lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1ccc(C(=O)O)s1
InChIKey: FWFWUSLBIIIIEN-UHFFFAOYSA-N
Target: DNA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18858
Assay: Inhibition of human recombinant DNA ligase 1 by radioactive gel-based ligation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 174.25, ALogP 2.17, HBA 3, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): O=C(O)CSc1cc(Cl)c2nonc2c1[N+](=O)[O-]
InChIKey: LEIJUUNMDKBYLE-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 289.66, ALogP 1.96, HBA 7, HBD 1, PSA 119.36, QED 0.52
Compound (SMILES): Cc1c(Br)cc(NCC(=O)N/N=C\c2cc([N+](=O)[O-])ccc2O)cc1Br
InChIKey: KFEPVFJQVOMODD-SCDVKCJHSA-N
Target: DNA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18858
Assay: Inhibition of human recombinant DNA ligase 1 by radioactive gel-based ligation assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 486.12, ALogP 3.7, HBA 6, HBD 3, PSA 116.86, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(-c3ccccc3)cc2c1
InChIKey: UNJRQDPTLDVHOR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19A1 (unknown origin) preincubated with NADPH followed by DBF substrate addition after 30 mins by fluorescence based assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 238.25, ALogP 3.74, HBA 2, HBD 1, PSA 58.93, QED 0.55
Compound (SMILES): N#Cc1ccc2[nH]c(-c3ccccc3)cc2c1
InChIKey: IYFJGCSGRAMZRA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19A1 (unknown origin) preincubated with NADPH followed by DBF substrate addition after 30 mins by fluorescence based assay
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 218.26, ALogP 3.71, HBA 1, HBD 1, PSA 39.58, QED 0.66
Compound (SMILES): O=C1CC2(CCCC2)CC(O)=C1C1C2=C(CC3(CCCC3)CC2=O)Oc2ccccc21
InChIKey: QXDOJOSJHNWWNV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase deficient human LM cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 418.53, ALogP 6.08, HBA 4, HBD 1, PSA 63.6, QED 0.6
Compound (SMILES): O=C1CC2(CCCCC2)CC(O)=C1C1C2=C(CC3(CCCCC3)CC2=O)Oc2ccccc21
InChIKey: UTDBQTUOBMQAHN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase deficient human LM cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 446.59, ALogP 6.86, HBA 4, HBD 1, PSA 63.6, QED 0.51
Compound (SMILES): O=C(c1ccccc1NCc1ccc2c(c1)OCO2)c1n[nH]c2ccccc12
InChIKey: XXBKAXJBXFYQML-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.4, ALogP 4.13, HBA 5, HBD 2, PSA 76.24, QED 0.52
Compound (SMILES): O=C(c1ccccc1NCc1ccc2[nH]cnc2c1)c1n[nH]c2ccccc12
InChIKey: VTGTUKGXWKZUEG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 367.41, ALogP 4.28, HBA 4, HBD 3, PSA 86.46, QED 0.4
Compound (SMILES): Cn1nc(C(=O)c2ccccc2NCc2ccc3ncccc3c2)c2ccccc21
InChIKey: AHBZVSVKTQVIFO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 392.46, ALogP 4.96, HBA 5, HBD 1, PSA 59.81, QED 0.43
Compound (SMILES): COCCn1nc(C(=O)c2ccccc2NCc2ccc3cn[nH]c3c2)c2ccccc21
InChIKey: NXXTWHUWQHEIKP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 425.49, ALogP 4.4, HBA 6, HBD 2, PSA 84.83, QED 0.36
Compound (SMILES): CNS(=O)(=O)c1cc(-c2c3c(=O)n(C)c(=O)n(CC4CC4)c3nn2Cc2c[nH]c3ccc(Cl)cc23)n(C)c1
InChIKey: HMQHVCVVKIMOKG-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56068
Assay: Inhibition of Helicobacter pylori MurI
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 556.05, ALogP 2.4, HBA 9, HBD 2, PSA 128.71, QED 0.32
Compound (SMILES): CONS(=O)(=O)c1cc(-c2c3c(=O)n(C)c(=O)n(CC4CC4)c3nn2Cc2c[nH]c3ccc(Cl)cc23)n(C)c1
InChIKey: ORBCLAYMJSUZCM-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56068
Assay: Inhibition of Helicobacter pylori MurI
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 572.05, ALogP 2.33, HBA 10, HBD 2, PSA 137.94, QED 0.27
Compound (SMILES): CONS(=O)(=O)c1cc(-c2c3c(=O)n(C)c(=O)n(CC4CC4)c3nn2Cc2ccnc3ccc(Cl)cc23)n(C)c1
InChIKey: XBLHUPJKCRIOMD-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56068
Assay: Inhibition of Helicobacter pylori MurI
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 584.06, ALogP 2.4, HBA 11, HBD 1, PSA 135.04, QED 0.28
Compound (SMILES): O=C(NNC(=S)Nc1cccc(C(F)(F)F)c1)c1nc(-c2cccc3ccccc23)no1
