lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C1CCCN1S(=O)(=O)c1ccccc1
InChIKey: JUSWZYFYLXTMLJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 255.29, ALogP 0.92, HBA 3, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2C
InChIKey: VNPYFCSEKVNGCJ-NVMNQCDNSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 351.36, ALogP 3.52, HBA 6, HBD 2, PSA 80.92, QED 0.69
Compound (SMILES): Cn1c(-c2ccccc2)c(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2ccccc21
InChIKey: CDRBGHJNUBPWFB-BKUYFWCQSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 383.4, ALogP 4.87, HBA 5, HBD 2, PSA 71.69, QED 0.48
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)cn2CCN1CCN(CCCO)CC1
InChIKey: LKJWRWGSGQGEJA-MXAYSNPKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 493.56, ALogP 2.68, HBA 9, HBD 3, PSA 107.63, QED 0.41
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2CCN(C)C
InChIKey: VKRBDQQFCUECCR-MTJSOVHGSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 408.45, ALogP 3.55, HBA 7, HBD 2, PSA 84.16, QED 0.63
Compound (SMILES): CC1C(=O)N(Cc2ccc(Cl)cc2Cl)c2c(/C=C/C(=O)NS(=O)(=O)c3cccs3)cccc21
InChIKey: GNMUUZLIIOWGJN-CSKARUKUSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 521.45, ALogP 5.22, HBA 5, HBD 1, PSA 83.55, QED 0.45
Compound (SMILES): CC1C(=O)N(Cc2ccc(Cl)cc2Cl)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cccc21
InChIKey: WRTGGZZGVVKHGT-SOFGYWHQSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 590.34, ALogP 6.53, HBA 5, HBD 1, PSA 83.55, QED 0.33
Compound (SMILES): CC1C(=O)N(Cc2ccc(Cl)cc2Cl)c2c(/C=C/C(=O)NS(=O)(=O)c3ccc(F)c(F)c3)cccc21
InChIKey: KFXHQWRXIHSFQV-UXBLZVDNSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 551.4, ALogP 5.44, HBA 4, HBD 1, PSA 83.55, QED 0.41
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C21OCCO1)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: LOHPTCODRFISJW-ZHACJKMWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 615.52, ALogP 5.47, HBA 7, HBD 1, PSA 102.01, QED 0.29
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C2=O)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: MIJAHTQGYKTVHG-FNORWQNLSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 590.29, ALogP 5.61, HBA 6, HBD 1, PSA 100.62, QED 0.3
Compound (SMILES): COc1ccc2c3c(n(CC=C(C)C)c2c1)[C@H](C=C(C)C)N1C[C@@H]2CCCN2C[C@@]1(O)[C@H]3O
InChIKey: WKDABLWSPHOACG-DKNHICIASA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei brucei recombinant rhodesain after 5 mins by spectrofluorimetry
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 451.61, ALogP 4.14, HBA 6, HBD 2, PSA 61.1, QED 0.68
Compound (SMILES): OC(c1cccnc1)(c1cccnc1)C(c1ccccc1)N1CCNCC1
InChIKey: DDCLWOGSNNHDJS-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in CHO cells by whole cell patch clamp assay
Measurement: IC50 = 7935 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.46, ALogP 2.36, HBA 5, HBD 2, PSA 61.28, QED 0.73
Compound (SMILES): OC(c1cccnc1)(c1cccnc1)C(c1ccccc1)N1CCCCC1
InChIKey: VFOJZCCGUHQKDE-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in CHO cells by whole cell patch clamp assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 359.47, ALogP 3.94, HBA 4, HBD 1, PSA 49.25, QED 0.75
Compound (SMILES): OC(c1cccnc1)(c1cccnc1)C(c1ccccc1)N1CCCC1
InChIKey: KVQINTYARDHBBP-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in CHO cells by whole cell patch clamp assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 345.45, ALogP 3.55, HBA 4, HBD 1, PSA 49.25, QED 0.77
Compound (SMILES): FC(F)(F)c1ccc(Nc2ncnc3nc(-c4ncccc4C(F)(F)F)ccc23)cc1
