lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2C(C)C2CC2)cc1N1CC2CC2C1
InChIKey: UZBUSCTWIRRONO-HPRDVNIFSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at RORalpha (unknown origin)
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 536.05, ALogP 6, HBA 5, HBD 1, PSA 70.47, QED 0.4
Compound (SMILES): CC(=O)Nc1cc(-c2cnc(N(C)C(=O)c3c(F)cccc3Cl)c(N3CCCCC3)c2)n(C(C)C)n1
InChIKey: CZCYKTLYAQHJOI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgamma in C57BL/6 mouse splenocytes assessed as reduction of IL-17 production after 2 days by ELISA
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 513.02, ALogP 5.54, HBA 6, HBD 1, PSA 83.36, QED 0.47
Compound (SMILES): CC(=O)Nc1nc(C(C)C)c(-c2cnc(N(C)C(=O)c3c(F)cccc3Cl)c(N3CCCCC3)c2)s1
InChIKey: SJHVCKKHMDJXRU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at RORalpha (unknown origin)
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 530.07, ALogP 6.35, HBA 6, HBD 1, PSA 78.43, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(O[C@H]2CC[C@H](Oc3ccc(S(C)(=O)=O)cc3F)CC2)CC1
InChIKey: AHLXXFCNLCSIFA-QAQDUYKDSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Agonist activity at rat GPR119 by HTRF cAMP assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 471.59, ALogP 4.34, HBA 6, HBD 0, PSA 82.14, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(O[C@H]2CC[C@H](Oc3ccc(C#N)cc3)CC2)CC1
InChIKey: XQORTTOFCIYWRP-MXVIHJGJSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Agonist activity at rat GPR119 by HTRF cAMP assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 400.52, ALogP 4.66, HBA 5, HBD 0, PSA 71.79, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(O[C@H]2CC[C@H](Oc3cnc(S(C)(=O)=O)cn3)CC2)CC1
InChIKey: OAPUAQWORNSPBN-WKILWMFISA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Agonist activity at rat GPR119 by HTRF cAMP assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 455.58, ALogP 2.99, HBA 8, HBD 0, PSA 107.92, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(O[C@H]2CC[C@H](Oc3cnc(C#N)cn3)CC2)CC1
InChIKey: XSZLOVGAJHENIK-QAQDUYKDSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Agonist activity at rat GPR119 by HTRF cAMP assay
Measurement: EC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 402.5, ALogP 3.45, HBA 7, HBD 0, PSA 97.57, QED 0.76
Compound (SMILES): CC(C)OC(=O)N1CCC(O[C@H]2CC[C@H](Oc3cnc(S(C)(=O)=O)cn3)CC2)CC1
InChIKey: OOZUGTUUVHOIQS-WKILWMFISA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Agonist activity at rat GPR119 by HTRF cAMP assay
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 441.55, ALogP 2.6, HBA 8, HBD 0, PSA 107.92, QED 0.66
Compound (SMILES): C[C@@H](OC(=O)N1CCC(O[C@H]2CC[C@H](Oc3cnc(S(C)(=O)=O)cn3)CC2)CC1)C(F)(F)F
InChIKey: CRMDMXFYUNDUFA-RBSFLKMASA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Agonist activity at rat GPR119 by HTRF cAMP assay
Measurement: EC50 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 495.52, ALogP 3.14, HBA 8, HBD 0, PSA 107.92, QED 0.59
Compound (SMILES): C[C@H](OC(=O)N1CCC(O[C@H]2CC[C@H](Oc3cnc(S(C)(=O)=O)cn3)CC2)CC1)C(F)(F)F
InChIKey: CRMDMXFYUNDUFA-KKUMJFAQSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Agonist activity at rat GPR119 by HTRF cAMP assay
Measurement: EC50 = 49.9 nM (pChEMBL 7.300000190734863)
Descriptors: MW 495.52, ALogP 3.14, HBA 8, HBD 0, PSA 107.92, QED 0.59
Compound (SMILES): CS(=O)(=O)c1cnc(O[C@H]2CC[C@H](OC3CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)CC2)cn1
InChIKey: UELPEIDTYUYPHA-JOCQHMNTSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Agonist activity at rat GPR119 by HTRF cAMP assay
Measurement: EC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 549.49, ALogP 3.68, HBA 8, HBD 0, PSA 107.92, QED 0.49
