lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC[C@H]1CCc2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: CBIWVBLPTDWHKB-VQIMIIECSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 281.4, ALogP 3.9, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1ccccc1F
InChIKey: PATATAHKRVWCHN-IRXDYDNUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK cells
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 287.33, ALogP 3.06, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): CCc1ccccc1O[C@H]1c2ccccc2CO[C@H]1CNC
InChIKey: OBPAJKUDOWNRDR-OALUTQOASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 297.4, ALogP 3.49, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): CCc1ccccc1O[C@H]1c2ccccc2CO[C@@H]1CNC
InChIKey: OBPAJKUDOWNRDR-MOPGFXCFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 297.4, ALogP 3.49, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): CNC[C@H]1OCc2ccccc2[C@@H]1Oc1ccccc1OC
InChIKey: VBCNPTPFVJBMLY-MSOLQXFVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK cells
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 299.37, ALogP 2.93, HBA 4, HBD 1, PSA 39.72, QED 0.92
Compound (SMILES): CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1cccc(Cl)c1C
InChIKey: PQCPVVBGHDVKFV-ROUUACIJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 317.82, ALogP 3.89, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1ccc(F)cc1C
InChIKey: BDDVUVHPEHJEPJ-ROUUACIJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 301.36, ALogP 3.37, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1cc(F)ccc1C
InChIKey: TUPKUZCHBMCYHC-ROUUACIJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 301.36, ALogP 3.37, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1c(C)cccc1F
InChIKey: FTTNLGGOMYVLOP-WMZOPIPTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.36, ALogP 3.37, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): CCc1cccc(F)c1O[C@H]1c2ccccc2CO[C@H]1CNC
InChIKey: BKCSCHQRSOSNPN-HKUYNNGSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.39, ALogP 3.63, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1c(F)cccc1C(F)(F)F
InChIKey: ULFUJAQEYUFVSH-HOTGVXAUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.33, ALogP 4.08, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): NOCc1ccccc1
InChIKey: XYEOALKITRFCJJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by spectrophotometric analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 123.15, ALogP 1.08, HBA 2, HBD 1, PSA 35.25, QED 0.6
Compound (SMILES): CC(C(=O)OCCO[N+](=O)[O-])c1cccc(C(=O)c2ccccc2)c1
InChIKey: NOXNLYKGQJFVEK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 343.34, ALogP 2.77, HBA 6, HBD 0, PSA 95.74, QED 0.24
Compound (SMILES): CC(COC(=O)C(C)c1cccc(C(=O)c2ccccc2)c1)O[N+](=O)[O-]
InChIKey: WGTJLXQITFRCTR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 357.36, ALogP 3.16, HBA 6, HBD 0, PSA 95.74, QED 0.31
Compound (SMILES): CC(C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-])c1cccc(C(=O)c2ccccc2)c1
InChIKey: CTGRQQITDNERQV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 418.36, ALogP 2.35, HBA 9, HBD 0, PSA 148.11, QED 0.23
Compound (SMILES): CC(COC(=O)C(C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12)O[N+](=O)[O-]
InChIKey: IIOBHBNTLZNXBM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 376.8, ALogP 4.22, HBA 5, HBD 1, PSA 94.46, QED 0.39
Compound (SMILES): CCCCCCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: NNQZIMJGJLIECD-VQHVLOKHSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of QD-labeled amyloid beta (1 to 42) (unknown origin) aggregation after 24 hrs by inverted fluorescence microscopic method
Measurement: EC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 264.32, ALogP 3.23, HBA 4, HBD 2, PSA 66.76, QED 0.34
Compound (SMILES): CCCCCCCCCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: DZUHOSORNHKGTI-ZRDIBKRKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of QD-labeled amyloid beta (1 to 42) (unknown origin) aggregation after 24 hrs by inverted fluorescence microscopic method