InChIKey: MFGQIYLGXALDMI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsazepine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 435.33, ALogP 5.87, HBA 5, HBD 1, PSA 63.59, QED 0.41
Compound (SMILES): FC(F)(F)c1ccc(Nc2ncnc3nc(-c4ncccc4C(F)(F)F)cnc23)cc1
InChIKey: FMUUOSKGOPDNLL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsazepine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 436.32, ALogP 5.26, HBA 6, HBD 1, PSA 76.48, QED 0.44
Compound (SMILES): FC(F)(F)c1ccc(Nc2ncnc3nc(-c4ncccc4C(F)(F)F)ncc23)cc1
InChIKey: RMZAABQIOLQGNU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsazepine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 436.32, ALogP 5.26, HBA 6, HBD 1, PSA 76.48, QED 0.44
Compound (SMILES): FC(F)(F)c1ccc(Nc2ccnc3cc(-c4ncccc4C(F)(F)F)ccc23)nc1
InChIKey: ZZFNGMUTCXRSSB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsazepine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 434.34, ALogP 6.47, HBA 4, HBD 1, PSA 50.7, QED 0.38
Compound (SMILES): Cc1ccc(Nc2cc(Cl)nc(SC(C(=O)O)c3cccc4ccccc34)n2)cc1C
InChIKey: UEQNACZGOCKYJM-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 expressed in LPS-stimulated human A549 cells mitochondrial fraction assessed as conversion of PGH2 to PGE2
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 449.96, ALogP 6.56, HBA 5, HBD 2, PSA 75.11, QED 0.2
Compound (SMILES): CC(C)N1C[C@@H](C(=O)N2C[C@@H](C)[C@](O)(c3ccc(F)cc3F)[C@@H](C)C2)[C@H](c2ccc(F)cc2F)C1
InChIKey: MORUGIDJKBNFMS-HCRBLMMWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 492.56, ALogP 4.67, HBA 3, HBD 1, PSA 43.78, QED 0.63
Compound (SMILES): CN(C)Cc1c[nH]c2c(N3CCOCC3)nc(-c3cccc(CO)c3)nc12
InChIKey: VXQJPJHEAPEQTG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 367.45, ALogP 2.02, HBA 6, HBD 2, PSA 77.51, QED 0.72
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3[nH]cc(CN4CCCC4)c3n2)c1
InChIKey: IVRHPVWEBIOJTP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 393.49, ALogP 2.55, HBA 6, HBD 2, PSA 77.51, QED 0.69
Compound (SMILES): Cn1ccc2nc(-c3cccc(CO)c3)nc(N3CCOCC3)c21
InChIKey: BGMKQZPGFKHBEC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 1996 nM (pChEMBL 5.699999809265137)
Descriptors: MW 324.38, ALogP 1.96, HBA 6, HBD 1, PSA 63.41, QED 0.8
Compound (SMILES): Cn1cc(CN2CCCC2)c2nc(-c3cccc(CO)c3)nc(N3CCOCC3)c21
InChIKey: ONUKOAFJMMCPRR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 4207 nM (pChEMBL 5.380000114440918)
Descriptors: MW 407.52, ALogP 2.56, HBA 7, HBD 1, PSA 66.65, QED 0.7
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3[nH]cc(C4CCNCC4)c3n2)c1
InChIKey: AXBOUXRBOUYXCZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 379.46, ALogP 2.63, HBA 6, HBD 3, PSA 86.3, QED 0.65
Compound (SMILES): CCn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: CZVVMRNEBRFYTL-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of human recombinant aurora B/INCENP complex after 120 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 422.49, ALogP 5.76, HBA 4, HBD 3, PSA 87.63, QED 0.34
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIKey: QTBWCSQGBMPECM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Single-Cycle Kinetic parameter establishment of 8 compounds to gain n=3
Measurement: Kd = 11.82 nM (pChEMBL 7.929999828338623)
Descriptors: MW 507.64, ALogP 5.94, HBA 5, HBD 2, PSA 82.08, QED 0.29
Compound (SMILES): c1cc(-c2cn[nH]c2)c2cc[nH]c2n1
InChIKey: FATFDRYYCYZBQB-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9ULW0
Assay: Inhibition of human recombinant aurora A/TPX2 complex after 120 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 184.2, ALogP 1.95, HBA 2, HBD 2, PSA 57.36, QED 0.61
Compound (SMILES): Cn1cc(-c2ccnc3[nH]ccc23)cn1