Compound (SMILES): CCC(F)(F)C(=O)N1CCC(O[C@H]2CC[C@H](Oc3cnc(S(C)(=O)=O)cn3)CC2)CC1
InChIKey: RRZKJFUOXRQZDN-SHTZXODSSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Agonist activity at rat GPR119 by HTRF cAMP assay
Measurement: EC50 = 66.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 461.53, ALogP 2.62, HBA 7, HBD 0, PSA 98.69, QED 0.62
Compound (SMILES): CC(C)c1noc(CN2CCC(O[C@H]3CC[C@H](Oc4cnc(S(C)(=O)=O)cn4)CC3)CC2)n1
InChIKey: ABMCSARJAUPWAN-QAQDUYKDSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Agonist activity at rat GPR119 by HTRF cAMP assay
Measurement: EC50 = 97.9 nM (pChEMBL 7.010000228881836)
Descriptors: MW 479.6, ALogP 2.76, HBA 10, HBD 0, PSA 120.54, QED 0.56
Compound (SMILES): CC(C)c1nc(CN2CCC(O[C@H]3CC[C@H](Oc4cnc(S(C)(=O)=O)cn4)CC3)CC2)no1
InChIKey: AGOVITAGWJLCPM-QAQDUYKDSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Agonist activity at rat GPR119 by HTRF cAMP assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 479.6, ALogP 2.76, HBA 10, HBD 0, PSA 120.54, QED 0.56
Compound (SMILES): CC(F)Cc1noc(CN2CCC(O[C@H]3CC[C@H](Oc4cnc(S(C)(=O)=O)cn4)CC3)CC2)n1
InChIKey: CHMDBLHAMULVBN-ATBAIXNZSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Agonist activity at rat GPR119 by HTRF cAMP assay
Measurement: EC50 = 64.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 497.59, ALogP 2.53, HBA 10, HBD 0, PSA 120.54, QED 0.51
Compound (SMILES): CC(F)Cc1nc(CN2CCC(O[C@H]3CC[C@H](Oc4cnc(S(C)(=O)=O)cn4)CC3)CC2)no1
InChIKey: JVJYJGVCNIQKSX-ATBAIXNZSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Agonist activity at rat GPR119 by HTRF cAMP assay
Measurement: EC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 497.59, ALogP 2.53, HBA 10, HBD 0, PSA 120.54, QED 0.51
Compound (SMILES): O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3ccccc23)cc1
InChIKey: DANLZOIRUUHIIX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inverse agonist activity at 2-chloro-5-nitro-N-(2-(trifluoromethyl)phenyl)benzamide-ligated recombinant human N-terminal His6-tagged RORgammat ligand binding domain (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in coactivator, N-terminal biotinylated SRC-1 box2 peptide recruitment in presence of 2-chloro-5-nitro-N-(2-(trifluoromethyl)phenyl)benzamide incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 444.8, ALogP 5.76, HBA 4, HBD 1, PSA 72.19, QED 0.44
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C(F)(F)F)n3ccccc23)cc1
InChIKey: RUEKRLSPXAQNCP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-fused human RORc expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 444.8, ALogP 5.6, HBA 4, HBD 1, PSA 71.67, QED 0.42
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C(F)(F)F)n3ccccc23)cc1O
InChIKey: UAAUZNSONHHQQI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-fused human RORc expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 460.8, ALogP 5.31, HBA 5, HBD 2, PSA 91.9, QED 0.4
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C(F)(F)F)n3ccccc23)c(F)c1
InChIKey: LTTBADSZQZHNMO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-fused human RORc expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 462.79, ALogP 5.74, HBA 4, HBD 1, PSA 71.67, QED 0.31
Compound (SMILES): O=C(c1c(Cl)cccc1C(F)(F)F)c1nc(N2CC[C@H](C(=O)O)[C@@H](O)C2)c2ccccn12