Measurement: EC50 = 9520 nM (pChEMBL 5.019999980926514)
Descriptors: MW 306.4, ALogP 4.4, HBA 4, HBD 2, PSA 66.76, QED 0.29
Compound (SMILES): CNC[C@H]1CCc2ccccc2[C@H]1Oc1ccccc1C
InChIKey: CBIWVBLPTDWHKB-APWZRJJASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 281.4, ALogP 3.9, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CNC[C@H]1COc2ccccc2[C@H]1Oc1ccccc1C
InChIKey: AROKURNCLIVVKP-KSSFIOAISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 283.37, ALogP 3.34, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): CNC[C@@H]1OCc2ccccc2[C@H]1Oc1ccccc1C
InChIKey: FHNHVNKWEHYJDJ-ZWKOTPCHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 283.37, ALogP 3.23, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): CCc1ccccc1O[C@H]1c2ccccc2OC[C@H]1CNC
InChIKey: VVQIWKYSMSGPNS-DNVCBOLYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 297.4, ALogP 3.6, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): CCc1ccccc1O[C@@H]1c2ccccc2OC[C@@H]1CNC
InChIKey: VVQIWKYSMSGPNS-KXBFYZLASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 297.4, ALogP 3.6, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): CNC[C@H]1COc2ccccc2[C@H]1Oc1ccccc1Cl
InChIKey: DZEOBMAMUUMJNJ-SJCJKPOMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 303.79, ALogP 3.69, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1cccc(C)c1C
InChIKey: JMYADEOPJFRDDM-OALUTQOASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 297.4, ALogP 3.54, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1ccc(O)cc1C
InChIKey: CGROONDICFFSDT-ROUUACIJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 299.37, ALogP 2.94, HBA 4, HBD 2, PSA 50.72, QED 0.91
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2c(C)cc(C)cc2OC)nc1OC
InChIKey: HTRBFWGWMHHERZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human CRF1 receptor expressed in IMR32 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 357.5, ALogP 4.71, HBA 5, HBD 0, PSA 47.48, QED 0.68
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2c(C)cc(C)cc2OC)nc1Cl
InChIKey: LKIPBDJXSAGBTO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human CRF1 receptor expressed in IMR32 cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 361.92, ALogP 5.36, HBA 4, HBD 0, PSA 38.25, QED 0.62
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2c(C)cc(C)cc2C)nc1OC
InChIKey: SGWCQHAEPZTCEF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human CRF1 receptor expressed in IMR32 cells
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 341.5, ALogP 5.01, HBA 4, HBD 0, PSA 38.25, QED 0.71
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2c(C)cc(C)cc2OC)nc1OCC
InChIKey: GVNGJNWIMGHEQM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human CRF1 receptor expressed in IMR32 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 371.53, ALogP 5.1, HBA 5, HBD 0, PSA 47.48, QED 0.61
Compound (SMILES): CCCOc1nc(-c2c(C)cc(C)cc2OC)nc(C)c1N(CCC)CCC
InChIKey: UIQLERLSZIBGJV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human CRF1 receptor expressed in IMR32 cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 385.55, ALogP 5.49, HBA 5, HBD 0, PSA 47.48, QED 0.54
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(N3CCCC3)ccc2c1=O
InChIKey: CXPBQZMFIYKTNA-UUYOSTAYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity by high throughput electrochemiluminescent assay in presence of magnesium
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 436.44, ALogP 3.5, HBA 6, HBD 2, PSA 99.84, QED 0.35
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1c[nH]c2ccc(Cl)cc2c1=O
InChIKey: HYHWPYDOSQTFMM-MLPAPPSSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity by high throughput electrochemiluminescent assay in presence of magnesium
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 321.72, ALogP 2.37, HBA 5, HBD 2, PSA 96.46, QED 0.39
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1c[nH]c2ccc(Cl)cc2c1=O
InChIKey: JSWKOSQABDRVDV-WCIBSUBMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity by gel-based assay in presence of magnesium