InChIKey: IMQVBCRZLIQNPG-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9ULW0
Assay: Inhibition of human recombinant aurora A/TPX2 complex after 120 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 982 nM (pChEMBL 6.010000228881836)
Descriptors: MW 198.23, ALogP 1.96, HBA 3, HBD 1, PSA 46.5, QED 0.65
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2CCN1CCOCC1
InChIKey: NWKUBQMZZLURDS-UCQKPKSFSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 450.49, ALogP 3.32, HBA 8, HBD 2, PSA 93.39, QED 0.58
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2CCN1CCN(C)CC1
InChIKey: UOLWAWYOIVYEAT-IWIPYMOSSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 463.53, ALogP 3.23, HBA 8, HBD 2, PSA 87.4, QED 0.56
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2CCN1CCN(CCCO)CC1
InChIKey: OSMLKVXABIPDHD-ONUIUJJFSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 507.59, ALogP 2.99, HBA 9, HBD 3, PSA 107.63, QED 0.4
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)cn2CCCN(C)C
InChIKey: PDXVQHBVPYDVOW-NKVSQWTQSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 2125 nM (pChEMBL 5.670000076293945)
Descriptors: MW 408.45, ALogP 3.63, HBA 7, HBD 2, PSA 84.16, QED 0.61
Compound (SMILES): CC1C(=O)N(Cc2ccc(Cl)cc2Cl)c2c(/C=C/C(=O)NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cccc21
InChIKey: YVXKHYTZGSDYFM-UXBLZVDNSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 584.31, ALogP 6.47, HBA 4, HBD 1, PSA 83.55, QED 0.34
Compound (SMILES): CC1C(=O)N(Cc2ccc(Cl)cc2Cl)c2c(/C=C/C(=O)NS(=O)(=O)c3cccc(Cl)c3)cccc21
InChIKey: RJHMXYMCSIQMML-PKNBQFBNSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 549.86, ALogP 5.82, HBA 4, HBD 1, PSA 83.55, QED 0.39
Compound (SMILES): CC1C(=O)N(Cc2ccc(Cl)cc2Cl)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(F)c(F)cc3F)cccc21
InChIKey: LOXTXYPNYNYQRX-SOFGYWHQSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 569.39, ALogP 5.58, HBA 4, HBD 1, PSA 83.55, QED 0.31
Compound (SMILES): CC1C(=O)N(Cc2ccc3ccccc3c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cccs3)cccc21
InChIKey: FRTOLCKMUDEYIX-BUHFOSPRSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 502.62, ALogP 5.07, HBA 5, HBD 1, PSA 83.55, QED 0.37
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2=O)NS(=O)(=O)c1cccs1
InChIKey: QIJXURVARCDFAT-OUKQBFOZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 502.57, ALogP 4.15, HBA 6, HBD 1, PSA 100.62, QED 0.32
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2=O)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: HZZCRINGTHCFSR-ZHACJKMWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 571.46, ALogP 5.46, HBA 6, HBD 1, PSA 100.62, QED 0.24
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2=O)NS(=O)(=O)c1ccc(F)cc1
InChIKey: DLVKVJKYUMOUBT-XNTDXEJSSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 514.53, ALogP 4.23, HBA 5, HBD 1, PSA 100.62, QED 0.31
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2=O)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: GOEFYRYOHBADTM-JLHYYAGUSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 565.43, ALogP 5.39, HBA 5, HBD 1, PSA 100.62, QED 0.25
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(C(=O)CCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: KNLPKQCGTFMRRN-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor expressed in HEK293T cells after 60 mins by scintillation counting
Measurement: IC50 = 4.14 nM (pChEMBL 8.380000114440918)
Descriptors: MW 482.47, ALogP 3.93, HBA 5, HBD 4, PSA 138.95, QED 0.25
Compound (SMILES): FC(F)(F)c1ccc(Nc2ccnc3cc(-c4ncccc4C(F)(F)F)cnc23)nc1
InChIKey: PRVJSMYTYHHMAO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsazepine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 435.33, ALogP 5.87, HBA 5, HBD 1, PSA 63.59, QED 0.41