InChIKey: VKWJLJUDMWFVCW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 assessed as nicotinamide releasing by microplate filtration assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 457.44, ALogP 4.54, HBA 5, HBD 3, PSA 92.08, QED 0.31
Compound (SMILES): Cc1ccccc1-c1cn(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: PJTGGTHTXKATBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 314.37, ALogP 1.89, HBA 5, HBD 1, PSA 90.87, QED 0.8
Compound (SMILES): COc1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc1
InChIKey: FAOGJKJCGFIFLI-UHFFFAOYSA-N
Target: Bone morphogenetic protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P12644
Assay: Inhibition of BMP4-induced phosphorylation of SMAD 1/5/8 by cytoblot cellular ELISA
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 352.4, ALogP 4.62, HBA 5, HBD 0, PSA 52.31, QED 0.48
Compound (SMILES): CN1CCN(CCOc2ccc(-c3cnc4c(-c5ccnc6ccccc56)cnn4c3)cc2)CC1
InChIKey: BFUOPMIITSRNOV-UHFFFAOYSA-N
Target: Bone morphogenetic protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P12644
Assay: Inhibition of BMP4-induced phosphorylation of SMAD 1/5/8 by cytoblot cellular ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 464.57, ALogP 4.24, HBA 7, HBD 0, PSA 58.79, QED 0.37
Compound (SMILES): c1ccc2c(-c3cnn4cc(-c5ccc(OCCN6CCCCC6)cc5)cnc34)ccnc2c1
InChIKey: PFKQASDUKAZLNG-UHFFFAOYSA-N
Target: Bone morphogenetic protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P12644
Assay: Inhibition of BMP4-induced phosphorylation of SMAD 1/5/8 by cytoblot cellular ELISA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 449.56, ALogP 5.48, HBA 6, HBD 0, PSA 55.55, QED 0.34
Compound (SMILES): c1ccc2c(-c3cnn4cccnc34)ccnc2c1
InChIKey: TWMAPZXJXKGZOT-UHFFFAOYSA-N
Target: Bone morphogenetic protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P12644
Assay: Inhibition of BMP4-induced phosphorylation of SMAD 1/5/8 by cytoblot cellular ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 246.27, ALogP 2.94, HBA 4, HBD 0, PSA 43.08, QED 0.52
Compound (SMILES): c1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc1
InChIKey: QBSQJJUIEKBBLE-UHFFFAOYSA-N
Target: Bone morphogenetic protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P12644
Assay: Inhibition of BMP4-induced phosphorylation of SMAD 1/5/8 by cytoblot cellular ELISA
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 322.37, ALogP 4.61, HBA 4, HBD 0, PSA 43.08, QED 0.48
Compound (SMILES): CCOC(=O)C(CCCN(C)CCCc1nc2ccccc2[nH]1)(c1ccccc1)C(C)C
InChIKey: PVDJWOVUBFJXRE-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Antagonist activity at T type calcium channel alpha1G expressed in HEK293 cells assessed as inhibition of peak currents by whole-cell patch-clamp method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 435.61, ALogP 5.36, HBA 4, HBD 1, PSA 58.22, QED 0.39
Compound (SMILES): COc1ccc(C(=O)NN2CCOCC2)cc1-c1n[nH]c2nc(Nc3ccc(F)cc3F)ccc12
InChIKey: MAXRLCXHKLYRJP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 480.48, ALogP 3.63, HBA 7, HBD 3, PSA 104.4, QED 0.39
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1nnc(-c2cccs2)o1
InChIKey: XBPLQSOZMVICNX-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 416.63, ALogP 8.02, HBA 5, HBD 0, PSA 55.99, QED 0.15
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1nncs1
InChIKey: OGPJTMSGDUTXCW-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 350.57, ALogP 6.76, HBA 4, HBD 0, PSA 42.85, QED 0.19
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1nnc(-c2ccccn2)s1
InChIKey: TWCKRLVLMKEMHV-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 427.66, ALogP 7.82, HBA 5, HBD 0, PSA 55.74, QED 0.15
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1nnc(-c2ccco2)s1
InChIKey: XVKHJAKWDHNPHS-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 416.63, ALogP 8.02, HBA 5, HBD 0, PSA 55.99, QED 0.15
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2)cc1)c1nnc(-c2ccccn2)o1
InChIKey: PUEPFOLUHNYZSB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 355.4, ALogP 4.61, HBA 5, HBD 0, PSA 68.88, QED 0.47
Compound (SMILES): COC(=O)c1cccc(-c2nnc(C(=O)CCc3ccc(-c4ccccc4)cc3)o2)n1