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 293.66, ALogP 1.89, HBA 4, HBD 3, PSA 107.46, QED 0.45
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1c[nH]c2cc(Cl)ccc2c1=O
InChIKey: PKTUBHDKVSIVFL-WCIBSUBMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity by high throughput electrochemiluminescent assay in presence of magnesium
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 293.66, ALogP 1.89, HBA 4, HBD 3, PSA 107.46, QED 0.45
Compound (SMILES): Oc1cccc(C2=Nc3ccccc3SC(c3cccc(O)c3)C2)c1
InChIKey: HAWJYJKVVJPFCT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BchE
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 347.44, ALogP 5.46, HBA 4, HBD 2, PSA 52.82, QED 0.65
Compound (SMILES): COc1ccccc1C1CC(c2cccc(O)c2)=Nc2ccccc2S1
InChIKey: PVYNAGGLIAVILG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BchE
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 361.47, ALogP 5.76, HBA 4, HBD 1, PSA 41.82, QED 0.64
Compound (SMILES): O=C(O)COc1cccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)c1
InChIKey: FDJLSGNAQXVKEL-OFVILXPXSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 467.95, ALogP 4.78, HBA 5, HBD 3, PSA 88.02, QED 0.42
Compound (SMILES): O=C(O)COc1ccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc1
InChIKey: VYBUHQYVWDDFDD-OFVILXPXSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 467.95, ALogP 4.78, HBA 5, HBD 3, PSA 88.02, QED 0.42
Compound (SMILES): O=C(O)c1cccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)c1
InChIKey: TUVSIMUHFGGVNU-URXFXBBRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.92, ALogP 5.01, HBA 4, HBD 3, PSA 78.79, QED 0.48
Compound (SMILES): O=C(O)c1ccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc1
InChIKey: AGTKWPGCGIAEEZ-URXFXBBRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 437.92, ALogP 5.01, HBA 4, HBD 3, PSA 78.79, QED 0.48
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O
InChIKey: DEQANNDTNATYII-OULOTJBUSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibition of human SSTR5 by radioligand binding assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1019.26
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCCCCCCCCn1ccnc1)O2
InChIKey: MLGXSNGGDPGAOF-RUZDIDTESA-N
Target: Cytochrome P450 4F2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78329
Assay: Inhibition of CYP4F2-mediated gamma-tocopherol metabolism in human HepG2/C3A cells preincubated for 4 hrs and continued for 48 hrs
Measurement: ED50 = 1 nM (pChEMBL 9)
Descriptors: MW 398.59, ALogP 6.42, HBA 4, HBD 1, PSA 47.28, QED 0.47
Compound (SMILES): c1ccc(-c2ccccc2CCC2=NCCN2)cc1
InChIKey: JSBQQJYINLIMNY-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from Imidazoline receptor 1 rat PC-12 cells
Measurement: Ki = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 250.35, ALogP 3.29, HBA 2, HBD 1, PSA 24.39, QED 0.88
Compound (SMILES): c1csc(CCC2=NCCN2)c1
InChIKey: RXGQSIVMPOERBA-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from Imidazoline receptor 1 in Sprague-Dawley rat kidney membrane
Measurement: IC50 = 2877 nM (pChEMBL 5.539999961853027)
Descriptors: MW 180.28, ALogP 1.68, HBA 3, HBD 1, PSA 24.39, QED 0.75
Compound (SMILES): c1c[nH]c(CCC2=NCCN2)c1
InChIKey: DCFAUGOHNZGQMZ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from Imidazoline receptor 1 in Sprague-Dawley rat kidney membrane
Measurement: IC50 = 23890 nM (pChEMBL 4.619999885559082)
Descriptors: MW 163.22, ALogP 0.95, HBA 2, HBD 2, PSA 40.18, QED 0.68
Compound (SMILES): c1ccc2c(CCC3=NCCN3)cccc2c1
InChIKey: FSAMTXDKVGGZLS-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from Imidazoline receptor 1 in Sprague-Dawley rat kidney membrane
Measurement: IC50 = 25812 nM (pChEMBL 4.590000152587891)
Descriptors: MW 224.31, ALogP 2.77, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): C1CCC(CCC2=NCCN2)CC1
InChIKey: YXZCYKOSJZGZBI-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from Imidazoline receptor 1 in Sprague-Dawley rat kidney membrane
