lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(NC[C@@H]2CC[C@@H]3CN(c4ncccn4)CCN3C2)nc2nc(-c3ccco3)nn12
InChIKey: BBVRFFOGAIOFTE-LSDHHAIUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 447.51, ALogP 1.16, HBA 12, HBD 2, PSA 139.42, QED 0.46
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(SCc3ccc([S+](C)[O-])cc3)n2CC(C)O)ccn1
InChIKey: IKYDWAVAASRMFX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.67, ALogP 5.12, HBA 7, HBD 2, PSA 103.1, QED 0.23
Compound (SMILES): Nc1nc(NC[C@H]2CC[C@@H]3CN(c4ncccn4)CCN3C2)nc2nc(-c3ccco3)nn12
InChIKey: BBVRFFOGAIOFTE-HUUCEWRRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 447.51, ALogP 1.16, HBA 12, HBD 2, PSA 139.42, QED 0.46
Compound (SMILES): CC(=O)NCCn1c(SCc2ccc([S+](C)[O-])cc2)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)=O)c1
InChIKey: ZSJWWCCACNAMAR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 565.7, ALogP 4.88, HBA 7, HBD 2, PSA 111.97, QED 0.21
Compound (SMILES): COC(=O)c1ccc(Cl)cc1-c1ccc([C@@H](C)Nc2nccc(Cl)c2NC(=O)CC#N)cc1
InChIKey: AFGWMUJUAMFDHR-CQSZACIVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-arg10, leu9-kallidin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 483.36, ALogP 5.87, HBA 6, HBD 2, PSA 104.11, QED 0.41
Compound (SMILES): Cn1nc(C(F)(F)F)c(CN2CCN3C[C@@H](CNc4nc(N)n5nc(-c6ccco6)nc5n4)CC[C@@H]3C2)c1Cl
InChIKey: ANYPNSMNRSQVDF-ZIAGYGMSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 565.99, ALogP 2.78, HBA 12, HBD 2, PSA 131.46, QED 0.36
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(SCc3ccc([S+](C)[O-])cc3)n2C2CC(C)(C)NC(C)(C)C2)ccn1
InChIKey: ZDXNUXZMUQANIQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 619.83, ALogP 7.22, HBA 7, HBD 2, PSA 94.9, QED 0.16
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(SCc3ccc([S+](C)[O-])cc3)n2CCCN2CCOCC2)ccn1
InChIKey: WXMUCUAFWKNCOB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 607.78, ALogP 5.46, HBA 8, HBD 1, PSA 95.34, QED 0.18
Compound (SMILES): C=CCOCCn1c(SCc2ccc([S+](C)[O-])cc2)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)=O)c1
InChIKey: CDXIVFKDDAYEAB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 564.71, ALogP 5.94, HBA 7, HBD 1, PSA 92.1, QED 0.1
Compound (SMILES): COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)Nc2nccc(Cl)c2NC(=O)CC#N)cc1
InChIKey: ALKZGOAMUXQFJR-CQSZACIVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-arg10, leu9-kallidin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 483.36, ALogP 5.87, HBA 6, HBD 2, PSA 104.11, QED 0.41
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CCO
InChIKey: YXFCZGALFBWWGX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 386.45, ALogP 3.42, HBA 6, HBD 2, PSA 80.04, QED 0.63
Compound (SMILES): COCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)=O)c1
InChIKey: VNWXBCDASDHBCA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 400.48, ALogP 4.08, HBA 6, HBD 1, PSA 69.04, QED 0.61
Compound (SMILES): C#CCOCCn1c(SCc2ccc([S+](C)[O-])cc2)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)=O)c1
InChIKey: PWJBZGNTOFEWRD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 4974 nM (pChEMBL 5.300000190734863)
Descriptors: MW 562.69, ALogP 5.39, HBA 7, HBD 1, PSA 92.1, QED 0.11
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O)C(C)O)C(C)C
InChIKey: FJDPRIAVXQJFHN-CVORFGCJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 687.8, ALogP -0.83, HBA 10, HBD 6, PSA 228.87, QED 0.12
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)Cn1[nH]c(=O)c2c([N+](=O)[O-])cccc2c1=O)C(C)OCc1ccccc1)C(C)C
InChIKey: FPOUHYIBNRERGL-NUSJOUCTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 822.92, ALogP 1.3, HBA 12, HBD 5, PSA 261.01, QED 0.08
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)Cn1[nH]c(=O)c2c([N+](=O)[O-])cccc2c1=O)C(C)O)C(C)C
InChIKey: AAKLLOMUJFZNEN-PAPRTFJKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 732.79, ALogP -0.92, HBA 12, HBD 6, PSA 272.01, QED 0.08
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CCCO
InChIKey: RLQYLEQINVCBOQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 400.48, ALogP 3.81, HBA 6, HBD 2, PSA 80.04, QED 0.59
Compound (SMILES): COCCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)=O)c1
InChIKey: ATXWBUFHRMPRTL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 414.51, ALogP 4.47, HBA 6, HBD 1, PSA 69.04, QED 0.44
Compound (SMILES): CSCCn1c(SCc2ccc([S+](C)[O-])cc2)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)=O)c1
InChIKey: FGGUYDBFEBTVNE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 2377 nM (pChEMBL 5.619999885559082)
Descriptors: MW 554.74, ALogP 6.1, HBA 7, HBD 1, PSA 82.87, QED 0.19
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CCOCCO
InChIKey: JAUKJPWPKMSRRZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 8479 nM (pChEMBL 5.070000171661377)
Descriptors: MW 430.51, ALogP 3.44, HBA 7, HBD 2, PSA 89.27, QED 0.4
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CC(C)O
InChIKey: CRZUSGCYXFZXTQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 8692 nM (pChEMBL 5.059999942779541)
Descriptors: MW 400.48, ALogP 3.81, HBA 6, HBD 2, PSA 80.04, QED 0.62
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(SCc3ccc([S+](C)[O-])cc3)n2CCN2CCCCC2)ccn1
InChIKey: XFLRINGJGXUMHW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 4435 nM (pChEMBL 5.349999904632568)
Descriptors: MW 591.78, ALogP 6.23, HBA 7, HBD 1, PSA 86.11, QED 0.17
Compound (SMILES): Cc1ccc(CNC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: VDADLUIOHVLGRA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 292.34, ALogP 2.98, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): CCc1ccc(CNC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: OGDYPAMKPQMHRN-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P23576
Assay: Displacement of [3H]flumazenil from rat GABAA alpha-2-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 306.37, ALogP 3.23, HBA 2, HBD 2, PSA 61.96, QED 0.56
Compound (SMILES): O=C(NCc1ccc(Br)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: KSKJDFBKCIYONL-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P23576
Assay: Displacement of [3H]flumazenil from rat GABAA alpha-2-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 357.21, ALogP 3.43, HBA 2, HBD 2, PSA 61.96, QED 0.56
Compound (SMILES): C#Cc1ccc(CNC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: DHZFLMFKNHLHJP-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P23576
Assay: Displacement of [3H]flumazenil from rat GABAA alpha-2-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 302.33, ALogP 2.65, HBA 2, HBD 2, PSA 61.96, QED 0.44
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1
InChIKey: QCDYOIZVELGOLZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant His-tagged human FLT3 (564 to 958 residues) expressed in baculovirus expression system using tyr 02 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 328.32, ALogP 3.19, HBA 6, HBD 1, PSA 78.13, QED 0.79
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)Cc3ccc(Cl)c(Cl)c3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: FMMCHWHNSUBYAV-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Binding affinity to human cPLA2 alpha by isothermal calorimetry
Measurement: Kd = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 748.13, ALogP 9.22, HBA 5, HBD 2, PSA 97.63, QED 0.12
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12
InChIKey: WOINYYVWAXSXMQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 377.83, ALogP 5.11, HBA 3, HBD 4, PSA 95.83, QED 0.4
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cccc(Br)c4)cc3)c12
InChIKey: UXMFBYKMSDEWOW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 422.29, ALogP 5.22, HBA 3, HBD 4, PSA 95.83, QED 0.36
Compound (SMILES): CC(C)NC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: PDMQYVHANUXWTR-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P23576
Assay: Displacement of [3H]flumazenil from rat GABAA alpha-2-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 275.26, ALogP 1.78, HBA 4, HBD 2, PSA 105.1, QED 0.38