InChIKey: PSVGIMRVVSJLCX-NHYWBVRUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Nuclear receptor ROR-gamma: ssays were carried out in 16-μL reaction volumes in black 384 Plus F Proxiplates (Perkin-Elmer 6008269). All assay components except test ligand were mixed in coregulator buffer D (Invitrogen PV4420) containing 5 mM DTT and added to the plate at twice their final concentrations in a volume of 8 μL. Test ligands at 2× the final concentration were then added to the wells in 8 μL of coregulator buffer D containing 5 mM DTT and 4% DMSO. Final incubations contained 1× coregulator buffer D, 5 mM DTT, test ligand, 2% DMSO, 50 nM biotinyl-CPSSHSSLTERKHKILHRLLQEGSPS (American Peptide Company; Vista, Calif.), 2 nM Europium anti-GST (Cisbio 61GSTKLB), 12.5 nM streptavidin-D2 (Cisbio 610SADAB), 50 mM KF, and 10 nM of bacterially-expressed human RORc ligand binding domain protein containing an N-terminal 6×His-GST-tag and residues 262-507 of Accession NP_005051. Ten test ligand concentrations were tested in duplicate. After the reaction plates were incubated for 3 h in the dark at room temperature (22-23° C.), the plate was read on an EnVision plate reader (PerkinElmer) following the Europium/D2 HTRF protocol (ex 320, em 615 and 665, 100 μs lag time, 100 flashes, 500 μs window). The time-resolved FRET signal at 665 nm was divided by that at 615 nm to generate the signal ratio of each well. The signal ratio of wells containing RORc and peptide but no test ligand were averaged and set to 0% Effect while the signal ratios of the blank wells containing coactivator peptide but no RORc were averaged and set to −100% Effect. RORc exhibits a basal (constitutive) signal in this assay and test ligands can increase or decrease the signal ratio relative to this basal signal level.
Measurement: EC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 467.83, ALogP 3.51, HBA 6, HBD 2, PSA 95.14, QED 0.57
Compound (SMILES): Cc1cnc(C(=O)N[C@@H](Cc2nc(I)n(Cc3ccccc3)c2I)C(=O)N2CCC[C@H]2C(N)=O)cn1
InChIKey: MGMBZWXSOMMHMC-HKUYNNGSSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as induction of changes in intracellular Ca2+ level by FLIPR method
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 713.32, ALogP 2.06, HBA 7, HBD 2, PSA 136.1, QED 0.34
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1nc(I)n(Cc2ccccc2)c1I)NC(=O)c1cnccn1
InChIKey: CCRWOBIVNBYGCX-WMZOPIPTSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as induction of changes in intracellular Ca2+ level by FLIPR method
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 699.29, ALogP 1.75, HBA 7, HBD 2, PSA 136.1, QED 0.34
Compound (SMILES): CCCc1nc(C[C@H](NC(=O)c2cnccn2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: UMCNKHFFWCXFKE-ZFWWWQNUSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as induction of changes in intracellular Ca2+ level by FLIPR method
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 399.46, ALogP -0.03, HBA 6, HBD 3, PSA 146.96, QED 0.57
Compound (SMILES): CCCc1nc(C[C@H](NC(=O)c2cnc(C)cn2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: NPLIIIBZQXQGPW-HOCLYGCPSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as induction of changes in intracellular Ca2+ level by FLIPR method
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 413.48, ALogP 0.28, HBA 6, HBD 3, PSA 146.96, QED 0.57
Compound (SMILES): CCCc1nc(C[C@H](NC(=O)c2nccnc2N)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: IHIPMQCYKZIRFV-STQMWFEESA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as induction of changes in intracellular Ca2+ level by FLIPR method
Measurement: EC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 414.47, ALogP -0.45, HBA 7, HBD 4, PSA 172.98, QED 0.45
Compound (SMILES): CCCc1nc(C[C@H](NC(=O)[C@H]2CCCCN2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: YXHCUIOHWCJISX-PMPSAXMXSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as induction of changes in intracellular Ca2+ level by FLIPR method
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 404.52, ALogP 0.01, HBA 5, HBD 4, PSA 133.21, QED 0.48