Measurement: IC50 = 3569 nM (pChEMBL 5.449999809265137)
Descriptors: MW 180.29, ALogP 2.35, HBA 2, HBD 1, PSA 24.39, QED 0.71
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccccc2CCC2=NCCN2)c1
InChIKey: ZSLBFOFESSDJDT-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from Imidazoline receptor 1 in Sprague-Dawley rat kidney membrane
Measurement: IC50 = 3998 nM (pChEMBL 5.400000095367432)
Descriptors: MW 295.34, ALogP 3.2, HBA 4, HBD 1, PSA 67.53, QED 0.68
Compound (SMILES): Cc1ccccc1CCC1=NCCN1
InChIKey: MSVQQCPWZLKQQB-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from Imidazoline receptor 1 in Sprague-Dawley rat kidney membrane
Measurement: IC50 = 7360 nM (pChEMBL 5.130000114440918)
Descriptors: MW 188.27, ALogP 1.93, HBA 2, HBD 1, PSA 24.39, QED 0.77
Compound (SMILES): Clc1ccccc1CCC1=NCCN1
InChIKey: LFQGPHAPVYOELL-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from Imidazoline receptor 1 in Sprague-Dawley rat kidney membrane
Measurement: IC50 = 4255 nM (pChEMBL 5.369999885559082)
Descriptors: MW 208.69, ALogP 2.27, HBA 2, HBD 1, PSA 24.39, QED 0.81
Compound (SMILES): CCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=S)Nc3ccccc3)c2)n1
InChIKey: RCCVNXWUYFNXCF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf by fluorescence anisotropy binding assay
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 438.56, ALogP 5.92, HBA 4, HBD 3, PSA 70.56, QED 0.3
Compound (SMILES): CCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)Nc3ccccc3)c2)n1
InChIKey: BUTSSCBHZQMTEB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf by fluorescence anisotropy binding assay
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 422.49, ALogP 5.76, HBA 4, HBD 3, PSA 87.63, QED 0.34
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)C1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: UUBMKYMKHNKKME-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux by FLIPR
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 399.42, ALogP 5.11, HBA 3, HBD 1, PSA 45.23, QED 0.67
Compound (SMILES): CC(=O)N1CCc2cccc(NC(=O)C3CCN(c4cccc(C(F)(F)F)c4)CC3)c21
InChIKey: AXFOAOQEXCRCKM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux by FLIPR
Measurement: IC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 431.46, ALogP 4.47, HBA 3, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): CN1CCC(CCOc2nc(C#N)nc(NCC3CCC4(CC3)CC4)c2Br)CC1
InChIKey: HJUPPNTXGDFNAO-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorometric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 462.44, ALogP 4.6, HBA 6, HBD 1, PSA 74.07, QED 0.64
Compound (SMILES): O=C(O)c1cn(CCO)c2ccc(/C=C/c3ccccc3)cc2c1=O
InChIKey: UTUUNOJLQIBKAG-VOTSOKGWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by overall integration assay
Measurement: IC50 = 71900 nM (pChEMBL 4.139999866485596)
Descriptors: MW 335.36, ALogP 2.86, HBA 4, HBD 2, PSA 79.53, QED 0.7
Compound (SMILES): O=C(Nc1ccccc1)c1ccc2c(c1)c(=O)c(C(=O)O)cn2CCO
InChIKey: FUCMUAJOPVYWQF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by overall integration assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.35, ALogP 1.94, HBA 5, HBD 3, PSA 108.63, QED 0.65
Compound (SMILES): O=C(Nc1ccc2c(c1)c(=O)c(C(=O)O)cn2CCO)c1ccccc1
InChIKey: QRCVHXPKQZSFLH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by overall integration assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.35, ALogP 1.94, HBA 5, HBD 3, PSA 108.63, QED 0.65
Compound (SMILES): O=C(O)c1cn(CCO)c2ccc(Nc3cccc(Cl)c3F)cc2c1=O
InChIKey: SCTFTBOETKOARE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by overall integration assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.77, ALogP 3.23, HBA 5, HBD 3, PSA 91.56, QED 0.64
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(Nc3cccc(Cl)c3F)ccc21
InChIKey: CIHHBHCZUILBGV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by overall integration assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 360.77, ALogP 4.26, HBA 4, HBD 2, PSA 71.33, QED 0.73