Compound (SMILES): O=c1[nH]c(-c2ccc(OCC(COCCCCc3ccccc3)OCCCCc3ccccc3)cc2)no1
InChIKey: MUZUONAGBCKECO-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group IIA PLA2 by fluorimetric assay
Measurement: IC50 = 76700 nM (pChEMBL 4.119999885559082)
Descriptors: MW 516.64, ALogP 5.86, HBA 6, HBD 1, PSA 86.58, QED 0.18
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(OCCO)c(F)c2)cc1
InChIKey: PHYFTWIBLMEKAF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TxB2 production after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.85, ALogP 3.11, HBA 6, HBD 1, PSA 81.42, QED 0.67
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: OSIDXFCEXZWGRW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 411.39, ALogP 5.47, HBA 3, HBD 4, PSA 95.83, QED 0.36
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cccc(O)c4)cc3)c12
InChIKey: OPTYQCYBVIBKCC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 359.39, ALogP 4.16, HBA 4, HBD 5, PSA 116.06, QED 0.38
Compound (SMILES): CCCCCCCOCC(COc1ccc(-c2noc(=O)[nH]2)cc1)OCCCCCCC
InChIKey: MRTOWNVJPRJMBR-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group IIA PLA2 by fluorimetric assay
Measurement: IC50 = 50900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 448.6, ALogP 5.75, HBA 6, HBD 1, PSA 86.58, QED 0.28
Compound (SMILES): CCCCCCCOCC(COc1ccc(Cc2noc(=O)[nH]2)cc1)OCCCCCCC
InChIKey: VTBRRWIFNMCMRT-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group IIA PLA2 by fluorimetric assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 462.63, ALogP 5.68, HBA 6, HBD 1, PSA 86.58, QED 0.25
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIKey: MPVGZUGXCQEXTM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.41, ALogP 4.9, HBA 3, HBD 4, PSA 95.83, QED 0.41
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)ccc1F
InChIKey: HQPNLIKXAPLWBQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 375.41, ALogP 4.9, HBA 3, HBD 4, PSA 95.83, QED 0.41
Compound (SMILES): CCCCCCCCCOCC(COc1ccc(Cc2noc(=O)[nH]2)cc1)OCCCCCCCCC
InChIKey: IDTLOSMNCDSJBX-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group IIA PLA2 by fluorimetric assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 518.74, ALogP 7.24, HBA 6, HBD 1, PSA 86.58, QED 0.15
Compound (SMILES): CCCCCCCCCCCCCCOC(CO)COc1ccc(-c2noc(=O)[nH]2)cc1
InChIKey: PTHGHMSPAXULKP-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group IIA PLA2 by fluorimetric assay
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 448.6, ALogP 5.49, HBA 6, HBD 2, PSA 97.58, QED 0.28
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)cc1F
InChIKey: OJDNHAXBNCOFRF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 375.41, ALogP 4.9, HBA 3, HBD 4, PSA 95.83, QED 0.41
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: JBAAMDZTSDRVLV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 429.38, ALogP 5.61, HBA 3, HBD 4, PSA 95.83, QED 0.32
Compound (SMILES): CCCCCCCCCCCCCCOC(COCCCCCCCCCC)COc1ccc(-c2noc(=O)[nH]2)cc1
InChIKey: IVHRCPVPOXPVMJ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group IIA PLA2 by fluorimetric assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 588.87, ALogP 9.65, HBA 6, HBD 1, PSA 86.58, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCOC(COCCCCc1ccccc1)COc1ccc(-c2noc(=O)[nH]2)cc1
InChIKey: ABMZPRJSVFWQHA-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of pig group IB PLA2 by fluorimetric assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 580.81, ALogP 8.53, HBA 6, HBD 1, PSA 86.58, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCOC(COc1ccc(-c2noc(=O)[nH]2)cc1)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: GKFYIXXLQZISEA-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group IIA PLA2 by fluorimetric assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 690.93, ALogP 10.5, HBA 6, HBD 1, PSA 86.58, QED 0.05
Compound (SMILES): CCCCCCCCCCCCCCO[C@@H](COc1ccc(-c2noc(=O)[nH]2)cc1)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: GKFYIXXLQZISEA-RWYGWLOXSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group IIA PLA2 by fluorimetric assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 690.93, ALogP 10.5, HBA 6, HBD 1, PSA 86.58, QED 0.05