Compound (SMILES): CC(C)c1nc(C[C@H](NC(=O)[C@H]2CCCCN2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: YQPFCFVQSVRXQH-PMPSAXMXSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as induction of changes in intracellular Ca2+ level by FLIPR method
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 404.52, ALogP 0.18, HBA 5, HBD 4, PSA 133.21, QED 0.51
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1nc[nH]c1Cl)NC(=O)c1cnccn1
InChIKey: SFRZOLVQYBDMAO-JQWIXIFHSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Displacement of [3H]-1-MeHis-TRH from mouse TRH-R1 expressed in HEK293 cells incubated up to 4 hrs by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.82, ALogP -0.33, HBA 6, HBD 3, PSA 146.96, QED 0.61
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1nc[nH]c1Br)NC(=O)c1cnccn1
InChIKey: RQSDXZRJCGCOEC-JQWIXIFHSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Displacement of [3H]-1-MeHis-TRH from mouse TRH-R1 expressed in HEK293 cells incubated up to 4 hrs by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 436.27, ALogP -0.22, HBA 6, HBD 3, PSA 146.96, QED 0.57
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1nc(Br)[nH]c1Br)NC(=O)c1cnccn1
InChIKey: WUXGWDHCJMETBU-ONGXEEELSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Displacement of [3H]-1-MeHis-TRH from mouse TRH-R1 expressed in HEK293 cells incubated up to 4 hrs by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 515.17, ALogP 0.54, HBA 6, HBD 3, PSA 146.96, QED 0.51
Compound (SMILES): Cc1cnc(C(=O)N[C@@H](Cc2nc(Br)[nH]c2Br)C(=O)N2CCC[C@H]2C(N)=O)cn1
InChIKey: ZWYVFBBBUUPCJC-JQWIXIFHSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Displacement of [3H]-1-MeHis-TRH from mouse TRH-R1 expressed in HEK293 cells incubated up to 4 hrs by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 529.19, ALogP 0.85, HBA 6, HBD 3, PSA 146.96, QED 0.51
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1ccccc1F
InChIKey: YWYLKYFZOMUTBF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha-7 nicotinic acetylcholine receptor expressed in Xenopus oocytes assessed as inhibition of acetylcholine-induced currents preincubated for 10 mins followed by nicotine induction by two-electrode voltage-clamp electrophysiology assay
Measurement: IC50 = 8070 nM (pChEMBL 5.090000152587891)
Descriptors: MW 248.3, ALogP 1.65, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CCOc1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: VNQBKUWYQVWGPY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 271.35, ALogP 3.34, HBA 5, HBD 1, PSA 61.03, QED 0.79
Compound (SMILES): CCSc1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: PPECOBBFKIXTSR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 287.41, ALogP 4.05, HBA 5, HBD 1, PSA 51.8, QED 0.74
Compound (SMILES): COCc1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: PGBDHJBYFJSWIV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 271.35, ALogP 3.09, HBA 5, HBD 1, PSA 61.03, QED 0.79
Compound (SMILES): CNCc1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: MAJXOMCAFMAALO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 270.36, ALogP 2.66, HBA 5, HBD 2, PSA 63.83, QED 0.77
Compound (SMILES): CC(C)Oc1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: ZKYMSGAMJJDBDF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 285.37, ALogP 3.73, HBA 5, HBD 1, PSA 61.03, QED 0.8
Compound (SMILES): CCNc1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: IPLZEFLYSZCVED-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 270.36, ALogP 3.37, HBA 5, HBD 2, PSA 63.83, QED 0.77