Compound (SMILES): CC1CCCC/C1=N/Nc1nc(-c2ccccc2)cs1
InChIKey: COGBCEGBFYNSQK-JXAWBTAJSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 711.23 nM (pChEMBL 6.150000095367432)
Descriptors: MW 285.42, ALogP 4.79, HBA 4, HBD 1, PSA 37.28, QED 0.82
Compound (SMILES): CC1CCCC/C1=N/Nc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: JBCSKFKLXZHIIW-RGEXLXHISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 35220 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.86, ALogP 5.44, HBA 4, HBD 1, PSA 37.28, QED 0.76
Compound (SMILES): CC1CCCC/C1=N/Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: RVFUOFXZGZMHQW-RGEXLXHISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 43550 nM (pChEMBL 4.360000133514404)
Descriptors: MW 303.41, ALogP 4.93, HBA 4, HBD 1, PSA 37.28, QED 0.82
Compound (SMILES): CC1CCCC/C1=N/Nc1nc(-c2ccc(Cl)cc2Cl)cs1
InChIKey: KRIKEQPXWUJINC-ZHZULCJRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 44700 nM (pChEMBL 4.349999904632568)
Descriptors: MW 354.31, ALogP 6.09, HBA 4, HBD 1, PSA 37.28, QED 0.68
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cn1)c1cccc(Cl)c1
InChIKey: QIWVNWJRDJKHCW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Luciola lateralis
UniProt: Q01158
Assay: Inhibition of firefly luciferase activity
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 308.77, ALogP 4.65, HBA 2, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1ccc2c(c1)c(=O)c(C(=O)/C=C(\O)C(=O)O)cn2Cc1ccc(F)cc1
InChIKey: DOZOEVMWLCTNJB-OJRZISNZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity by high throughput electrochemiluminescent assay in presence of magnesium
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 481.39, ALogP 2.61, HBA 8, HBD 4, PSA 171.2, QED 0.21
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)C(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: PUXHTJNBFYVDAT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 372.44, ALogP 5.29, HBA 1, HBD 1, PSA 36.1, QED 0.51
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)N(C)CCc3c[nH]c4ccccc34)cc2)cc1
InChIKey: OTCJMZXMPRAJEN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 368.48, ALogP 5.46, HBA 1, HBD 1, PSA 36.1, QED 0.5
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)C(=O)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1
InChIKey: BOMNPQYWOQZREH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 410.56, ALogP 6.45, HBA 1, HBD 1, PSA 36.1, QED 0.4
Compound (SMILES): Cc1ccc(C2CC(c3cccc(O)c3)=Nc3ccccc3S2)cc1
InChIKey: GFEWCURVFSNXHL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) acetylcholinesterase (AChE) using acetylthiocholine iodide as substrate preincubated for 15 min
Measurement: IC50 = 49800 nM (pChEMBL 4.300000190734863)
Descriptors: MW 345.47, ALogP 6.06, HBA 3, HBD 1, PSA 32.59, QED 0.61
Compound (SMILES): CN(C)c1ccc(C2CC(c3cccc(O)c3)=Nc3ccccc3S2)cc1
InChIKey: BHIYBBZCRKSVSF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BchE
Measurement: IC50 = 34400 nM (pChEMBL 4.460000038146973)
Descriptors: MW 374.51, ALogP 5.82, HBA 4, HBD 1, PSA 35.83, QED 0.63
Compound (SMILES): O=C(O)c1cccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CCC3)c1
InChIKey: OYBYKWZIDBDHAI-DHLKQENFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 451.95, ALogP 5.4, HBA 4, HBD 3, PSA 78.79, QED 0.42
Compound (SMILES): O=C(O)c1ccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CCC3)cc1
InChIKey: DYVUJRZDLWHSRJ-DHLKQENFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 451.95, ALogP 5.4, HBA 4, HBD 3, PSA 78.79, QED 0.42
Compound (SMILES): O=C(O)c1ccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)nc1
InChIKey: CMDOHFNBDHCOOG-UNMCSNQZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 438.91, ALogP 4.41, HBA 5, HBD 3, PSA 91.68, QED 0.51
Compound (SMILES): O=C(O)c1cccnc1Oc1ccc2c(c1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CC2
InChIKey: IEHGSMRGTQBBGO-UGKGYDQZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 438.91, ALogP 4.41, HBA 5, HBD 3, PSA 91.68, QED 0.51