Compound (SMILES): CCCCCCCCCCCCCCOC(COc1ccc(-c2noc(=O)[nH]2)cc1)COC(c1ccccc1)c1ccccc1
InChIKey: WJRYXBOSWWOCBF-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of pig group IB PLA2 by fluorimetric assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 614.83, ALogP 9.3, HBA 6, HBD 1, PSA 86.58, QED 0.08
Compound (SMILES): CCCCCCCCCCCCCCOC(COCc1ccc(C#N)cc1)COc1ccc(Cc2noc(=O)[nH]2)cc1
InChIKey: AJHQQNUVUCZRJN-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of pig group IB PLA2 by fluorimetric assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 577.77, ALogP 7.51, HBA 7, HBD 1, PSA 110.37, QED 0.12
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(OCCCO)c(F)c2)cc1
InChIKey: GODZTRPPUKXMSY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TxB2 production after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.88, ALogP 3.5, HBA 6, HBD 1, PSA 81.42, QED 0.59
Compound (SMILES): CCCCCCCCCCCCCCOc1ccc(Cc2noc(=O)[nH]2)cc1
InChIKey: ANLYQPBTEGWYHJ-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of pig group IB PLA2 by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.55, ALogP 6.03, HBA 4, HBD 1, PSA 68.12, QED 0.36
Compound (SMILES): CP(=O)(O)C(C(=O)N/C=C/c1cc(F)cc(Cl)c1)c1csc2ccc(Cl)cc12
InChIKey: WQQJKGVIJLVFDM-SNAWJCMRSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human skin chymase
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 458.28, ALogP 6.08, HBA 3, HBD 2, PSA 66.4, QED 0.46
Compound (SMILES): COC(=O)c1cccc(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIKey: WOELYKNPIBVROK-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human Hep3B cells by reporter gene assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 419.52, ALogP 4.96, HBA 4, HBD 1, PSA 64.63, QED 0.67
Compound (SMILES): COCCOn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)cccc21
InChIKey: XZTHAYPHBFXDAT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 451.91, ALogP 4.66, HBA 6, HBD 3, PSA 103.43, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC(COCc1ccc(C#N)cc1)COc1ccc(Cc2noc(=O)[nH]2)cc1
InChIKey: AFFHOAOTWZWBLF-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of pig group IB PLA2 by fluorimetric assay
Measurement: IC50 = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 633.87, ALogP 9.07, HBA 7, HBD 1, PSA 110.37, QED 0.08
Compound (SMILES): CCCCCCCCCCCCCCOCC(COc1ccc(-c2noc(=O)[nH]2)cc1)Oc1ccc(-c2noc(=O)[nH]2)cc1
InChIKey: XARZVJQNXSCCCD-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group IIA PLA2 by fluorimetric assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 608.74, ALogP 6.92, HBA 9, HBD 2, PSA 145.47, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCOCC(COc1ccc(Cc2noc(=O)[nH]2)cc1)Oc1ccc(Cc2noc(=O)[nH]2)cc1
InChIKey: WRKXDMWMLRJIPF-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group IIA PLA2 by fluorimetric assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 636.79, ALogP 6.76, HBA 9, HBD 2, PSA 145.47, QED 0.08
Compound (SMILES): CCCCCCCCCCCCCCOC(COc1ccc(-c2noc(=O)[nH]2)cc1)COc1ccc(-c2noc(=O)[nH]2)cc1
InChIKey: FMCIEJJXWBVMBO-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group IIA PLA2 by fluorimetric assay
Measurement: IC50 = 47700 nM (pChEMBL 4.320000171661377)
Descriptors: MW 608.74, ALogP 6.92, HBA 9, HBD 2, PSA 145.47, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCOC(COc1ccc(Cc2noc(=O)[nH]2)cc1)COc1ccc(Cc2noc(=O)[nH]2)cc1
InChIKey: ZMYMYNVWVNUEGG-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group IIA PLA2 by fluorimetric assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 636.79, ALogP 6.76, HBA 9, HBD 2, PSA 145.47, QED 0.08
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc(C)c4[nH]nc(N)c34)cc2)c1
InChIKey: FPQYONGXMYWJCL-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 371.44, ALogP 5.07, HBA 3, HBD 4, PSA 95.83, QED 0.4