InChIKey: MWDWLRROYMLGSF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 413.43, ALogP 4.4, HBA 7, HBD 0, PSA 95.18, QED 0.33
Compound (SMILES): O=C(O)c1cccc(-c2nnc(C(=O)CCc3ccc(-c4ccccc4)cc3)o2)n1
InChIKey: YXJFBGPVHSKSJM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 399.41, ALogP 4.31, HBA 6, HBD 1, PSA 106.18, QED 0.46
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2)cc1)c1nnc(-c2cccc(Br)n2)o1
InChIKey: FXGQYFKOINCXHC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 434.29, ALogP 5.38, HBA 5, HBD 0, PSA 68.88, QED 0.3
Compound (SMILES): c1ccc(CCCCCCCc2nnc(-c3ccccn3)o2)cc1
InChIKey: CWUHAHJRIJENTA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 321.42, ALogP 4.87, HBA 4, HBD 0, PSA 51.81, QED 0.53
Compound (SMILES): O=c1[nH]ncc(N/N=C\c2ccc(O)c([N+](=O)[O-])c2)c1Cl
InChIKey: WUVOGTSGMTVCGA-PQMHYQBVSA-N
Target: DNA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18858
Assay: Inhibition of human recombinant DNA ligase 1 by radioactive gel-based ligation assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 309.67, ALogP 1.48, HBA 7, HBD 3, PSA 133.51, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: PFYSAGMLZNMZOH-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists of GPR35. High content imaging assay of the inhibition of receptor-mediated beta-arrestin GFP translocation to cytosolic compartments Secondary Screen (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2079, AID2397, AID2480, AID463201, AID463202, AID463217, AID463227, AID463228, AID488987]
Measurement: IC50 = 2234.19 nM (pChEMBL 5.650000095367432)
Descriptors: MW 475.39, ALogP 1.62, HBA 5, HBD 2, PSA 123.4, QED 0.6
Compound (SMILES): Nc1cc(S)cc(O)c1/N=C/c1ccccc1
InChIKey: ZHJMODAVTYPZRG-OVCLIPMQSA-N
Target: DNA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18858
Assay: Inhibition of human recombinant DNA ligase 1 by radioactive gel-based ligation assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 244.32, ALogP 3.01, HBA 4, HBD 3, PSA 58.61, QED 0.43
Compound (SMILES): COc1ccc(-c2cnc3c(O)nc(O)nc3n2)cc1
InChIKey: LQVUFGDEIPMWPT-UHFFFAOYSA-N
Target: DNA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18858
Assay: Inhibition of human recombinant DNA ligase 1 by radioactive gel-based ligation assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.25, ALogP 1.51, HBA 7, HBD 2, PSA 101.25, QED 0.73
Compound (SMILES): Cc1oc(C(=O)O)cc1CSCc1cc(C(=O)O)c(C)o1
InChIKey: HPRRSGUVFUNSCJ-UHFFFAOYSA-N
Target: DNA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18858
Assay: Inhibition of human recombinant DNA ligase 1 by radioactive gel-based ligation assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 310.33, ALogP 3.32, HBA 5, HBD 2, PSA 100.88, QED 0.84
Compound (SMILES): O=C(c1ccc(O)cc1)c1ccccc1O
InChIKey: HUYKZYIAFUBPAQ-UHFFFAOYSA-N
Target: DNA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18858
Assay: Inhibition of human recombinant DNA ligase 1 by radioactive gel-based ligation assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 214.22, ALogP 2.33, HBA 3, HBD 2, PSA 57.53, QED 0.75
Compound (SMILES): COC[C@H]1OC(=O)/C(=C\NCCCCCC(=O)O)C2=C(O)C(=O)C3=C([C@H](OC(=O)CCCCN(C)c4ccc([N+](=O)[O-])c5nonc45)C[C@]4(C)C(=O)CC[C@@H]34)[C@]21C
InChIKey: PCTJEIWUXCMSGS-AVXNZEEXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K by fluorescence energy transfer assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 793.83, ALogP 4.43, HBA 16, HBD 3, PSA 250.83, QED 0.07
Compound (SMILES): Clc1ccc2c(NCCNCCC34CC5CC(CC(C5)C3)C4)ccnc2c1
InChIKey: DSKRTOQMVNFNKL-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum neurotoxin serotype A light chain metalloprotease activity
Measurement: IC50 = 11810 nM (pChEMBL 4.929999828338623)
Descriptors: MW 383.97, ALogP 5.5, HBA 3, HBD 2, PSA 36.95, QED 0.62
Compound (SMILES): Clc1ccc2c(NCCCNCCC34CC5CC(CC(C5)C3)C4)ccnc2c1
InChIKey: AAWSSVSJWJZZBJ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum neurotoxin serotype A light chain metalloprotease activity
Measurement: IC50 = 50100 nM (pChEMBL 4.300000190734863)
Descriptors: MW 397.99, ALogP 5.89, HBA 3, HBD 2, PSA 36.95, QED 0.55
Compound (SMILES): Clc1ccc2c(NCCNCC34CC5CC(CC(C5)C3)C4)ccnc2c1