Compound (SMILES): CN/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1
InChIKey: ONVVZBADBZXLMG-NSKAYECMSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human ErbB2
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 390.43, ALogP 2.89, HBA 8, HBD 3, PSA 106.04, QED 0.35
Compound (SMILES): Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=N/NCC(F)(F)F
InChIKey: KVQIKILPEUOSQA-GESPGMLMSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human ErbB2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 458.42, ALogP 3.83, HBA 8, HBD 3, PSA 106.04, QED 0.22
Compound (SMILES): COc1ccc(/N=C/c2c(N)ncnc2Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)cc1
InChIKey: DRLWGTWSWZETCV-IPPBACCNSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human ErbB2
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 467.51, ALogP 5.1, HBA 8, HBD 2, PSA 103.24, QED 0.32
Compound (SMILES): Oc1ccccc1CCC1=NCCN1
InChIKey: DMDWTZGWAAHPBP-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from Imidazoline receptor 1 in Sprague-Dawley rat kidney membrane
Measurement: IC50 = 7301 nM (pChEMBL 5.139999866485596)
Descriptors: MW 190.25, ALogP 1.33, HBA 3, HBD 2, PSA 44.62, QED 0.75
Compound (SMILES): c1ccc(-c2ccsc2)c(CCC2=NCCN2)c1
InChIKey: RIQDHWHYIBBKAO-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from Imidazoline receptor 1 in Sprague-Dawley rat kidney membrane
Measurement: IC50 = 6891 nM (pChEMBL 5.159999847412109)
Descriptors: MW 256.37, ALogP 3.35, HBA 3, HBD 1, PSA 24.39, QED 0.89
Compound (SMILES): CCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)NC3CCCCC3)c2)n1
InChIKey: RPXJQPGZDGLGOH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf by fluorescence anisotropy binding assay
Measurement: IC50 = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 428.54, ALogP 5.57, HBA 4, HBD 3, PSA 87.63, QED 0.39
Compound (SMILES): CCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)NCc3ccccc3)c2)n1
InChIKey: YPZBXHLQIIRGGT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf by fluorescence anisotropy binding assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 436.52, ALogP 5.44, HBA 4, HBD 3, PSA 87.63, QED 0.33
Compound (SMILES): CCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)Nc3ccc(OCc4ccccc4)cc3)c2)n1
InChIKey: QNTVJRSWYJREKJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf by fluorescence anisotropy binding assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 528.62, ALogP 7.34, HBA 5, HBD 3, PSA 96.86, QED 0.19
Compound (SMILES): CCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)Nc3ccccc3Cl)c2)n1
InChIKey: HNLAXQKKRHHHCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf by fluorescence anisotropy binding assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 456.94, ALogP 6.41, HBA 4, HBD 3, PSA 87.63, QED 0.29
Compound (SMILES): CC(=O)N1CCc2ccc(NC(=O)C3CCN(c4cccc(C(F)(F)F)c4)CC3)cc21
InChIKey: KGQAPJAQDIKPLK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux by FLIPR
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 431.46, ALogP 4.47, HBA 3, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): CC(=O)N1CCc2cc(NC(=O)C3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIKey: PBNPVFWUUJBVHB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux by FLIPR
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 431.46, ALogP 4.47, HBA 3, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): O=C(Nc1cccc2[nH]ccc12)C1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: RWHPXEFGRCUQEP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux by FLIPR
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 387.4, ALogP 5.04, HBA 2, HBD 2, PSA 48.13, QED 0.66
Compound (SMILES): O=C(Nc1ccc2[nH]ccc2c1)C1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: YMDGZSVKDWRSPO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux by FLIPR
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 387.4, ALogP 5.04, HBA 2, HBD 2, PSA 48.13, QED 0.66
Compound (SMILES): O=C(Nc1ccc2cc[nH]c2c1)C1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: XFBXQZORCMNEHX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux by FLIPR