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cccc(C)c3)cc2)c2c(N)n[nH]c12
InChIKey: MUUMAOMIQCDWLM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 387.44, ALogP 4.77, HBA 4, HBD 4, PSA 105.06, QED 0.4
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc(OCCN4CCCC4)c4[nH]nc(N)c34)cc2)c1
InChIKey: CQQHPXAPMGAALV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 470.58, ALogP 5.24, HBA 5, HBD 4, PSA 108.3, QED 0.3
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc(OCCN4CCOCC4)c4[nH]nc(N)c34)cc2)c1
InChIKey: GRFMNFFXDFTYNV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 486.58, ALogP 4.48, HBA 6, HBD 4, PSA 117.53, QED 0.31
Compound (SMILES): O=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cccc(C(=O)O)c1
InChIKey: LLPHJJUTLVBKGR-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human AGS cells by reporter gene assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 405.49, ALogP 4.87, HBA 3, HBD 2, PSA 75.63, QED 0.72
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3c(N)nn4C)cc2)c1
InChIKey: KXGKWKJLQVNQML-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 371.44, ALogP 4.77, HBA 4, HBD 3, PSA 84.97, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3c(N)nn4CCO)cc2)c1
InChIKey: GRWZZLSYMYWWDR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 401.47, ALogP 4.23, HBA 5, HBD 4, PSA 105.2, QED 0.4
Compound (SMILES): CCCCCOC(COc1ccc(Cc2noc(=O)[nH]2)cc1)COc1ccc(Cc2noc(=O)[nH]2)cc1
InChIKey: YZLZEXBVVJLLBY-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group IIA PLA2 by fluorimetric assay
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 510.55, ALogP 3.25, HBA 9, HBD 2, PSA 145.47, QED 0.23
Compound (SMILES): Nc1ccc(-c2cccc3[nH]nc(N)c23)cc1
InChIKey: KHQLSBOHZQJRPC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 224.27, ALogP 2.39, HBA 3, HBD 3, PSA 80.72, QED 0.56
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc(F)c4[nH]nc(N)c34)cc2)c1
InChIKey: NSKBZEAMNHXVRQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 375.41, ALogP 4.9, HBA 3, HBD 4, PSA 95.83, QED 0.41
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc(Br)c4[nH]nc(N)c34)cc2)c1
InChIKey: KJIQOAPOQQAKNT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 436.31, ALogP 5.53, HBA 3, HBD 4, PSA 95.83, QED 0.34
Compound (SMILES): CN(C)CCCNc1c2ccccc2nc2c1[nH]c1ccccc12
InChIKey: CTDCVGDSVHUYMA-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin) by TRAP assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 318.42, ALogP 4.23, HBA 3, HBD 2, PSA 43.95, QED 0.54
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3ccccc3C2)c(O)c(O)c1O
InChIKey: BHMAXGYZHGTXAG-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of biotinylated Bim BH3 peptide from recombinant His-tagged Bcl2 by ELISA assay
Measurement: IC50 = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 327.38, ALogP 3.13, HBA 4, HBD 3, PSA 81, QED 0.74
Compound (SMILES): CN(CCCc1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCc3ccc(S(=O)(=O)NCCc4ccccc4)cc3C2)c(O)c(O)c1O
InChIKey: MSGQUTXPOGRULO-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Displacement of FAM-Bak BH3 peptide from human Bcl-xL by FP-based binding assay
Measurement: Ki = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 679.82, ALogP 3.78, HBA 8, HBD 4, PSA 164.55, QED 0.16
Compound (SMILES): CN(C(=O)c1cc2ccccc2cc1C(=O)C(c1cccc2ccccc12)P(=O)(O)O)C1CCN(C(=O)c2ccc3ccccc3c2)CC1
InChIKey: XUJQPDQURBZEGJ-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human neutrophil Cat G
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 670.7, ALogP 7.62, HBA 4, HBD 2, PSA 115.22, QED 0.13
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)c4ccccc4)cc3)c12
InChIKey: ZBWAOEUPXWDTQS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 328.38, ALogP 4.06, HBA 3, HBD 3, PSA 83.8, QED 0.53
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc(OCCN4CCCC4=O)c4[nH]nc(N)c34)cc2)c1
InChIKey: LXNNTWRSZCNLBX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 484.56, ALogP 4.77, HBA 5, HBD 4, PSA 125.37, QED 0.3