Compound (SMILES): CCN(C)c1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: YTVZGJPVCLOEMO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 284.39, ALogP 3.4, HBA 5, HBD 1, PSA 55.04, QED 0.8
Compound (SMILES): Nc1nc2ccc(-c3ccc(CO)nc3)cc2s1
InChIKey: GWFZHFIPPSSVCT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 257.32, ALogP 2.43, HBA 5, HBD 2, PSA 72.03, QED 0.74
Compound (SMILES): Cc1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: JUOONRVZCOKLQK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 241.32, ALogP 3.25, HBA 4, HBD 1, PSA 51.8, QED 0.71
Compound (SMILES): Nc1nc2ccc(-c3ccc(C(F)(F)F)nc3)cc2s1
InChIKey: BSYWDYTZASYESB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 295.29, ALogP 3.96, HBA 4, HBD 1, PSA 51.8, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: HGFZYBDLZYGJML-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.38, ALogP 2.34, HBA 6, HBD 1, PSA 85.94, QED 0.79
Compound (SMILES): Nc1nc2ccc(-c3ccc(OCCO)nc3)cc2s1
InChIKey: VFAOZGIUZWPHKS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 287.34, ALogP 2.31, HBA 6, HBD 2, PSA 81.26, QED 0.77
Compound (SMILES): COCCOc1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: VWBMWDWXMHMJPH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 301.37, ALogP 2.97, HBA 6, HBD 1, PSA 70.26, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: HLYCMIUSQBLQAY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 284.34, ALogP 2.3, HBA 5, HBD 2, PSA 80.9, QED 0.76
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: JXJQQOUYDZRLSN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.37, ALogP 2.64, HBA 5, HBD 1, PSA 72.11, QED 0.79
Compound (SMILES): CC(C)Oc1cncc(-c2ccc3nc(N)sc3c2)c1
InChIKey: ZYCQTLJPCIVXNL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 285.37, ALogP 3.73, HBA 5, HBD 1, PSA 61.03, QED 0.8
Compound (SMILES): CS(=O)(=O)c1cncc(-c2ccc3nc(N)sc3c2)c1
InChIKey: KCZKGYFLHBVLMU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 305.38, ALogP 2.34, HBA 6, HBD 1, PSA 85.94, QED 0.79
Compound (SMILES): Nc1nc2ccc(-c3ccccn3)cc2s1
InChIKey: DLMCPAQNJAIGGJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 227.29, ALogP 2.94, HBA 4, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): Nc1nc2ccc(-c3cccnc3)cc2s1
InChIKey: BRDAGPLDPWQHJA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 227.29, ALogP 2.94, HBA 4, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): Nc1nc2ccc(-c3ncccn3)cc2s1
InChIKey: DFKPIVAUDFTCGU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 228.28, ALogP 2.34, HBA 5, HBD 1, PSA 64.69, QED 0.69
Compound (SMILES): COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(Cc3ccccc3)cc21
InChIKey: XOZJVPQFZSCGTE-WIYYLYMNSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at cIAP1-BIR3 domain (unknown origin) assessed as inhibition of interaction with SMAC by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 422.57, ALogP 2.61, HBA 5, HBD 1, PSA 57.7, QED 0.78
Compound (SMILES): Cc1ccc2c(c1)N(C(=O)CN1CCN[C@H](C)C1)CC2
InChIKey: OHNGWVZUUYBPTF-CYBMUJFWSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: In vitro Competitive Displacement Binding Assays : Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domains of clAP-1 , clAP-2 and XIAP were incubated with test compounds or SMAC based peptides and their respective peptide probes (Peptide Protein Research) in assay buffer (50mM Hepes pH 7.5, 0.025% Tween-20, 0.01 % BSA, and 1 mM DTT). Positive controls consisted of BIR3 proteins and tracer (no inhibition) and negative controls contained tracer only (100% inhibition). The samples were incubated at room temperature for 1 hr (XIAP and clAP-2) or 3hrs (clAP-1 ) prior to being read in the BMG Pherastar in Fluorescence Polarization mode (FP 485nm, 520nm, 520nm).