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 387.4, ALogP 5.04, HBA 2, HBD 2, PSA 48.13, QED 0.66
Compound (SMILES): O=C(O)c1cn(CCO)c2ccc(-c3ccccc3)cc2c1=O
InChIKey: JOJKEDGFJQHPOU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by overall integration assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.32, ALogP 2.36, HBA 4, HBD 2, PSA 79.53, QED 0.78
Compound (SMILES): O=C(O)c1cn(CCO)c2ccc(-c3ccncc3)cc2c1=O
InChIKey: YXOIEFBLRHRMIU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by overall integration assay
Measurement: IC50 = 77600 nM (pChEMBL 4.110000133514404)
Descriptors: MW 310.31, ALogP 1.75, HBA 5, HBD 2, PSA 92.42, QED 0.77
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2c1C(=O)C=C(Nc1cccc(Cl)c1F)C2=O
InChIKey: QYJRHUJTNLSDPV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by overall integration assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 390.75, ALogP 2.73, HBA 6, HBD 2, PSA 105.47, QED 0.83
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2c1C(=O)C=C(Nc1ccc(F)c(Cl)c1)C2=O
InChIKey: LCDLYJMLJMDRNL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by overall integration assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 390.75, ALogP 2.73, HBA 6, HBD 2, PSA 105.47, QED 0.83
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2c1C(=O)C=C(Sc1ccccc1)C2=O
InChIKey: HRUROSOFEARXJE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by overall integration assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 355.37, ALogP 2.62, HBA 6, HBD 1, PSA 93.44, QED 0.91
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2c1C(=O)C=CC2=O
InChIKey: UTQUSZIRFDMXPT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by overall integration assay
Measurement: IC50 = 43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 247.21, ALogP 0.5, HBA 5, HBD 1, PSA 93.44, QED 0.82
Compound (SMILES): CC1CCCC/C1=N/Nc1nc(-c2ccc(F)cc2F)cs1
InChIKey: GBSDYRSNVCORPF-ZHZULCJRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 37950 nM (pChEMBL 4.420000076293945)
Descriptors: MW 321.4, ALogP 5.07, HBA 4, HBD 1, PSA 37.28, QED 0.8
Compound (SMILES): Cc1ccc(-c2csc(N/N=C3/CCCCC3C)n2)cc1
InChIKey: OPFWPVHEWFRTHC-CYVLTUHYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 142.64 nM (pChEMBL 6.849999904632568)
Descriptors: MW 299.44, ALogP 5.1, HBA 4, HBD 1, PSA 37.28, QED 0.8
Compound (SMILES): CC1CCCC/C1=N/Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIKey: PSORHSVNOKESRG-JXAWBTAJSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 32.33 nM (pChEMBL 7.489999771118164)
Descriptors: MW 330.41, ALogP 4.7, HBA 6, HBD 1, PSA 80.42, QED 0.65
Compound (SMILES): CC1CCCC/C1=N/Nc1nc(-c2ccc(C#N)cc2)cs1
InChIKey: URFCVNLIHMXZAL-HKWRFOASSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 26.23 nM (pChEMBL 7.579999923706055)
Descriptors: MW 310.43, ALogP 4.66, HBA 5, HBD 1, PSA 61.07, QED 0.84
Compound (SMILES): Nc1ccc(C(=O)Nc2ccc(-c3ccccc3)cn2)cc1
InChIKey: PCLSKRVKCVOPGA-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Luciola lateralis
UniProt: Q01158
Assay: Inhibition of firefly luciferase activity
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 289.34, ALogP 3.58, HBA 3, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N(C)CCc3c[nH]c4ccccc34)cc2)cc1
InChIKey: OFWUIEZINXHULN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 384.48, ALogP 5.16, HBA 2, HBD 1, PSA 45.33, QED 0.5
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)C(=O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChIKey: YHTPDTJLAXLJAP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 430.55, ALogP 6.82, HBA 1, HBD 1, PSA 36.1, QED 0.32
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccc(-c2ccccc2)cc1
InChIKey: GYEGDDXJVFNDOP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.43, ALogP 4.81, HBA 1, HBD 2, PSA 44.89, QED 0.54
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: KJHBNQGNSNXYND-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 358.42, ALogP 4.95, HBA 1, HBD 2, PSA 44.89, QED 0.52