InChIKey: XROLUQWWPXRCJD-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum neurotoxin serotype A light chain metalloprotease activity
Measurement: IC50 = 18920 nM (pChEMBL 4.71999979019165)
Descriptors: MW 369.94, ALogP 5.11, HBA 3, HBD 2, PSA 36.95, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2cccc(-c3cc4nc(-c5ccco5)nn4c(N)n3)c2)CC1
InChIKey: GKLYMUYQJHOIPF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 461.53, ALogP 3.69, HBA 9, HBD 1, PSA 115.02, QED 0.49
Compound (SMILES): Cn1nc(C(=O)c2ccccc2NCc2ccc3cn[nH]c3c2)c2ccccc21
InChIKey: HYYGSSGOWQCUKF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 381.44, ALogP 4.29, HBA 5, HBD 2, PSA 75.6, QED 0.45
Compound (SMILES): O=C(c1ccccc1NCc1ccncc1)c1c[nH]c2ccccc12
InChIKey: KVPGEPFIZBIQJW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 327.39, ALogP 4.41, HBA 3, HBD 2, PSA 57.78, QED 0.53
Compound (SMILES): O=C(c1ccccc1NCc1ccc2[nH]ncc2c1)c1c[nH]c2ccccc12
InChIKey: KBOVRIYNPJDICO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 366.42, ALogP 4.89, HBA 3, HBD 3, PSA 73.57, QED 0.39
Compound (SMILES): O=C(c1ccccc1NCc1ccc2cn[nH]c2c1)c1c[nH]c2ccccc12
InChIKey: SGLZEAMCOVIWDD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 366.42, ALogP 4.89, HBA 3, HBD 3, PSA 73.57, QED 0.39
Compound (SMILES): O=C(c1ccccc1NCc1ccc2ncccc2c1)c1c[nH]c2ccccc12
InChIKey: PQZBCRDHJWKWNY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 377.45, ALogP 5.56, HBA 3, HBD 2, PSA 57.78, QED 0.39
Compound (SMILES): Cn1cc(S(C)(=O)=O)nc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
InChIKey: RJSRKFGJQVEDGE-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56068
Assay: Inhibition of Helicobacter pylori MurI
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 554.03, ALogP 2.36, HBA 11, HBD 0, PSA 126.67, QED 0.32
Compound (SMILES): Cn1cc(S(C)(=O)=O)nc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1c[nH]c2ccc(Cl)cc12
InChIKey: LOWHJWMOXOSROT-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56068
Assay: Inhibition of Helicobacter pylori MurI
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 542.02, ALogP 2.29, HBA 10, HBD 1, PSA 129.57, QED 0.35
Compound (SMILES): Cn1cc([S+](C)[O-])cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
InChIKey: CHULDGFSKLYERR-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56068
Assay: Inhibition of Helicobacter pylori MurI
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 537.05, ALogP 3.3, HBA 9, HBD 0, PSA 102.7, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccccc3)nn2)cc1
InChIKey: JUKNQYMAQLBMLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration assay
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 300.34, ALogP 1.58, HBA 5, HBD 1, PSA 90.87, QED 0.79
Compound (SMILES): Cc1ccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIKey: ZNRYVLKGZXYUQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 314.37, ALogP 1.89, HBA 5, HBD 1, PSA 90.87, QED 0.8
Compound (SMILES): Cc1cccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)c1
InChIKey: AQBLAUYUTQUGKH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 314.37, ALogP 1.89, HBA 5, HBD 1, PSA 90.87, QED 0.8
Compound (SMILES): COc1ccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIKey: LSCBKQOZIVXZJF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 330.37, ALogP 1.59, HBA 6, HBD 1, PSA 100.1, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIKey: CQJNMJGRRCUCMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 379.42, ALogP 0.23, HBA 7, HBD 2, PSA 151.03, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(F)cc3)nn2)cc1
InChIKey: IJWQBNAFHFXHGD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration assay
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 318.33, ALogP 1.72, HBA 5, HBD 1, PSA 90.87, QED 0.8
Compound (SMILES): Oc1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc1
InChIKey: YHXFDNMJUSQSPP-UHFFFAOYSA-N
Target: Bone morphogenetic protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P12644
Assay: Inhibition of BMP4-induced phosphorylation of SMAD 1/5/8 by cytoblot cellular ELISA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 338.37, ALogP 4.32, HBA 5, HBD 1, PSA 63.31, QED 0.52