Compound (SMILES): COCCOc1ccc(-c2ccc(NC(=O)Nc3cccc(C)c3)cc2)c2c(N)n[nH]c12
InChIKey: CPMMIVUAUOMULB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 431.5, ALogP 4.79, HBA 5, HBD 4, PSA 114.29, QED 0.31
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)c12
InChIKey: JEZDURDPMARJKQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.43, ALogP 3.61, HBA 4, HBD 3, PSA 100.87, QED 0.51
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4ccccc4)cc3)c12
InChIKey: UXMNYFJHEBEDJS-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 4.46, HBA 3, HBD 4, PSA 95.83, QED 0.44
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3c(N)nn4CCN3CCOCC3)cc2)c1
InChIKey: IOEOFPWILLIIMB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 470.58, ALogP 4.57, HBA 6, HBD 3, PSA 97.44, QED 0.38
Compound (SMILES): COCCn1nc(N)c2c(-c3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)cccc21
InChIKey: VAWVZAYWTUKBNV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 433.49, ALogP 5.02, HBA 5, HBD 3, PSA 94.2, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(OCCO[N+](=O)[O-])c(F)c2)cc1
InChIKey: GEZMSDKWOULHOA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TxB2 production after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.84, ALogP 2.57, HBA 8, HBD 1, PSA 139.58, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(OCCCO[N+](=O)[O-])c(F)c2)cc1
InChIKey: AYVOAOGOGQOXHM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TxB2 production after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.87, ALogP 2.96, HBA 8, HBD 1, PSA 139.58, QED 0.29
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIKey: SPMHGQZFMNZCBV-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 357.42, ALogP 4.76, HBA 3, HBD 4, PSA 95.83, QED 0.43
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4ccsc4)cc3)c12
InChIKey: OPVYNMNWPXOEJX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 349.42, ALogP 4.52, HBA 4, HBD 4, PSA 95.83, QED 0.44
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc(OCCN(C)C)c4[nH]nc(N)c34)cc2)c1
InChIKey: KHIGYHIMVWQYPO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 444.54, ALogP 4.7, HBA 5, HBD 4, PSA 108.3, QED 0.33
Compound (SMILES): CCN(CC)CCOc1ccc(-c2ccc(NC(=O)Nc3cccc(C)c3)cc2)c2c(N)n[nH]c12
InChIKey: ILTQFFVJLSZIER-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 472.59, ALogP 5.49, HBA 5, HBD 4, PSA 108.3, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CO[C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3OCc3ccccc3)nn2)cc1
InChIKey: VCRJPKGMKUCDMV-BAQBVXSRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant isozyme CA2 by CO2 hydration method
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 656.76, ALogP 4.54, HBA 10, HBD 1, PSA 137.02, QED 0.17
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(OCCO[N+](=O)[O-])c(F)c2)cc1
InChIKey: AYFLFDUHWDKMBP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TxB2 production after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.85, ALogP 3.32, HBA 8, HBD 0, PSA 113.56, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(OCCCO[N+](=O)[O-])c(F)c2)cc1
InChIKey: CKGUNXIOZYDUPF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TxB2 production after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 469.88, ALogP 3.71, HBA 8, HBD 0, PSA 113.56, QED 0.27
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)NC4CCCC4)cc3)c12
InChIKey: XUAVZPFKUWDJJL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 335.41, ALogP 3.88, HBA 3, HBD 4, PSA 95.83, QED 0.58
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)C4CCCCC4)cc3)c12
InChIKey: ICAGRINJJFYTOB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 334.42, ALogP 4.33, HBA 3, HBD 3, PSA 83.8, QED 0.67
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)c4[nH]nc(N)c34)cc2)c1
InChIKey: TWVXVSDWFBDEBO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 456.55, ALogP 4.6, HBA 5, HBD 4, PSA 108.3, QED 0.35
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc(CN4CCN(C)CC4)c4[nH]nc(N)c34)cc2)c1