Compound (SMILES): FC(F)(F)c1ccc(Nc2ccnc3nc(-c4ncccc4C(F)(F)F)ccc23)cc1
InChIKey: HLHIQJCUGILCBW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsazepine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 434.34, ALogP 6.47, HBA 4, HBD 1, PSA 50.7, QED 0.38
Compound (SMILES): FC(F)(F)c1ccc(Nc2ccnc3nc(-c4ncccc4C(F)(F)F)ccc23)nc1
InChIKey: ZDSWMSRFTNIEJV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of human ERK1
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 435.33, ALogP 5.87, HBA 5, HBD 1, PSA 63.59, QED 0.41
Compound (SMILES): CC(C)(C)N1C[C@@H](C(=O)N2CCC(O)(c3ccccc3)CC2)[C@H](c2ccc(F)cc2F)C1
InChIKey: MHIILDKFLFPQES-FCHUYYIVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 = 1116 nM (pChEMBL 5.949999809265137)
Descriptors: MW 442.55, ALogP 4.29, HBA 3, HBD 1, PSA 43.78, QED 0.77
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3[nH]cc(C4CCN(Cc5ccccc5)CC4)c3n2)c1
InChIKey: BEHPFPYVKVKMJC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 469.59, ALogP 4.55, HBA 6, HBD 2, PSA 77.51, QED 0.45
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3[nH]cc(C4CCN(Cc5ccc(F)cc5)CC4)c3n2)c1
InChIKey: GGFPPLTUSBYFPC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 487.58, ALogP 4.69, HBA 6, HBD 2, PSA 77.51, QED 0.43
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3cc[nH]c3n2)c1
InChIKey: XVXQABBPJCCJQM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 310.36, ALogP 1.95, HBA 5, HBD 2, PSA 74.27, QED 0.77
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3cc[nH]c3n2)c1
InChIKey: RNXFZDQFMQZDFM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 296.33, ALogP 2.17, HBA 5, HBD 2, PSA 74.27, QED 0.76
Compound (SMILES): CN(C)CCn1ccc2c(N3CCOCC3)nc(-c3cccc(CO)c3)nc21
InChIKey: MBPIZZPEILYOKF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 381.48, ALogP 1.99, HBA 7, HBD 1, PSA 66.65, QED 0.7
Compound (SMILES): CCn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIKey: HQTDBFXCCUUCFU-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9ULW0
Assay: Inhibition of human recombinant aurora A/TPX2 complex after 120 mins by IMAP fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.45, ALogP 4.21, HBA 4, HBD 2, PSA 78.84, QED 0.56
Compound (SMILES): CN(C)Cc1cccc(-c2cc3c(-c4cnn(C)c4)ccnc3[nH]2)c1
InChIKey: MENIKIFJGYYVNI-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9ULW0
Assay: Inhibition of human recombinant aurora A/TPX2 complex after 120 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 331.42, ALogP 3.69, HBA 4, HBD 1, PSA 49.74, QED 0.62
Compound (SMILES): CN(C)Cc1ccc(-c2cc3c(-c4cnn(C)c4)ccnc3[nH]2)cc1
InChIKey: WVYZESHCWKLDBS-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9ULW0
Assay: Inhibition of human recombinant aurora A/TPX2 complex after 120 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 331.42, ALogP 3.69, HBA 4, HBD 1, PSA 49.74, QED 0.62
Compound (SMILES): CN(C)Cc1ccc(-c2cc3c(-c4cnn(C)c4)c(Cl)cnc3[nH]2)cc1
InChIKey: QWJHWNIFEWOQTF-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9ULW0
Assay: Inhibition of human recombinant aurora A/TPX2 complex after 120 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 365.87, ALogP 4.35, HBA 4, HBD 1, PSA 49.74, QED 0.58
Compound (SMILES): O=P(O)(O)C(CCCCOc1nonc1-c1ccccc1)P(=O)(O)O
InChIKey: NPUHGRMCBDPTIW-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes assessed as conversion of [1-3H]FPP to [3H]squalene level after 60 mins by liquid scintillation counting
Measurement: IC50 = 17680 nM (pChEMBL 4.75)
Descriptors: MW 392.24, ALogP 1.97, HBA 6, HBD 4, PSA 163.21, QED 0.37