Compound (SMILES): c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
InChIKey: CDOVNWNANFFLFJ-UHFFFAOYSA-N
Target: Bone morphogenetic protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P12644
Assay: Inhibition of BMP4-induced phosphorylation of SMAD 1/5/8 by cytoblot cellular ELISA
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 406.49, ALogP 4.02, HBA 6, HBD 1, PSA 58.35, QED 0.49
Compound (SMILES): c1cc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc(N2CCNCC2)c1
InChIKey: OYWSZMCDHQWGRT-UHFFFAOYSA-N
Target: Bone morphogenetic protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P12644
Assay: Inhibition of BMP4-induced phosphorylation of SMAD 1/5/8 by cytoblot cellular ELISA
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.49, ALogP 4.02, HBA 6, HBD 1, PSA 58.35, QED 0.49
Compound (SMILES): COc1ccc(-c2cnc3c(-c4ccnc5cc(Cl)ccc45)cnn3c2)cc1
InChIKey: HPPXMLLJSBWQRL-UHFFFAOYSA-N
Target: Bone morphogenetic protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P12644
Assay: Inhibition of BMP4-induced phosphorylation of SMAD 1/5/8 by cytoblot cellular ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 386.84, ALogP 5.27, HBA 5, HBD 0, PSA 52.31, QED 0.42
Compound (SMILES): CCOC(=O)C(CCCN(C)CCCc1nc2cc(C)c(C)cc2[nH]1)(c1ccccc1)C(C)C
InChIKey: LGFPWQKLNYNGIJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Antagonist activity at T type calcium channel alpha1G expressed in HEK293 cells assessed as inhibition of peak currents by whole-cell patch-clamp method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 463.67, ALogP 5.98, HBA 4, HBD 1, PSA 58.22, QED 0.34
Compound (SMILES): COC(=O)C(CCCN(C)CCCc1nc2ccccc2[nH]1)(c1ccc(OC)cc1)C(C)C
InChIKey: SGHMOVIPJAPWBW-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Antagonist activity at T type calcium channel alpha1G expressed in HEK293 cells assessed as inhibition of peak currents by whole-cell patch-clamp method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 451.61, ALogP 4.98, HBA 5, HBD 1, PSA 67.45, QED 0.39
Compound (SMILES): COC(=O)C(CCCN(C)CCCc1nc2cc(OC)ccc2[nH]1)(c1ccc(OC)cc1)C(C)C
InChIKey: DLWFVOPXZORRGF-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Antagonist activity at T type calcium channel alpha1G expressed in HEK293 cells assessed as inhibition of peak currents by whole-cell patch-clamp method
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 481.64, ALogP 4.99, HBA 6, HBD 1, PSA 76.68, QED 0.35
Compound (SMILES): COC(=O)C(CCCN(C)CCCc1nc2ccccc2[nH]1)(c1ccc(Br)cc1)C(C)C
InChIKey: DUAKQKCVTZFHSD-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Antagonist activity at T type calcium channel alpha1G expressed in HEK293 cells assessed as inhibition of peak currents by whole-cell patch-clamp method
Measurement: IC50 = 8.17 nM (pChEMBL 8.09000015258789)
Descriptors: MW 500.48, ALogP 5.74, HBA 4, HBD 1, PSA 58.22, QED 0.34
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1cnc(-c2ccccn2)o1
InChIKey: KTBJSXJXIRMQBA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 334.42, ALogP 5.11, HBA 4, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): c1ccc(CCCCCCCc2nnc(-c3ccco3)o2)cc1
InChIKey: AQNZKADSRQDBJQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 310.4, ALogP 5.07, HBA 4, HBD 0, PSA 52.06, QED 0.52
Compound (SMILES): COC(=O)c1cccc(-c2nnc(CCCCCCCc3ccccc3)o2)n1
InChIKey: RUVDSRCUPQHETA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 379.46, ALogP 4.65, HBA 6, HBD 0, PSA 78.11, QED 0.38
Compound (SMILES): O=C(O)c1cccc(-c2nnc(CCCCCCCc3ccccc3)o2)n1
InChIKey: KLSPYORGEVRWHS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 365.43, ALogP 4.57, HBA 5, HBD 1, PSA 89.11, QED 0.53
Compound (SMILES): COC(=O)c1cccc(-c2nnc(CC(=O)Cc3ccc(-c4ccccc4)cc3)o2)n1
InChIKey: OXNAWFBTFJRWRA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 413.43, ALogP 3.94, HBA 7, HBD 0, PSA 95.18, QED 0.42
Compound (SMILES): COC(=O)c1cccc(-c2nnc(CC(O)Cc3ccc(-c4ccccc4)cc3)o2)n1
InChIKey: DENDYBHSMCFTHK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 415.45, ALogP 3.73, HBA 7, HBD 1, PSA 98.34, QED 0.46