InChIKey: ZWLPFMJOMZEBOD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 469.59, ALogP 4.51, HBA 5, HBD 4, PSA 102.31, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(OCC(CO[N+](=O)[O-])O[N+](=O)[O-])c(F)c2)cc1
InChIKey: ZIJAAKWZKQPLAE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TxB2 production after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 530.87, ALogP 2.9, HBA 11, HBD 0, PSA 165.93, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(OCCO)c(F)c2)cc1
InChIKey: BFYAJFVJEOCYNB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TxB2 production after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.84, ALogP 2.35, HBA 6, HBD 2, PSA 107.44, QED 0.65
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3ccc(S(=O)(=O)NCCc4ccccc4)cc3C2)c(O)c(O)c1O
InChIKey: QDGGZDBYCDBSGQ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of biotinylated Bim BH3 peptide from recombinant His-tagged Bcl2 by ELISA assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 510.61, ALogP 3.65, HBA 6, HBD 4, PSA 127.17, QED 0.36
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)C(c1csc2ccc(Cl)cc12)P(=O)(O)O
InChIKey: HUJXISJLAPAFBO-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human neutrophil Cat G
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 431.84, ALogP 5.57, HBA 3, HBD 3, PSA 86.63, QED 0.37
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4ccccc4F)cc3)c12
InChIKey: VVCCQOIZUNRHOM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 361.38, ALogP 4.6, HBA 3, HBD 4, PSA 95.83, QED 0.43
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
InChIKey: DMTDZFGYURLLKX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT1
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 361.38, ALogP 4.6, HBA 3, HBD 4, PSA 95.83, QED 0.43
Compound (SMILES): CCCCNC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: FFNPFJOEAUFBBY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]flumazenil from rat GABAA alpha-1-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 289.29, ALogP 2.18, HBA 4, HBD 2, PSA 105.1, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCCOC(COCC)COc1ccc(-c2noc(=O)[nH]2)cc1
InChIKey: MMSFNIWHYXPAGS-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group IIA PLA2 by fluorimetric assay
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 476.66, ALogP 6.53, HBA 6, HBD 1, PSA 86.58, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCCOC(COCCCCC)COc1ccc(-c2noc(=O)[nH]2)cc1
InChIKey: RXTNOSOLPSMBDU-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group IIA PLA2 by fluorimetric assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 518.74, ALogP 7.7, HBA 6, HBD 1, PSA 86.58, QED 0.14
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4ccc(F)cc4)cc3)c12
InChIKey: RPCMGDNNIFRGGQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 361.38, ALogP 4.6, HBA 3, HBD 4, PSA 95.83, QED 0.43
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccc3[nH]nc(N)c23)cc1
InChIKey: XTKIFGMBONJHTF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 357.42, ALogP 4.76, HBA 3, HBD 4, PSA 95.83, QED 0.43
Compound (SMILES): CCCCCCCCCCCCCCOC(COCc1ccccc1)COc1ccc(-c2noc(=O)[nH]2)cc1
InChIKey: YHFOQUQUEBKFBJ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group IIA PLA2 by fluorimetric assay
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 538.73, ALogP 7.71, HBA 6, HBD 1, PSA 86.58, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(OCCCO)c(F)c2)cc1
InChIKey: DYWFOLSWNLEAHG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TxB2 production after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.87, ALogP 2.74, HBA 6, HBD 2, PSA 107.44, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)cc1
InChIKey: ZVVIKPIHXSNXJY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 357.42, ALogP 4.76, HBA 3, HBD 4, PSA 95.83, QED 0.43
Compound (SMILES): CCc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIKey: BNFKHGHCITYDOT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 371.44, ALogP 5.02, HBA 3, HBD 4, PSA 95.83, QED 0.41