Compound (SMILES): O=P(O)(O)C(CCCCOc1no[n+]([O-])c1-c1ccccc1)P(=O)(O)O
InChIKey: IWJQOGFLQREZFX-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes assessed as conversion of [1-3H]FPP to [3H]squalene level after 60 mins by liquid scintillation counting
Measurement: IC50 = 22950 nM (pChEMBL 4.639999866485596)
Descriptors: MW 408.24, ALogP 1.21, HBA 6, HBD 4, PSA 177.26, QED 0.27
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)cn2CCCN1CCOCC1
InChIKey: WAHFJOKEKUPLAO-KSEXSDGBSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 450.49, ALogP 3.4, HBA 8, HBD 2, PSA 93.39, QED 0.56
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)cn2CCCN1CCN(CCO)CC1
InChIKey: XZLMDULFAHJEDT-MXAYSNPKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 493.56, ALogP 2.68, HBA 9, HBD 3, PSA 107.63, QED 0.41
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2CCCN(C)C
InChIKey: QKTYRYRUZVAODN-XKZIYDEJSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 422.48, ALogP 3.94, HBA 7, HBD 2, PSA 84.16, QED 0.59
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2CCCN1CCOCC1
InChIKey: FWAOTUPZXQMHPH-IWIPYMOSSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 464.52, ALogP 3.71, HBA 8, HBD 2, PSA 93.39, QED 0.54
Compound (SMILES): CC1C(=O)N(Cc2ccc3ccccc3c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cccc21
InChIKey: QYLYWIBUJSSCSR-VAWYXSNFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 571.51, ALogP 6.38, HBA 5, HBD 1, PSA 83.55, QED 0.27
Compound (SMILES): CC1C(=O)N(Cc2ccc3ccccc3c2)c2c(/C=C/C(=O)NS(=O)(=O)c3ccc(F)c(F)c3)cccc21
InChIKey: CIUNNXCSEJQWMF-SDNWHVSQSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 532.57, ALogP 5.29, HBA 4, HBD 1, PSA 83.55, QED 0.34
Compound (SMILES): CC1C(=O)N(Cc2ccc3ccccc3c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(F)c(F)cc3F)cccc21
InChIKey: ULUPWQAXYGQRPT-VAWYXSNFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 550.56, ALogP 5.43, HBA 4, HBD 1, PSA 83.55, QED 0.26
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2=O)NS(=O)(=O)c1cc(F)c(F)cc1F
InChIKey: SPKOMQWURCMAAK-ZHACJKMWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 550.51, ALogP 4.5, HBA 5, HBD 1, PSA 100.62, QED 0.22
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2O)NS(=O)(=O)c1ccc(F)cc1
InChIKey: OIROWBUFUBBAGU-XNTDXEJSSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 516.55, ALogP 4.08, HBA 5, HBD 2, PSA 103.78, QED 0.38
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2O)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: MGAXZCWZAYCFBR-JLHYYAGUSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 534.54, ALogP 4.22, HBA 5, HBD 2, PSA 103.78, QED 0.36
Compound (SMILES): COc1ccccc1/C=C/c1nc2ccccc2c(=O)[nH]1
InChIKey: MHPRNHAIPCKPIR-ZHACJKMWSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 278.31, ALogP 3.1, HBA 3, HBD 1, PSA 54.98, QED 0.8
Compound (SMILES): COC(=O)c1cc(NC(=O)[C@@](C)(N)COP(=O)(O)O)ccc1OCCc1ccc(-c2ccccc2)cc1
InChIKey: GUDHOVSDMARPGH-SANMLTNESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor expressed in HEK293T cells after 60 mins by scintillation counting
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 528.5, ALogP 3.53, HBA 7, HBD 4, PSA 157.41, QED 0.22
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)c(C(=O)O)c1
InChIKey: JMQISUVMGYJTBB-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor expressed in HEK293T cells after 60 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.47, ALogP 3.44, HBA 6, HBD 5, PSA 168.41, QED 0.24
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)c(C(N)=O)c1
InChIKey: QNJUIJYMNKFBHK-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor expressed in HEK293T cells after 60 mins by scintillation counting