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 273.38, ALogP 1.18, HBA 3, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): CC(C)c1ccc2c(c1)N(C(=O)CN1CCN[C@H](C)C1)CC2
InChIKey: RTMLXSAEKOYYRI-CQSZACIVSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: In vitro Competitive Displacement Binding Assays : Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domains of clAP-1 , clAP-2 and XIAP were incubated with test compounds or SMAC based peptides and their respective peptide probes (Peptide Protein Research) in assay buffer (50mM Hepes pH 7.5, 0.025% Tween-20, 0.01 % BSA, and 1 mM DTT). Positive controls consisted of BIR3 proteins and tracer (no inhibition) and negative controls contained tracer only (100% inhibition). The samples were incubated at room temperature for 1 hr (XIAP and clAP-2) or 3hrs (clAP-1 ) prior to being read in the BMG Pherastar in Fluorescence Polarization mode (FP 485nm, 520nm, 520nm).
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 301.43, ALogP 1.99, HBA 3, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CCc3ccc(Br)cc32)CCN1
InChIKey: NRALMRJMHWZEOC-LLVKDONJSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: In vitro Competitive Displacement Binding Assays : Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domains of clAP-1 , clAP-2 and XIAP were incubated with test compounds or SMAC based peptides and their respective peptide probes (Peptide Protein Research) in assay buffer (50mM Hepes pH 7.5, 0.025% Tween-20, 0.01 % BSA, and 1 mM DTT). Positive controls consisted of BIR3 proteins and tracer (no inhibition) and negative controls contained tracer only (100% inhibition). The samples were incubated at room temperature for 1 hr (XIAP and clAP-2) or 3hrs (clAP-1 ) prior to being read in the BMG Pherastar in Fluorescence Polarization mode (FP 485nm, 520nm, 520nm).
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.25, ALogP 1.63, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CCc3cnc(Cl)cc32)CCN1
InChIKey: UIUNSWTUDREESN-SNVBAGLBSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: In vitro Competitive Displacement Binding Assays : Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domains of clAP-1 , clAP-2 and XIAP were incubated with test compounds or SMAC based peptides and their respective peptide probes (Peptide Protein Research) in assay buffer (50mM Hepes pH 7.5, 0.025% Tween-20, 0.01 % BSA, and 1 mM DTT). Positive controls consisted of BIR3 proteins and tracer (no inhibition) and negative controls contained tracer only (100% inhibition). The samples were incubated at room temperature for 1 hr (XIAP and clAP-2) or 3hrs (clAP-1 ) prior to being read in the BMG Pherastar in Fluorescence Polarization mode (FP 485nm, 520nm, 520nm).
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 294.79, ALogP 0.92, HBA 4, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: GGYWLZFXFKFWKL-FMUFIDHTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC4 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1074.26
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: KZXNIFOXWZLCOK-OPVYWQCUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1088.28
Compound (SMILES): Nc1nc2ccc(-c3cnccn3)cc2s1
InChIKey: OYNCMQBUPXURTR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 228.28, ALogP 2.34, HBA 5, HBD 1, PSA 64.69, QED 0.69
Compound (SMILES): Nc1nc2ccc(-c3ccc(=O)[nH]c3)cc2s1
InChIKey: FKFGSDFLLRMKIC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 243.29, ALogP 2.23, HBA 4, HBD 2, PSA 71.77, QED 0.69
Compound (SMILES): Nc1nc2ccc(-c3cc[nH]c(=O)c3)cc2s1
InChIKey: YUTIPCGWKBPNFQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 243.29, ALogP 2.23, HBA 4, HBD 2, PSA 71.77, QED 0.69
Compound (SMILES): Cn1ccc(-c2ccc3nc(N)sc3c2)n1
InChIKey: AYXWTURMWZSPDY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 230.3, ALogP 2.28, HBA 5, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): Cn1nccc1-c1ccc2nc(N)sc2c1
InChIKey: XLHCOGAJPJDPML-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 230.3, ALogP 2.28, HBA 5, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): Cn1cc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: RPSUOVPWIGAZEJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 230.3, ALogP 2.28, HBA 5, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): CCn1cc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: GKWIVBBLOPTVHS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 244.32, ALogP 2.76, HBA 5, HBD 1, PSA 56.73, QED 0.75
Compound (SMILES): CCCn1cc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: RLGMWPYMTNPSRN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 258.35, ALogP 3.15, HBA 5, HBD 1, PSA 56.73, QED 0.78
Compound (SMILES): CC(C)n1cc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: SUHSEZWRGIEYSZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 258.35, ALogP 3.32, HBA 5, HBD 1, PSA 56.73, QED 0.77
Compound (SMILES): Nc1nc2ccc(-c3cnn(C4CC4)c3)cc2s1
InChIKey: LQRDKLHMFKXYHC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 256.33, ALogP 3.08, HBA 5, HBD 1, PSA 56.73, QED 0.77
Compound (SMILES): Nc1nc2ccc(-c3cnn(CC4CC4)c3)cc2s1
InChIKey: SRNMYAZHFYKZCA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.36, ALogP 3.15, HBA 5, HBD 1, PSA 56.73, QED 0.8
Compound (SMILES): Nc1nc2ccc(-c3cnn(Cc4ccccc4)c3)cc2s1
InChIKey: BYTQGWNNPKNUGP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 306.39, ALogP 3.79, HBA 5, HBD 1, PSA 56.73, QED 0.63
Compound (SMILES): Cn1ccc(-c2ccc3nc(N)sc3c2)cc1=O
InChIKey: GKHVKQHALKASHA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 257.32, ALogP 2.24, HBA 5, HBD 1, PSA 60.91, QED 0.73
Compound (SMILES): CCn1ccc(-c2ccc3nc(N)sc3c2)cc1=O
InChIKey: QIVYBELVULYGBM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 271.35, ALogP 2.73, HBA 5, HBD 1, PSA 60.91, QED 0.78
Compound (SMILES): Nc1nc2ccc(-c3ccn(CC4CC4)c(=O)c3)cc2s1
InChIKey: RWQUSQUPWBEBAN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 297.38, ALogP 3.12, HBA 5, HBD 1, PSA 60.91, QED 0.81
Compound (SMILES): COCCOn1ccc(-c2ccc3nc(N)sc3c2)cc1=O
InChIKey: NGFSDGZRDDWBJG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.37, ALogP 1.78, HBA 7, HBD 1, PSA 79.37, QED 0.73
Compound (SMILES): O=c1cc(-c2ccc3nc(NCC4CCOCC4)sc3c2)ccn1CC1CC1
InChIKey: FEUPFWSRAMSZRO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 395.53, ALogP 4.37, HBA 6, HBD 1, PSA 56.15, QED 0.67
Compound (SMILES): C[C@@H](Nc1nc2ccc(-c3ccn(CC4CC4)c(=O)c3)cc2s1)C1CCOCC1
InChIKey: WTFBXXYMHMHBJI-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 409.56, ALogP 4.76, HBA 6, HBD 1, PSA 56.15, QED 0.64
Compound (SMILES): C[C@H](Nc1nc2ccc(-c3ccn(CC4CC4)c(=O)c3)cc2s1)C1CCOCC1
InChIKey: WTFBXXYMHMHBJI-HNNXBMFYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of PIP5K1C (unknown origin) using D-myo-phosphatidylinositol 4-phosphate substrate and ATP by ADP-Glo kinase Assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.56, ALogP 4.76, HBA 6, HBD 1, PSA 56.15, QED 0.64
Compound (SMILES): O=c1cc(-c2ccc3nc(NCC4CCS(=O)(=O)CC4)sc3c2)ccn1CC1CC1
InChIKey: WYCWXWHOPSRYNV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 443.59, ALogP 3.77, HBA 7, HBD 1, PSA 81.06, QED 0.63
