O)c(OC[C@@H](N)CN2CCC3(CC2)Cc2cc(F)ccc2O3)c1
InChIKey: VJDQUMOMMQQPTR-IBGZPJMESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR1 expressed in HEK293 cells after 1.5 hrs
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 443.52, ALogP 2.97, HBA 6, HBD 2, PSA 86.05, QED 0.68
Compound (SMILES): COc1ccc(NC(C)=O)c(OC[C@@H](N)CN2CCC3(CC2)Cc2ccccc2O3)c1
InChIKey: VNNNTNKEXAIYHX-IBGZPJMESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR1 expressed in HEK293 cells after 1.5 hrs
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 425.53, ALogP 2.83, HBA 6, HBD 2, PSA 86.05, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(O)cc1OC[C@@H](N)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIKey: YUOTTWWEVRTDOU-SFHVURJKSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR1 expressed in HEK293 cells after 1.5 hrs
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 445.95, ALogP 3.18, HBA 6, HBD 3, PSA 97.05, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(O)cc1OC[C@@H](N)CN1CCC2(CC1)Cc1cc(F)ccc1O2
InChIKey: UWEYNQXFNSDIPC-SFHVURJKSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR1 expressed in HEK293 cells after 1.5 hrs
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 429.49, ALogP 2.67, HBA 6, HBD 3, PSA 97.05, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(O)cc1OC[C@@H](N)CN1CCC2(CC1)Cc1ccccc1O2
InChIKey: VGIMKOQYMXCKHI-SFHVURJKSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 receptor in human THP1 cells assessed as inhibition of MIP-1alpha-induced chemotaxis after 2 hrs by fluorescence assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 411.5, ALogP 2.53, HBA 6, HBD 3, PSA 97.05, QED 0.63
Compound (SMILES): O=C1/C(=C/c2ccccc2Cl)CN(C(=O)C[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)C/C1=C\c1ccccc1Cl
InChIKey: LJOVCRKSFLGXBZ-QEGZUFBXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride substrate by Ellman's method based spectrophotometry
Measurement: IC50 = 19730 nM (pChEMBL 4.710000038146973)
Descriptors: MW 612.56, ALogP 6.59, HBA 4, HBD 1, PSA 69.72, QED 0.34
Compound (SMILES): O=C1/C(=C/c2ccccc2F)CN(C(=O)C[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)C/C1=C\c1ccccc1F
InChIKey: AILPIHZZISVMTB-QEGZUFBXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride substrate by Ellman's method based spectrophotometry
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 579.65, ALogP 5.57, HBA 4, HBD 1, PSA 69.72, QED 0.41
Compound (SMILES): O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CN(C(=O)C[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)C/C1=C\c1cccc([N+](=O)[O-])c1
InChIKey: NUGLIROFZZXZSJ-WEMBUXJDSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride substrate by Ellman's method based spectrophotometry
Measurement: IC50 = 18140 nM (pChEMBL 4.739999771118164)
Descriptors: MW 633.66, ALogP 5.1, HBA 8, HBD 1, PSA 156, QED 0.22
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)cc2Cl)CN(C(=O)C[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)C/C1=C\c1ccc(Cl)cc1Cl
InChIKey: VTDKVLOPDSWYSF-RUQYIBFVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride substrate by Ellman's method based spectrophotometry
Measurement: IC50 = 21160 nM (pChEMBL 4.670000076293945)
Descriptors: MW 681.45, ALogP 7.9, HBA 4, HBD 1, PSA 69.72, QED 0.28
Compound (SMILES): Cc1ccc(/C=C2\CN(C(=O)C[C@H]3C[C@H]4CCCN4[C@]34C(=O)Nc3ccccc34)C/C(=C\c3ccc(C)cc3)C2=O)cc1
InChIKey: CNWZEGLWLSHLKT-NSQNZTPSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride substrate by Ellman's method based spectrophotometry
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 571.72, ALogP 5.9, HBA 4, HBD 1, PSA 69.72, QED 0.4
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)cc2)CN(C(=O)C[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)C/C1=C\c1ccc(Cl)cc1
InChIKey: CAGSYCPJEBZNQR-AMURHSJLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride substrate by Ellman's method based spectrophotometry
Measurement: IC50 = 32270 nM (pChEMBL 4.489999771118164)
Descriptors: MW 612.56, ALogP 6.59, HBA 4, HBD 1, PSA 69.72, QED 0.34
Compound (SMILES): O=C1/C(=C/c2ccc(F)cc2)CN(C(=O)C[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)C/C1=C\c1ccc(F)cc1
InChIKey: YQYQXYGTARGZSC-AMURHSJLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride substrate by Ellman's method based spectrophotometry
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 579.65, ALogP 5.57, HBA 4, HBD 1, PSA 69.72, QED 0.41
Compound (SMILES): O=C(C[C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2cccc3ccccc23)C(=O)[C@]2(C[C@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)C1
InChIKey: QJDKSLPODCPDIR-UZJWSWILSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride substrate by Ellman's method based spectrophotometry
Measurement: IC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 717.87, ALogP 6.06, HBA 6, HBD 2, PSA 102.06, QED 0.25
Compound (SMILES): O=C(N[C@@H](C(=O)N1CCC[C@H]1B(O)O)c1ccccc1)c1ccnc2ccccc12
InChIKey: IEPIMPQGZYJFTN-VQTJNVASSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human PREP using Z-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 403.25