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(=O)CCCCN(C)c1ccc([N+](=O)[O-])c2nonc12
InChIKey: MMMWOFHCYYOIHW-CGBAXLNESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K by fluorescence energy transfer assay
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 662.65, ALogP 4.27, HBA 14, HBD 0, PSA 194.41, QED 0.13
Compound (SMILES): COC[C@H]1OC(=O)/C(=C\N(C)c2ccncc2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)C(=O)CC[C@@H]34)[C@]21C
InChIKey: OAVBWPZATHVDSD-HEPMQYPMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K by fluorescence energy transfer assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 536.58, ALogP 2.99, HBA 10, HBD 1, PSA 132.33, QED 0.44
Compound (SMILES): COC[C@H]1OC(=O)/C(=C\N(C)c2ccncc2)C2=C(O)C(=O)C3=C([C@H](OC(=O)CCCCN(C)c4ccc([N+](=O)[O-])c5nonc45)C[C@]4(C)C(=O)CC[C@@H]34)[C@]21C
InChIKey: SHPAUVAVPOMLGP-KKDDOVGTSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K by fluorescence energy transfer assay
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 770.8, ALogP 4.72, HBA 16, HBD 1, PSA 217.63, QED 0.09
Compound (SMILES): COC[C@H]1OC(=O)/C(=C\N(C)CCCCCC(=O)O)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)C(=O)CC[C@@H]34)[C@]21C
InChIKey: HWQASMDRNXGWGS-IUWLPQEXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K by fluorescence energy transfer assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 573.64, ALogP 3.04, HBA 10, HBD 2, PSA 156.74, QED 0.22
Compound (SMILES): COC[C@H]1OC(=O)/C(=C\N(C)CCCCCC(=O)O)C2=C(O)C(=O)C3=C([C@H](OC(=O)CCCCN(C)c4ccc([N+](=O)[O-])c5nonc45)C[C@]4(C)C(=O)CC[C@@H]34)[C@]21C
InChIKey: OJZPMZAGQAYNSJ-JDODKHSGSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K by fluorescence energy transfer assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 807.85, ALogP 4.77, HBA 16, HBD 2, PSA 242.04, QED 0.07
Compound (SMILES): COC[C@H]1OC(=O)/C(=C\N2CCCC2C(=O)O)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)C(=O)CC[C@@H]34)[C@]21C
InChIKey: PMRQHWVIBHEUKR-SXECEHSPSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3 kinase
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 543.57, ALogP 2.01, HBA 10, HBD 2, PSA 156.74, QED 0.39
Compound (SMILES): Clc1ccc2c(NCCCNCC34CC5CC(CC(C5)C3)C4)ccnc2c1
InChIKey: JPSMOGYAVYUWKI-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum neurotoxin serotype A light chain metalloprotease activity
Measurement: IC50 = 31980 nM (pChEMBL 4.5)
Descriptors: MW 383.97, ALogP 5.5, HBA 3, HBD 2, PSA 36.95, QED 0.62
Compound (SMILES): Cc1ccc2[nH]cc(C(=O)c3ccccc3NCc3ccc4ncccc4c3)c2c1
InChIKey: BRUBMANVVAQFHP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 391.47, ALogP 5.87, HBA 3, HBD 2, PSA 57.78, QED 0.37
Compound (SMILES): Cc1ccc2c(c1)c(C(=O)c1ccccc1NCc1ccc3ncccc3c1)cn2C
InChIKey: DZQDQEXRRHXGKJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 405.5, ALogP 5.88, HBA 4, HBD 1, PSA 46.92, QED 0.37
Compound (SMILES): Cc1ccc2c(C(=O)c3ccccc3NCc3ccc4ncccc4c3)c[nH]c2c1
InChIKey: UQIYSAZJCWTSIN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 391.47, ALogP 5.87, HBA 3, HBD 2, PSA 57.78, QED 0.37
Compound (SMILES): Cc1cccc2c(C(=O)c3ccccc3NCc3ccc4ncccc4c3)c[nH]c12
InChIKey: HQWKFSLMYILZCC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 391.47, ALogP 5.87, HBA 3, HBD 2, PSA 57.78, QED 0.37
Compound (SMILES): O=C1/C(=C\c2ccc(O)c(O)c2)Oc2cc(O)ccc21
InChIKey: RGNXWPVNPFAADO-MKMNVTDBSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 270.24, ALogP 2.42, HBA 5, HBD 3, PSA 86.99, QED 0.55
Compound (SMILES): O=C1/C(=C\c2ccc(O)cc2)Oc2cc(O)cc(O)c21
InChIKey: ACGXIFQKQYZLOU-WLRTZDKTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A PR/8/34 H1N1 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 270.24, ALogP 2.42, HBA 5, HBD 3, PSA 86.99, QED 0.69
Compound (SMILES): Cn1cc([S+](C)[O-])cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1c[nH]c2ccc(Cl)cc12
InChIKey: ZPFIHEYGLZTEPN-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56068
Assay: Inhibition of Helicobacter pylori MurI
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 525.03, ALogP 3.23, HBA 8, HBD 1, PSA 105.6, QED 0.34