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 513.49, ALogP 2.84, HBA 6, HBD 5, PSA 174.2, QED 0.24
Compound (SMILES): CNC(=O)c1cc(NC(=O)[C@@](C)(N)COP(=O)(O)O)ccc1OCCc1ccc(-c2ccccc2)cc1
InChIKey: DRHULOVBBFRMJV-SANMLTNESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor expressed in HEK293T cells after 60 mins by scintillation counting
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 527.51, ALogP 3.1, HBA 6, HBD 5, PSA 160.21, QED 0.24
Compound (SMILES): Cn1cc2c(nc(NC(=O)c3ccccc3)n3nc(-c4ccc(F)cc4)nc23)n1
InChIKey: YOTLFZMKUGEPLL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 387.38, ALogP 3.07, HBA 7, HBD 1, PSA 90, QED 0.51
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccc(Cl)cc1
InChIKey: GXEILWZMBSGTIK-XYLBCIRHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [3H] melanocortin-2 from human recombinant MC4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 505.05, ALogP 5.43, HBA 3, HBD 1, PSA 43.78, QED 0.61
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccc(C#N)cc1
InChIKey: OMZIXPUSHWZJEN-XUFVMKAASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 495.61, ALogP 4.65, HBA 4, HBD 1, PSA 67.57, QED 0.67
Compound (SMILES): CN(C)CCn1ccc2c(N3CCOCC3)nc(-c3cccc(O)c3)nc21
InChIKey: ZQHXGKGYHLTMOL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 367.45, ALogP 2.2, HBA 7, HBD 1, PSA 66.65, QED 0.75
Compound (SMILES): CN(C)CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccccn4)cc3)nc21
InChIKey: ILDGVCRMTNZWCO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 486.58, ALogP 3.54, HBA 8, HBD 2, PSA 100.44, QED 0.41
Compound (SMILES): CN(C)CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4cccnc4)cc3)nc21
InChIKey: WGUCCSGXIHCOJQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 486.58, ALogP 3.54, HBA 8, HBD 2, PSA 100.44, QED 0.41
Compound (SMILES): CN(C)CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccncc4)cc3)nc21
InChIKey: NFGMKGKKDCYXPD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 486.58, ALogP 3.54, HBA 8, HBD 2, PSA 100.44, QED 0.41
Compound (SMILES): O=P(O)(O)C(O)(CCCCOc1nonc1S(=O)(=O)c1ccccc1)P(=O)(O)O
InChIKey: PSWFNEHHRVMWEJ-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes assessed as conversion of [1-3H]FPP to [3H]squalene level after 60 mins by liquid scintillation counting
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 472.31, ALogP 0.45, HBA 9, HBD 5, PSA 217.58, QED 0.23
Compound (SMILES): O=P(O)(O)C(O)(CCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)P(=O)(O)O
InChIKey: WDZVZCQRPQEIFO-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes assessed as conversion of [1-3H]FPP to [3H]squalene level after 60 mins by liquid scintillation counting
Measurement: IC50 = 7950 nM (pChEMBL 5.099999904632568)
Descriptors: MW 488.3, ALogP -0.31, HBA 9, HBD 5, PSA 231.63, QED 0.16
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2CCCN1CCN(C)CC1
InChIKey: MOULOOQEACIASM-XYGWBWBKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 477.56, ALogP 3.62, HBA 8, HBD 2, PSA 87.4, QED 0.52
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2CCCN1CCN(CCO)CC1
InChIKey: RQCSBIVSTZKQFC-ONUIUJJFSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 507.59, ALogP 2.99, HBA 9, HBD 3, PSA 107.63, QED 0.4
Compound (SMILES): CC1C(=O)N(Cc2ccc3ccccc3c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cccc(Cl)c3)cccc21
InChIKey: ZKSWYOPZGOHBCQ-CCEZHUSRSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 531.03, ALogP 5.66, HBA 4, HBD 1, PSA 83.55, QED 0.33
Compound (SMILES): CC1C(=O)N(Cc2ccc3ccccc3c2)c2c(/C=C/C(=O)NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cccc21