Compound (SMILES): CCCCCCCCCCCCCCOC(COCc1cccc(OC)c1)COc1ccc(-c2noc(=O)[nH]2)cc1
InChIKey: CTKAZXWKMOZQIA-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of pig group IB PLA2 by fluorimetric assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 568.76, ALogP 7.72, HBA 7, HBD 1, PSA 95.81, QED 0.12
Compound (SMILES): C[N+]1(CC(=O)c2ccccc2)CCC(N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1
InChIKey: LETHFKJQPLZEST-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHOK1 cells
Measurement: Ki = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 440.57, ALogP 4.06, HBA 2, HBD 1, PSA 49.41, QED 0.46
Compound (SMILES): C[N+]1(CC(=O)Nc2ccccc2)CCC(N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1
InChIKey: AFEXNFIIGBMTBH-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHOK1 cells
Measurement: Ki = 9.11 nM (pChEMBL 8.039999961853027)
Descriptors: MW 455.58, ALogP 3.81, HBA 2, HBD 2, PSA 61.44, QED 0.56
Compound (SMILES): C[N+]1(C[C@H]2O[C@@H]2c2ccccc2)CCC(N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1
InChIKey: FDJOVQRCCRYZCJ-URNYMRNVSA-O
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHOK1 cells
Measurement: Ki = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 454.59, ALogP 4.31, HBA 2, HBD 1, PSA 44.87, QED 0.45
Compound (SMILES): COCCOn1nc(N)c2c(-c3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)cccc21
InChIKey: DVAPEEIVFMOBQW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 449.49, ALogP 4.45, HBA 6, HBD 3, PSA 103.43, QED 0.36
Compound (SMILES): N#CC[N+]1(CCOc2ccccc2)CCC(N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1
InChIKey: ZVKKBJJVVACKPK-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHOK1 cells
Measurement: Ki = 1152 nM (pChEMBL 5.940000057220459)
Descriptors: MW 467.59, ALogP 4.15, HBA 3, HBD 1, PSA 65.36, QED 0.4
Compound (SMILES): COCC[N+]1(CCOc2ccccc2)CCC(N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1
InChIKey: XEKBKFPFVCGCBX-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHOK1 cells
Measurement: Ki = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 486.64, ALogP 4.27, HBA 3, HBD 1, PSA 50.8, QED 0.44
Compound (SMILES): CCN(CC)CCOn1nc(N)c2c(-c3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)cccc21
InChIKey: OWCONRLOJMQZQS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 490.58, ALogP 5.15, HBA 6, HBD 3, PSA 97.44, QED 0.3
Compound (SMILES): C[N+]1(CCOc2ccccc2)CC[C@@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1
InChIKey: NBVYRBDIADJELP-KZQYXEPFSA-O
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHOK1 cells
Measurement: Ki = 2.39 nM (pChEMBL 8.619999885559082)
Descriptors: MW 442.58, ALogP 4.25, HBA 2, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): C[N+]1(CCOc2ccccc2)CC[C@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1
InChIKey: NBVYRBDIADJELP-ZGAORZAOSA-O
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHOK1 cells
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 442.58, ALogP 4.25, HBA 2, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2ccc3nc(SCc4c(C)cc(C)c(C(C)=O)c4C)sc3c2)cc1
InChIKey: XJQMMHCQUJOAQW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 532.73, ALogP 8.15, HBA 6, HBD 1, PSA 68.29, QED 0.13
Compound (SMILES): CC(=O)O[C@H]1[C@H](OC(C)=O)C(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)OC[C@H]1OC(C)=O
InChIKey: MNNQUOGSPWMWDF-WRURNZQNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant isozyme CA2 by CO2 hydration method
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 512.5, ALogP -0.42, HBA 13, HBD 1, PSA 188.23, QED 0.36
Compound (SMILES): Cc1cccc2c1OP(=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2
InChIKey: OVLSREDRLCJLHH-BIGJLOMDSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 406.33, ALogP 2.34, HBA 8, HBD 1, PSA 108.85, QED 0.61
Compound (SMILES): Cc1cn([C@H]2C=C[C@@H](COP3(=O)OCc4cccc(C(C)(C)C)c4O3)O2)c(=O)[nH]c1=O
InChIKey: UFZMRGCCVPDARB-HCFBYUPRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 448.41, ALogP 3.33, HBA 8, HBD 1, PSA 108.85, QED 0.56