lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC[C@H]1Cc2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: OQRZMLVFIJAOKO-CRAIPNDOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 267.37, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CNC[C@H]1Cc2ccccc2[C@@H]1Oc1cccc2ccccc12
InChIKey: VPTOWUWJWIVXIJ-DYESRHJHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 303.4, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): Cc1ccccc1O[C@H]1c2ccccc2OC[C@H]1CN
InChIKey: RQRGTZIPGLRQOJ-CXAGYDPISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK cells
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 269.34, ALogP 3.08, HBA 3, HBD 1, PSA 44.48, QED 0.93
Compound (SMILES): CNC[C@@H]1CSc2ccccc2[C@@H]1Oc1ccccc1Cl
InChIKey: RHFJKUASNIKDKP-SJKOYZFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK cells
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 319.86, ALogP 4.4, HBA 3, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: FHNHVNKWEHYJDJ-ROUUACIJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 283.37, ALogP 3.23, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): CNC[C@@H]1SCc2ccccc2[C@@H]1Oc1ccccc1Cl
InChIKey: OWDDBNVCYYHRPW-IRXDYDNUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 319.86, ALogP 4.29, HBA 3, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): CNC[C@H]1OCc2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: FHNHVNKWEHYJDJ-MSOLQXFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 283.37, ALogP 3.23, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): CNC[C@H]1CCc2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: CBIWVBLPTDWHKB-VQIMIIECSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK cells
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK cells
Measurement: IC50 = 100 nM (pChEMBL 7)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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 recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 418.36, ALogP 2.35, HBA 9, HBD 0, PSA 148.11, QED 0.23
Compound (SMILES): CNC[C@H]1CCc2ccccc2[C@H]1Oc1ccccc1C
InChIKey: CBIWVBLPTDWHKB-APWZRJJASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 299.37, ALogP 2.94, HBA 4, HBD 2, PSA 50.72, QED 0.91
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 gel-based assay in presence of magnesium
Measurement: IC50 = 180 nM (pChEMBL 6.75)
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 gel-based assay in presence of magnesium
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
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]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 gel-based assay in presence of magnesium
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AchE
Measurement: IC50 = 71100 nM (pChEMBL 4.150000095367432)
Descriptors: MW 347.44, ALogP 5.46, HBA 4, HBD 2, PSA 52.82, QED 0.65
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-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)COc1ccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc1
InChIKey: VYBUHQYVWDDFDD-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 = 24 nM (pChEMBL 7.619999885559082)
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-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 = 7.1 nM (pChEMBL 8.149999618530273)
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-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 = 37 nM (pChEMBL 7.429999828338623)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Inhibition of human SSTR4 by radioligand binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1019.26
Compound (SMILES): c1ccc(-c2ccccc2CCC2=NCCN2)cc1
InChIKey: JSBQQJYINLIMNY-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Binding affinity to I1 imidazoline binding site in Rattus norvegicus (rat) PC12 cells
Measurement: Ki = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 250.35, ALogP 3.29, HBA 2, HBD 1, PSA 24.39, QED 0.88
Compound (SMILES): CN1CCC(CCOc2nc(C#N)nc(NCC3CCC4(CC3)CC4)c2Br)CC1
InChIKey: HJUPPNTXGDFNAO-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorometric assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
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 DNA strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 DNA strand transfer activity
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 DNA strand transfer activity
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 DNA strand transfer activity
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 3'-processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
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] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 41230 nM (pChEMBL 4.380000114440918)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 13120 nM (pChEMBL 4.880000114440918)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 203.83 nM (pChEMBL 6.690000057220459)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 26810 nM (pChEMBL 4.570000171661377)
Descriptors: MW 354.31, ALogP 6.09, HBA 4, HBD 1, PSA 37.28, QED 0.68
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 gel-based assay in presence of magnesium