InChIKey: DTCXOTGYJKUACG-SDNWHVSQSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 565.48, ALogP 6.32, HBA 4, HBD 1, PSA 83.55, QED 0.28
Compound (SMILES): CC1C(=O)N(Cc2ccc(F)c(F)c2)c2c(/C=C/C(=O)NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cccc21
InChIKey: PGBOUHOHRYNTKF-UXBLZVDNSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 551.4, ALogP 5.44, HBA 4, HBD 1, PSA 83.55, QED 0.41
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2O)NS(=O)(=O)c1cc(F)c(F)cc1F
InChIKey: FBMLUXABXAEURE-ZHACJKMWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 552.53, ALogP 4.36, HBA 5, HBD 2, PSA 103.78, QED 0.27
Compound (SMILES): O=c1[nH]c(/C=C/c2ccc(Br)cc2)nc2ccccc12
InChIKey: UDWJYEMKNGMDSS-JXMROGBWSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 327.18, ALogP 3.86, HBA 2, HBD 1, PSA 45.75, QED 0.78
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)c(C#N)c1
InChIKey: YIQNROYJCYQWIM-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor expressed in HEK293T cells after 60 mins by scintillation counting
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 495.47, ALogP 3.61, HBA 6, HBD 4, PSA 154.9, QED 0.31
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)c(Cl)c1
InChIKey: CUPKVALESCTXBT-DEOSSOPVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor expressed in HEK293T cells after 60 mins by scintillation counting
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 504.91, ALogP 4.39, HBA 5, HBD 4, PSA 131.11, QED 0.3
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)c(Br)c1
InChIKey: UOLFBZYNLRKEKZ-DEOSSOPVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor expressed in HEK293T cells after 60 mins by scintillation counting
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 549.36, ALogP 4.5, HBA 5, HBD 4, PSA 131.11, QED 0.27
Compound (SMILES): Cc1cc(NC(=O)[C@@](C)(N)COP(=O)(O)O)ccc1OCCc1ccc(-c2ccccc2)cc1
InChIKey: UMJJDEOZEVVCOC-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor expressed in HEK293T cells after 60 mins by scintillation counting
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 484.49, ALogP 4.05, HBA 5, HBD 4, PSA 131.11, QED 0.32
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(c3ccc[n+]([O-])c3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: KYBKBJIPIVZNKG-SAYLLPIZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 580.5, ALogP 6.42, HBA 3, HBD 0, PSA 56.48, QED 0.2
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(c3cncnc3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WWHRMAVHLKUIEG-BIYSMUELSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 565.49, ALogP 6.58, HBA 4, HBD 0, PSA 55.32, QED 0.33
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccnc3ccccc23)cs1)C1CCCCC1
InChIKey: GXPYWYRUTUBCTI-WDNCENIBSA-N
Target: Baculoviral IAP repeat-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CA5
Assay: Antagonist activity at ML-IAP MLXBIR3SG domain by fluorescence polarization assay
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 505.69, ALogP 4.69, HBA 6, HBD 2, PSA 87.22, QED 0.49
Compound (SMILES): CCN(C(=O)c1cnc(-c2ccc(C#N)cc2C)cn1)c1ccc(OC)nc1
InChIKey: ZKKNPTBHTDGIHV-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human cloned vasopressin V1A receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 373.42, ALogP 3.39, HBA 6, HBD 0, PSA 92, QED 0.68
Compound (SMILES): COCCN(C(=O)c1cnc(-c2ccc(C#N)cc2C)cn1)c1ccc(OC)nc1
InChIKey: WKYGORFDNJDYEA-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human cloned vasopressin V1A receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 403.44, ALogP 3.02, HBA 7, HBD 0, PSA 101.23, QED 0.6