Compound (SMILES): O=c1cc(-c2ccc3nc(NC[C@H]4CC[C@H](C(=O)O)CC4)sc3c2)ccn1CC1CC1
InChIKey: LCUPEZBPGVQFLN-JCNLHEQBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 437.57, ALogP 4.84, HBA 6, HBD 2, PSA 84.22, QED 0.55
Compound (SMILES): Cl.O=C(O)c1ccc(CNC(=O)[C@H]2CCCCN2CCOc2ccccc2)cc1
InChIKey: FWCSGECKXVYLNG-VEIFNGETSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]-PGE2 from recombinant human EP4 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 382.46, ALogP 2.93, HBA 4, HBD 2, PSA 78.87, QED 0.73
Compound (SMILES): CC[C@H](NC(=O)[C@H]1CCCCN1CCOc1ccccc1)c1ccc(C(=O)O)cc1.Cl
InChIKey: FMPFCOAFSRWRFJ-UMIAIAFLSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]-PGE2 from recombinant human EP4 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 410.51, ALogP 3.89, HBA 4, HBD 2, PSA 78.87, QED 0.66
Compound (SMILES): Cl.O=C(O)c1ccc(C2(NC(=O)[C@H]3CCCCN3CCOc3ccccc3)CC2)cc1
InChIKey: JSDMRLAQHCAIJJ-ZMBIFBSDSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]-PGE2 from recombinant human EP4 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: IC50 = 77.8 nM (pChEMBL 7.110000133514404)
Descriptors: MW 408.5, ALogP 3.42, HBA 4, HBD 2, PSA 78.87, QED 0.7
Compound (SMILES): O=C(NCCc1ccc(CN2CCCC2)cc1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: HAKKERAGHOXDDR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5HT2A receptor (unknown origin)
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 418.97, ALogP 5.58, HBA 2, HBD 1, PSA 32.34, QED 0.54
Compound (SMILES): CC(=O)N1CCN(Cc2ccc(CCNC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2)CC1
InChIKey: ZGQSHOMCFXQQCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5HT2A receptor (unknown origin)
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 476.02, ALogP 4.64, HBA 3, HBD 1, PSA 52.65, QED 0.54
Compound (SMILES): CC(=O)NC1CCN(Cc2ccc(CCNC(=O)c3ccc(-c4ccc(F)cc4)cc3)cc2)CC1
InChIKey: MNKSLZNPCRRMKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5HT2A receptor (unknown origin)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 473.59, ALogP 4.57, HBA 3, HBD 2, PSA 61.44, QED 0.5
Compound (SMILES): CC(=O)NC1CCN(Cc2ccc(CCN(C)C(=O)c3ccc(-c4ccc(F)cc4)cc3)cc2)CC1
InChIKey: MGORRVRDTUOGIX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5HT2A receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.62, ALogP 4.91, HBA 3, HBD 1, PSA 52.65, QED 0.49
Compound (SMILES): CC(=O)CNC1CCN(Cc2ccc(CCNC(=O)c3ccc(-c4ccc(F)cc4)cc3)cc2)CC1
InChIKey: ARFXECJNWZZFLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5HT2A receptor (unknown origin)
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 487.62, ALogP 4.61, HBA 4, HBD 2, PSA 61.44, QED 0.44
Compound (SMILES): CCNC(=O)N(C)Cc1ccc(CCNC(=O)c2ccc(-c3ccc(Cl)cc3)cc2F)cc1
InChIKey: GBMCACAKPAOTOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5HT2A receptor (unknown origin)
Measurement: IC50 = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 467.97, ALogP 5.28, HBA 2, HBD 2, PSA 61.44, QED 0.47
Compound (SMILES): Clc1ccc(-c2ccc(C#Cc3ccc(OCCN4CCCC4)cc3)nc2)cc1
InChIKey: XKNDXALUSFQZAX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of muscarinic M1 receptor (unknown origin)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 402.93, ALogP 5.28, HBA 3, HBD 0, PSA 25.36, QED 0.54
Compound (SMILES): CC1CCN(CCOc2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc2)CC1
InChIKey: UWQLUXHEVKAZSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5HT2A receptor (unknown origin)
Measurement: IC50 = 1354 nM (pChEMBL 5.869999885559082)
Descriptors: MW 430.98, ALogP 5.91, HBA 3, HBD 0, PSA 25.36, QED 0.47