Compound (SMILES): Cn1cc(S(C)(=O)=O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
InChIKey: OSQRJYUHXPRSRK-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56068
Assay: Inhibition of Helicobacter pylori MurI
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 553.04, ALogP 2.97, HBA 10, HBD 0, PSA 113.78, QED 0.32
Compound (SMILES): Cn1cc(S(C)(=O)=O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1c[nH]c2ccc(Cl)cc12
InChIKey: HTZVGKTYPBVWTE-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56068
Assay: Inhibition of Helicobacter pylori MurI
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 541.03, ALogP 2.9, HBA 9, HBD 1, PSA 116.68, QED 0.36
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)C(F)(F)F)s1
InChIKey: QMDPGLMZJJTIKT-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of wild type HDAC4 expressed in Escherichia coli
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 363.38, ALogP 3.31, HBA 4, HBD 0, PSA 54.45, QED 0.77
Compound (SMILES): C[C@@H](NCc1ccc(C(=O)C(F)(F)F)s1)c1ccccc1
InChIKey: MSNGIONWKLINQX-SNVBAGLBSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of wild type HDAC4 expressed in Escherichia coli
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 313.34, ALogP 4.34, HBA 3, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): Cn1c(-c2ccc(-c3cccnc3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: RAQAZKICFNGDBP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 435.36, ALogP 6.32, HBA 4, HBD 0, PSA 43.6, QED 0.38
Compound (SMILES): Cc1nc2ccccc2n1-c1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)c(Cl)c1
InChIKey: QZIWMMWYFFSVIM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 488.42, ALogP 6.91, HBA 5, HBD 0, PSA 48.53, QED 0.28
Compound (SMILES): Cn1c(-c2ccc(-c3ccncc3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: LXGZRMOAZHRDOH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 435.36, ALogP 6.32, HBA 4, HBD 0, PSA 43.6, QED 0.38
Compound (SMILES): CCSc1ccccc1-c1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)c(Cl)c1
InChIKey: FOYQEHAQUNUUQI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 494.49, ALogP 8.04, HBA 4, HBD 0, PSA 30.71, QED 0.25
Compound (SMILES): Cc1ccn(-c2ccc(C(F)(F)F)cc2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: XQUGABIPVADSEL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by TR-FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 396.37, ALogP 4.36, HBA 5, HBD 1, PSA 73.8, QED 0.55
Compound (SMILES): COc1ccc(-n2ccc(C)c(-c3ccc4nc(N)ncc4c3)c2=O)cc1
InChIKey: HQVKWOAGEPGZAS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 358.4, ALogP 3.35, HBA 6, HBD 1, PSA 83.03, QED 0.61
Compound (SMILES): Cc1ccn(-c2ccc(Cl)cc2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: PBQIIKOVMRFZEQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 362.82, ALogP 3.99, HBA 5, HBD 1, PSA 73.8, QED 0.58
Compound (SMILES): Cc1ccn(-c2cccc(C(F)(F)F)c2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: HXUZQEYFKAZBPX-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 396.37, ALogP 4.36, HBA 5, HBD 1, PSA 73.8, QED 0.55
Compound (SMILES): COc1cccc(-n2ccc(C)c(-c3ccc4nc(N)ncc4c3)c2=O)c1
InChIKey: HFBUYDAMOBVPRQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by TR-FRET assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 358.4, ALogP 3.35, HBA 6, HBD 1, PSA 83.03, QED 0.61
Compound (SMILES): Cc1ccc2oc(=O)c(C(=O)Nc3ccccc3)cc2c1
InChIKey: JUQDUATUBQVGDN-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human kallikrein
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 279.3, ALogP 3.35, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): Cc1ccc2oc(=O)c(C(=O)NCc3cccc4ccccc34)cc2c1
InChIKey: AVGJZESYBKYYGZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.38, ALogP 4.18, HBA 3, HBD 1, PSA 59.31, QED 0.57
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5cccc(F)c5)nn34)ccnc2c1
InChIKey: WBVUSUBFBIAVDP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met phosphorylation in serum-starved human PC2 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 401.4, ALogP 4.07, HBA 7, HBD 0, PSA 74.43, QED 0.44