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 481.39, ALogP 2.61, HBA 8, HBD 4, PSA 171.2, QED 0.21
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)N(C)CCc3c[nH]c4ccccc34)cc2)cc1
InChIKey: OTCJMZXMPRAJEN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/GST-cyclin A expressed in Sf9 cells assessed as histone phosphorylation
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 368.48, ALogP 5.46, HBA 1, HBD 1, PSA 36.1, QED 0.5
Compound (SMILES): Cc1ccc(C2CC(c3cccc(O)c3)=Nc3ccccc3S2)cc1
InChIKey: GFEWCURVFSNXHL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BchE
Measurement: IC50 = 75200 nM (pChEMBL 4.119999885559082)
Descriptors: MW 345.47, ALogP 6.06, HBA 3, HBD 1, PSA 32.59, QED 0.61
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-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 = 4.5 nM (pChEMBL 8.350000381469727)
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-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 > 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-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 = 1.47 nM (pChEMBL 8.829999923706055)
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-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 = 49 nM (pChEMBL 7.309999942779541)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in SF9 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in SF9 cells
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in SF9 cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 467.51, ALogP 5.1, HBA 8, HBD 2, PSA 103.24, QED 0.32
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 DNA strand transfer activity
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 3'-processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 3'-processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 DNA strand transfer activity
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
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 DNA strand transfer activity
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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 DNA strand transfer activity
Measurement: IC50 = 58700 nM (pChEMBL 4.230000019073486)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 321.4, ALogP 5.07, HBA 4, HBD 1, PSA 37.28, QED 0.8
Compound (SMILES): CC1CCCC/C1=N/Nc1nc(-c2ccc(C#N)cc2)cs1
InChIKey: URFCVNLIHMXZAL-HKWRFOASSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 31030 nM (pChEMBL 4.510000228881836)
Descriptors: MW 310.43, ALogP 4.66, HBA 5, HBD 1, PSA 61.07, QED 0.84
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)C(=O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChIKey: YHTPDTJLAXLJAP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/GST-cyclin A expressed in Sf9 cells assessed as histone phosphorylation
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 430.55, ALogP 6.82, HBA 1, HBD 1, PSA 36.1, QED 0.32
Compound (SMILES): Oc1cccc(C2=Nc3ccccc3SC(c3cccs3)C2)c1
InChIKey: RPBZUFRIXGCULF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BchE
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
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-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 = 5.7 nM (pChEMBL 8.239999771118164)
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-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 = 10 nM (pChEMBL 8)
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-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 = 5.8 nM (pChEMBL 8.239999771118164)
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-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 = 29 nM (pChEMBL 7.539999961853027)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in SF9 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in SF9 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in SF9 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in SF9 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 459.53, ALogP 2.92, HBA 9, HBD 2, PSA 100.49, QED 0.43
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), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor assessed as inhibition of low pH-induced activation
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 478.4, ALogP 6.62, HBA 5, HBD 1, PSA 59.93, QED 0.33
Compound (SMILES): CCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)n1
InChIKey: XMVDDSSINBJQNA-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 490.49, ALogP 6.78, HBA 4, HBD 3, PSA 87.63, QED 0.25
Compound (SMILES): O=C1COc2ccc(NC(=O)C3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2N1
InChIKey: WHSFWOMCIZMCFS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 419.4, ALogP 3.89, HBA 4, HBD 2, PSA 70.67, QED 0.79
Compound (SMILES): O=C1COc2ccc(NC(=O)C3CCN(c4cccc(F)c4)CC3)cc2N1
InChIKey: OQBVUVUZTRKEGV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 369.4, ALogP 3.01, HBA 4, HBD 2, PSA 70.67, QED 0.87
Compound (SMILES): O=C1COc2ccc(NC(=O)C3CCN(c4cccc(Cl)c4)CC3)cc2N1
InChIKey: KQRVZKZPDUCBBG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 385.85, ALogP 3.53, HBA 4, HBD 2, PSA 70.67, QED 0.85
Compound (SMILES): O=C(COc1ccc2oc(-c3ccccc3)cc(=O)c2c1)Nc1ccccc1