Compound (SMILES): CCN(C(=O)c1cnc(-c2cccc(F)c2C)cn1)c1ccc(OC)nc1
InChIKey: SYYCAJHVEXJGJI-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human cloned vasopressin V1A receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 366.4, ALogP 3.66, HBA 5, HBD 0, PSA 68.21, QED 0.69
Compound (SMILES): CCN(C(=O)c1cnc(-c2cccc(C)c2C)cn1)c1ccc(OC)nc1
InChIKey: NSJAQLDCCBDFPD-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human cloned vasopressin V2 receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 362.43, ALogP 3.83, HBA 5, HBD 0, PSA 68.21, QED 0.69
Compound (SMILES): COc1ccc(N(C(=O)c2cnc(-c3cccc(C)c3C)cn2)C(C)C)cn1
InChIKey: OEBYQAZSQJUSMJ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human cloned vasopressin V1A receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 4.22, HBA 5, HBD 0, PSA 68.21, QED 0.67
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)c3ccccc23)n(-c2ccccc2)n1
InChIKey: UYFZFNBZWUNCQS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 533.59, ALogP 6.32, HBA 6, HBD 4, PSA 129.72, QED 0.21
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)c3ccccc23)cc1
InChIKey: DGDQMZKPMBIFOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in baculovirus system
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 547.62, ALogP 6.63, HBA 6, HBD 4, PSA 129.72, QED 0.19
Compound (SMILES): Cn1c(=O)[nH]c2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(F)cc4)c4ccccc34)c21
InChIKey: GKJTUMVXJVVWIO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in baculovirus system
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 565.61, ALogP 6.47, HBA 7, HBD 3, PSA 118.86, QED 0.22
Compound (SMILES): Cn1c(=O)[nH]c2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c4ccccc34)c21
InChIKey: VYUIFWUMNSBCAH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in baculovirus system
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 547.62, ALogP 6.33, HBA 7, HBD 3, PSA 118.86, QED 0.23
Compound (SMILES): Cn1c(=O)[nH]c2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccnc4)c4ccccc34)c21
InChIKey: JBNYIHPVUCADJR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in baculovirus system
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 548.61, ALogP 5.73, HBA 8, HBD 3, PSA 131.75, QED 0.25
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc3[nH]c(=O)n(C)c23)c2ccccc12
InChIKey: MDSOZSMYMNLAET-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in baculovirus system
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 485.55, ALogP 4.88, HBA 7, HBD 3, PSA 118.86, QED 0.34
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)n(C)c34)c3ccccc23)cc1
InChIKey: JIFZZVZROIFPKB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 561.65, ALogP 6.64, HBA 7, HBD 3, PSA 118.86, QED 0.22
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc3c2[nH]c(=O)n3C)c2ccccc12
InChIKey: BRIAJUSRRXNGGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in baculovirus system
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 485.55, ALogP 4.88, HBA 7, HBD 3, PSA 118.86, QED 0.34
Compound (SMILES): Cn1c(=O)[nH]c2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c4ccccc34)ccnc21
InChIKey: LQAXALKNUCJSBK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in baculovirus system
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 547.62, ALogP 6.33, HBA 7, HBD 3, PSA 118.86, QED 0.23
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4c3[nH]c(=O)n4C)c3ccccc23)cc1
InChIKey: FAYCQXRMZWBJOG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in baculovirus system
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 561.65, ALogP 6.64, HBA 7, HBD 3, PSA 118.86, QED 0.22