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)NCCc3c[nH]c4ccccc34)cc2)cc1
InChIKey: VSOALMLGFARZIA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 354.45, ALogP 5.12, HBA 1, HBD 2, PSA 44.89, QED 0.51
Compound (SMILES): Oc1cccc(C2=Nc3ccccc3SC(c3cccs3)C2)c1
InChIKey: RPBZUFRIXGCULF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AchE
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 337.47, ALogP 5.81, HBA 4, HBD 1, PSA 32.59, QED 0.64
Compound (SMILES): O=C(O)c1ccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)s1
InChIKey: ICMKXYZWRPPWMR-ICSRJNTNSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 443.95, ALogP 5.07, HBA 5, HBD 3, PSA 78.79, QED 0.47
Compound (SMILES): O=C(O)COc1cccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)c1
InChIKey: BAHMSWMBSNWHJY-ZCYQVOJMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 451.95, ALogP 4.65, HBA 4, HBD 3, PSA 78.79, QED 0.46
Compound (SMILES): O=C(O)COc1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc1
InChIKey: BQHRITAIBBBODG-ZCYQVOJMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 451.95, ALogP 4.65, HBA 4, HBD 3, PSA 78.79, QED 0.46
Compound (SMILES): O=C(O)c1cccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)c1
InChIKey: ICJSWPZZXISAKN-ZEQRLZLVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 421.92, ALogP 4.89, HBA 3, HBD 3, PSA 69.56, QED 0.53
Compound (SMILES): CN(C)/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1
InChIKey: BVBMTEPFJRTLEL-KBKYJPHKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human ErbB2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 404.45, ALogP 3.24, HBA 8, HBD 2, PSA 97.25, QED 0.38
Compound (SMILES): Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=N/N1CCOCC1
InChIKey: LTZADKANMDZUFP-XODNFHPESA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human ErbB2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 446.49, ALogP 3.01, HBA 9, HBD 2, PSA 106.48, QED 0.44
Compound (SMILES): Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=N/N1CCCCC1
InChIKey: RCUSFXIASRCUQJ-IPPBACCNSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human ErbB2
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 444.52, ALogP 4.16, HBA 8, HBD 2, PSA 97.25, QED 0.43
Compound (SMILES): CN1CCN(/N=C/c2c(N)ncnc2Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)CC1
InChIKey: BVWQZMQCRDRIMH-IPPBACCNSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human ErbB2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 459.53, ALogP 2.92, HBA 9, HBD 2, PSA 100.49, QED 0.43
Compound (SMILES): Cc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIKey: SCNBWTRGKZBRIY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced activation
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 448.37, ALogP 6.78, HBA 4, HBD 1, PSA 50.7, QED 0.35
Compound (SMILES): OCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIKey: GFCUTNCDZAGBBE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced activation
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 464.37, ALogP 5.97, HBA 5, HBD 2, PSA 70.93, QED 0.36
Compound (SMILES): COCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIKey: AUMMEWJHZYQLQC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced activation
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 478.4, ALogP 6.62, HBA 5, HBD 1, PSA 59.93, QED 0.33
Compound (SMILES): CCOCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIKey: QERUDLNIHPVYAZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced activation
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 492.42, ALogP 7.01, HBA 5, HBD 1, PSA 59.93, QED 0.29
Compound (SMILES): CCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)Nc3c(F)cccc3F)c2)n1
InChIKey: IZDTVEXCUPMSAM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf by fluorescence anisotropy binding assay
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 458.47, ALogP 6.04, HBA 4, HBD 3, PSA 87.63, QED 0.3