InChIKey: PKMGSFYUCNVOOC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.39, ALogP 4.48, HBA 4, HBD 1, PSA 68.54, QED 0.56
Compound (SMILES): CSc1ccc(/C=C2\C=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIKey: NEQPIGQSLNSVDO-MDWZMJQESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 326.39, ALogP 4.96, HBA 2, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): C[C@H]1CCCC/C1=N/Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: RVFUOFXZGZMHQW-UXNQKTKSSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 47.24 nM (pChEMBL 7.329999923706055)
Descriptors: MW 303.41, ALogP 4.93, HBA 4, HBD 1, PSA 37.28, QED 0.82
Compound (SMILES): C[C@@H]1CCCC/C1=N/Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: RVFUOFXZGZMHQW-PFMFLNCGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 22.01 nM (pChEMBL 7.659999847412109)
Descriptors: MW 303.41, ALogP 4.93, HBA 4, HBD 1, PSA 37.28, QED 0.82
Compound (SMILES): C[C@H]1CCCC/C1=N/Nc1nc(-c2ccc(F)cc2F)cs1
InChIKey: GBSDYRSNVCORPF-JEPWKTLESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 36.06 nM (pChEMBL 7.440000057220459)
Descriptors: MW 321.4, ALogP 5.07, HBA 4, HBD 1, PSA 37.28, QED 0.8
Compound (SMILES): C[C@@H]1CCCC/C1=N/Nc1nc(-c2ccc(F)cc2F)cs1
InChIKey: GBSDYRSNVCORPF-JULGBPTESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 30.08 nM (pChEMBL 7.519999980926514)
Descriptors: MW 321.4, ALogP 5.07, HBA 4, HBD 1, PSA 37.28, QED 0.8
Compound (SMILES): C[C@H]1CCCC/C1=N/Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIKey: PSORHSVNOKESRG-WMEZLHQCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 16.58 nM (pChEMBL 7.78000020980835)
Descriptors: MW 330.41, ALogP 4.7, HBA 6, HBD 1, PSA 80.42, QED 0.65
Compound (SMILES): Cc1cc(CNc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)on1
InChIKey: MJQVDJSEAMOVCO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA expressed in Sf9 cells by amplified luminescent proximity assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 390.25, ALogP 3.49, HBA 7, HBD 3, PSA 104.55, QED 0.59
Compound (SMILES): Brc1cnc(NCc2ccccc2)nc1Nc1cc(C2CC2)[nH]n1
InChIKey: IZEZSPVHWUPXAH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R kinase domain (M954 to C1367 residues) un-phosphorylated apo-enzyme form expressed in baculovirus based expression system using poly-EY peptide incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 385.27, ALogP 4.2, HBA 5, HBD 3, PSA 78.52, QED 0.59
Compound (SMILES): COc1cccc(CNc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)c1
InChIKey: XSRNXUBVNYNCJC-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R kinase domain (M954 to C1367 residues) un-phosphorylated apo-enzyme form expressed in baculovirus based expression system using poly-EY peptide incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 415.3, ALogP 4.2, HBA 6, HBD 3, PSA 87.75, QED 0.54
Compound (SMILES): Cc1cccc(S(=O)(=O)NC(=O)NCCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1
InChIKey: CLHMNUWPSDCYOS-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase in presence of fructose-2,6-bisphosphate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.53, ALogP 0.98, HBA 6, HBD 4, PSA 150.54, QED 0.46
Compound (SMILES): Cc1cccc(S(=O)(=O)NC(=O)NCCCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1
InChIKey: VRVOXYZFKSPXFR-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase in presence of fructose-2,6-bisphosphate
Measurement: IC50 = 38530 nM (pChEMBL 4.409999847412109)
Descriptors: MW 468.56, ALogP 1.37, HBA 6, HBD 4, PSA 150.54, QED 0.43
Compound (SMILES): O=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc1
InChIKey: GTBCQFYKMQRRPD-ZEQRLZLVSA-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 421.92, ALogP 4.89, HBA 3, HBD 3, PSA 69.56, QED 0.53
Compound (SMILES): O=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CCC3)cc1
InChIKey: GAHCDAQSFPIJLO-DQEYMECFSA-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 > 100 nM (pChEMBL 7)
Descriptors: MW 435.95, ALogP 5.28, HBA 3, HBD 3, PSA 69.56, QED 0.46
Compound (SMILES): O=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)nc1
InChIKey: DTUBINNOYURNEY-GMAHTHKFSA-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 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 422.91, ALogP 4.28, HBA 4, HBD 3, PSA 82.45, QED 0.55
Compound (SMILES): O=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)s1
InChIKey: ASLXIOZFLLFQLE-PMACEKPBSA-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 427.95, ALogP 4.95, HBA 4, HBD 3, PSA 69.56, QED 0.52
Compound (SMILES): O=C(O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CC2
InChIKey: PLYWAKPAFSZPAL-HKUYNNGSSA-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 375.85, ALogP 2.98, HBA 4, HBD 3, PSA 78.79, QED 0.69
Compound (SMILES): Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=N/N1CCN(CCO)CC1
InChIKey: QHAHIGAQWUSAND-FJEPWZHXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in SF9 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 489.56, ALogP 2.28, HBA 10, HBD 3, PSA 120.72, QED 0.32
Compound (SMILES): COC[C@@H]1CCCN1/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1