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5ccccc5F)nn34)ccnc2c1
InChIKey: MJIYYQVUIZGONV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met phosphorylation in serum-starved human PC2 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 401.4, ALogP 4.07, HBA 7, HBD 0, PSA 74.43, QED 0.44
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5ccc(F)c(F)c5)nn34)ccnc2c1
InChIKey: OFEDZXBACHVRIF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met phosphorylation in serum-starved human PC2 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 419.39, ALogP 4.21, HBA 7, HBD 0, PSA 74.43, QED 0.43
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5cc(F)cc(F)c5)nn34)ccnc2c1
InChIKey: VGGVRYBMGLIVTI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 in human liver microsomes preincubated with NADPH
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 419.39, ALogP 4.21, HBA 7, HBD 0, PSA 74.43, QED 0.43
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccccc4)CC3)cccc2n1
InChIKey: NELMSVTWQFLKAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5HT1A receptor
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 361.49, ALogP 3.74, HBA 4, HBD 0, PSA 28.6, QED 0.67
Compound (SMILES): CC(=O)Nc1cccc(CN2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1
InChIKey: PMUMPYZJZVTUOL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5HT1A receptor
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 418.54, ALogP 3.7, HBA 5, HBD 1, PSA 57.7, QED 0.63
Compound (SMILES): C#C[C@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2C.Cl
InChIKey: GFNCCLBUKZBTIA-LOPIXSETSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 239.36, ALogP 3.19, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): C#C[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C.Cl
InChIKey: AHRDEWSZTRJWJB-BTXUNPJVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 259.78, ALogP 3.54, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C#Cc2ccccc2)N3C)cc1.Cl
InChIKey: MNZCWNRZRKZOCQ-PQEADEMYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 315.46, ALogP 4.61, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](C#Cc1ccccc1)[C@@H](c1ccc(Cl)cc1)C2.Cl
InChIKey: WAIMVSIHYKGAQF-GAPKJMMISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 335.88, ALogP 4.96, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](C#Cc1ccc([N+](=O)[O-])cc1)[C@@H](c1ccc(Cl)cc1)C2.Cl
InChIKey: XFRJSOUJVWXXAT-GAPKJMMISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 380.88, ALogP 4.87, HBA 3, HBD 0, PSA 46.38, QED 0.42
Compound (SMILES): O=C(NNc1cccc2ncccc12)C1(c2cccc(F)c2)CCCCC1
InChIKey: BOWGPHINFXSPHC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 363.44, ALogP 4.72, HBA 3, HBD 2, PSA 54.02, QED 0.66
Compound (SMILES): O=C(NNc1cccc2ncccc12)C1(c2ccc(F)cc2)CCCCC1
InChIKey: IYNRWSDHIBOGTL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 363.44, ALogP 4.72, HBA 3, HBD 2, PSA 54.02, QED 0.66
Compound (SMILES): CC1(C)C(C(=O)NNc2cccc3ncccc23)C1(C)C
InChIKey: FMLCYNUMLDNELW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 283.38, ALogP 3.36, HBA 3, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): CC1CCC(C)(C(=O)NNc2cccc3ncccc23)C1(C)C
InChIKey: JIVYGMRITUKYBV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 311.43, ALogP 4.14, HBA 3, HBD 2, PSA 54.02, QED 0.84
Compound (SMILES): CC1(C(=O)NNc2cccc3ncccc23)CC2C=CC1C2
InChIKey: DOARLLFDFTYHPZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 293.37, ALogP 3.28, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): CC1(C)C2CCC1(C(=O)NNc1cccc3ncccc13)C(=O)C2
InChIKey: SVABMINDJHTGJR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 323.4, ALogP 3.07, HBA 4, HBD 2, PSA 71.09, QED 0.67
Compound (SMILES): O=C(NCC1CCCCC1)c1cc(C(=O)C(F)(F)F)cs1
InChIKey: BBSBLQQJLHVBBD-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of wild type HDAC4 expressed in Escherichia coli
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 319.35, ALogP 3.8, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): CCOC(=O)c1ccc(C(=O)C(F)(F)F)s1
InChIKey: OCKQIBUJPOSIOM-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 252.21, ALogP 2.67, HBA 4, HBD 0, PSA 43.37, QED 0.61