InChIKey: ITVLSWHERKANSP-KANZSPMSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in SF9 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 474.54, ALogP 3.78, HBA 9, HBD 2, PSA 106.48, QED 0.37
Compound (SMILES): COC[C@H]1CCCN1/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1
InChIKey: ITVLSWHERKANSP-RWINEGRVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in SF9 cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 474.54, ALogP 3.78, HBA 9, HBD 2, PSA 106.48, QED 0.37
Compound (SMILES): CCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)Nc3cccc(OC)c3)c2)n1
InChIKey: IMXOZHDOGFUUPQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 452.52, ALogP 5.77, HBA 5, HBD 3, PSA 96.86, QED 0.3
Compound (SMILES): Cc1cccc(N2CCC(C(=O)Nc3ccc4c(c3)NC(=O)CO4)CC2)c1
InChIKey: LULQEEMGHQSVIL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 365.43, ALogP 3.18, HBA 4, HBD 2, PSA 70.67, QED 0.88
Compound (SMILES): O=C1COc2ccc(NC(=O)C3CCN(c4ccccc4F)CC3)cc2N1
InChIKey: YWXDULAFPNNZFR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 369.4, ALogP 3.01, HBA 4, HBD 2, PSA 70.67, QED 0.87
Compound (SMILES): O=C1COc2ccc(NC(=O)C3CCN(c4ccccc4Cl)CC3)cc2N1
InChIKey: DNXSXFMFHRARPK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 385.85, ALogP 3.53, HBA 4, HBD 2, PSA 70.67, QED 0.85
Compound (SMILES): O=C1COc2ccc(NC(=O)C3CCN(c4ccccc4Br)CC3)cc2N1
InChIKey: JKYZWCDVAWOHQP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 430.3, ALogP 3.64, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): C[C@@H]1CCCC/C1=N/Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIKey: PSORHSVNOKESRG-GMVXBXSFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 330.41, ALogP 4.7, HBA 6, HBD 1, PSA 80.42, QED 0.65
Compound (SMILES): C[C@H]1CCCC/C1=N/Nc1nc(-c2ccc(C#N)cc2)cs1
InChIKey: URFCVNLIHMXZAL-BMOWLENRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 63.02 nM (pChEMBL 7.199999809265137)
Descriptors: MW 310.43, ALogP 4.66, HBA 5, HBD 1, PSA 61.07, QED 0.84
Compound (SMILES): C[C@@H]1CCCC/C1=N/Nc1nc(-c2ccc(C#N)cc2)cs1
InChIKey: URFCVNLIHMXZAL-FWORZXNSSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 32.48 nM (pChEMBL 7.489999771118164)
Descriptors: MW 310.43, ALogP 4.66, HBA 5, HBD 1, PSA 61.07, QED 0.84
Compound (SMILES): Clc1ccccc1CNc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1
InChIKey: PGFQSOQKZDCUIL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R kinase domain (M954 to C1367 residues) un-phosphorylated apo-enzyme form expressed in baculovirus based expression system using poly-EY peptide incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 419.71, ALogP 4.85, HBA 5, HBD 3, PSA 78.52, QED 0.53
Compound (SMILES): COc1ccccc1CNc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1
InChIKey: OOBAQMLMJUYICG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R kinase domain (M954 to C1367 residues) un-phosphorylated apo-enzyme form expressed in baculovirus based expression system using poly-EY peptide incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 415.3, ALogP 4.2, HBA 6, HBD 3, PSA 87.75, QED 0.54
Compound (SMILES): Clc1ccc(CNc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIKey: SKSUFRGHAZAZHS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R kinase domain (M954 to C1367 residues) un-phosphorylated apo-enzyme form expressed in baculovirus based expression system using poly-EY peptide incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 419.71, ALogP 4.85, HBA 5, HBD 3, PSA 78.52, QED 0.53
Compound (SMILES): C[C@H](Nc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccccc1
InChIKey: UEBUEWAMMXNGMS-NSHDSACASA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R kinase domain (M954 to C1367 residues) un-phosphorylated apo-enzyme form expressed in baculovirus based expression system using poly-EY peptide incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 399.3, ALogP 4.76, HBA 5, HBD 3, PSA 78.52, QED 0.56
Compound (SMILES): O=C(NCCCCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: OJNQWDISEJKSNW-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase in presence of fructose-2,6-bisphosphate
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 523.42, ALogP 2.45, HBA 6, HBD 4, PSA 150.54, QED 0.37
Compound (SMILES): Cc1cccc(S(=O)(=O)NC(=O)NCCCCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1
InChIKey: OYSZHTIOWMAWFU-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase in presence of fructose-2,6-bisphosphate
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 482.58, ALogP 1.76, HBA 6, HBD 4, PSA 150.54, QED 0.4
Compound (SMILES): O=C(NCCCCCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: XAVDNDBFEDIDHP-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase in presence of fructose-2,6-bisphosphate
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 537.45, ALogP 2.84, HBA 6, HBD 4, PSA 150.54, QED 0.34
Compound (SMILES): Cc1cccc(S(=O)(=O)NC(=O)NCCCCCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1
InChIKey: XLPYVOTWAZIVLA-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase in presence of fructose-2,6-bisphosphate
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 496.61, ALogP 2.15, HBA 6, HBD 4, PSA 150.54, QED 0.37