lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCNc1ncnc2c1[nH]c1ccc(Cl)cc12
InChIKey: YZZGEZJZTYYZGG-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 317.82, ALogP 3.52, HBA 4, HBD 2, PSA 56.84, QED 0.73
Compound (SMILES): CN1CCN(c2ncnc3c2[nH]c2ccc(Cl)cc23)CC1
InChIKey: YVFMXQOVHCJUFX-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 301.78, ALogP 2.52, HBA 4, HBD 1, PSA 48.05, QED 0.75
Compound (SMILES): CC1(c2ccccc2)Nc2ccccc2-c2nc3ccccc3n21
InChIKey: LQFKPVQRHTZUFB-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 311.39, ALogP 4.85, HBA 3, HBD 1, PSA 29.85, QED 0.54
Compound (SMILES): COc1ccc(CCN2C(=O)c3[nH]nc(-c4cc(Cl)c(C)cc4O)c3C2c2ccccc2F)cc1
InChIKey: VPVZJFQMADAAFG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 491.95, ALogP 5.68, HBA 4, HBD 2, PSA 78.45, QED 0.36
Compound (SMILES): COc1cccc(C2(C)Nc3ccccc3-c3nc4ccccc4n32)c1
InChIKey: GOFKBYMLZNXKGI-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 341.41, ALogP 4.86, HBA 4, HBD 1, PSA 39.08, QED 0.57
Compound (SMILES): N#Cc1nc(Cc2cccc3ccccc23)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: LGNBLZYJZBTMFO-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 484.6, ALogP 6.2, HBA 5, HBD 0, PSA 56.3, QED 0.29
Compound (SMILES): CC(C)CNC(=O)c1c(N)n(CCc2ccccc2F)c2nc3ccccc3nc12
InChIKey: IJOORSDTADHPIO-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 405.48, ALogP 3.93, HBA 5, HBD 2, PSA 85.83, QED 0.51
Compound (SMILES): O=C(NNc1cc(N2CCCC2)nc(N2CCCC2)n1)c1ccccc1
InChIKey: SBIMKWJCWBQRSQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.44, ALogP 2.43, HBA 6, HBD 2, PSA 73.39, QED 0.81
Compound (SMILES): CC(C)(C)CC(C)(C)NCC(O)COc1ccc(Cl)cc1Cl
InChIKey: LGSFGFSFIHSWAC-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 348.31, ALogP 4.54, HBA 3, HBD 2, PSA 41.49, QED 0.76
Compound (SMILES): Cc1cccc(-n2ncc3c(O)nc(-n4nc(C)cc4NC(=O)c4cc5ccccc5o4)nc32)c1
InChIKey: DGDUVGYPWBZNBG-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 465.47, ALogP 4.32, HBA 9, HBD 2, PSA 123.89, QED 0.4
Compound (SMILES): Nc1ccn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: UHDGCWIWMRVCDJ-ZRTZXPPTSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 243.22, ALogP -2.56, HBA 8, HBD 4, PSA 130.83, QED 0.45
Compound (SMILES): COC(=O)c1ccc(Cl)c2c1C1C=CCC1C(c1cccc3ccccc13)N2
InChIKey: HWGSLBXHTZZQOT-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 389.88, ALogP 6.11, HBA 3, HBD 1, PSA 38.33, QED 0.42
Compound (SMILES): COc1ccc(C2c3ccc4ccccc4c3Oc3ncn(CCCn4ccnc4)c(=N)c32)cc1OC
InChIKey: CRBJTYVJVJERPH-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 493.57, ALogP 5.11, HBA 8, HBD 1, PSA 87.18, QED 0.33
Compound (SMILES): CN(N=O)C1=C(NC2CCCCC2)C(=O)c2ccccc2C1=O
InChIKey: QKVXPISYSQXMSA-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 313.36, ALogP 2.81, HBA 5, HBD 1, PSA 78.84, QED 0.68
Compound (SMILES): COc1[nH]c2ccc(F)cc2c1C(=O)OCC1CCN(CCNS(C)(=O)=O)CC1.NS(=O)(=O)O
InChIKey: VQJFDBXITIOGJM-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 95283.4 nM (pChEMBL 4.019999980926514)
Descriptors: MW 524.59
Compound (SMILES): CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2cc3c(cc2s1)OCCO3.Cl
InChIKey: GSEXHSHXNSWCKT-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 544.7, ALogP 3.84, HBA 8, HBD 0, PSA 92.28, QED 0.45
Compound (SMILES): CCc1ccc(Nc2nc(Nc3cccc(OC)c3)nc(N3CCOCC3)n2)cc1.Cl
InChIKey: JPZNCMQARVVZIU-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 406.49, ALogP 3.77, HBA 8, HBD 2, PSA 84.43, QED 0.61
Compound (SMILES): CCc1ccc(Nc2nc(Nc3ccc(OC)cc3)nc(N3CCCC3)n2)cc1.Cl
InChIKey: VHKZADOTCMTWQA-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 390.49, ALogP 4.53, HBA 7, HBD 2, PSA 75.2, QED 0.61
Compound (SMILES): C[C@H]1O[C@H]1P(=O)([O-])[O-].[Na+].[Na+]
InChIKey: QZIQJIKUVJMTDG-OTUWWBTESA-L
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 138.06, ALogP -0.09, HBA 2, HBD 2, PSA 70.06, QED 0.39
Compound (SMILES): CC(C)C1Nc2c(C(=O)[O-])cccc2C(Nc2ccccc2C(=O)[O-])C1(C)C.[K+].[K+]
InChIKey: FCHGHGQYUMGLPA-UHFFFAOYSA-L
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.46, ALogP 4.71, HBA 4, HBD 4, PSA 98.66, QED 0.6
Compound (SMILES): O=C([O-])CN(CCO)CCN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+]
InChIKey: WHNXAQZPEBNFBC-UHFFFAOYSA-K
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 278.26, ALogP -2.16, HBA 6, HBD 4, PSA 138.61, QED 0.33
Compound (SMILES): O=S(=O)([O-])c1ccc(-c2nnc(-c3ccccn3)nc2-c2ccc(S(=O)(=O)O)o2)o1.[Na+]
InChIKey: CGAHGMQKUPCZKN-UHFFFAOYSA-M
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 450.41, ALogP 1.95, HBA 10, HBD 2, PSA 186.58, QED 0.42
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)ccc1[O-].[Na+].[Na+]
InChIKey: DIKPXHUJZBKYHQ-UHFFFAOYSA-L
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.27, ALogP 1.75, HBA 8, HBD 2, PSA 160.88, QED 0.63
Compound (SMILES): C[C@@H]1c2ccccc2Cn2cc3c(c21)C(=O)c1cccc(O[P@@](=O)([O-])OCc2ccccc2)c1C3=O.[Na+]
InChIKey: PSOVPQYKBDYKJN-UNTBIKODSA-M
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 499.46, ALogP 5.47, HBA 6, HBD 1, PSA 94.83, QED 0.32
Compound (SMILES): O=S(=O)([O-])c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)[O-])cc2c1.[Na+].[Na+]
InChIKey: LNXMADNIUWFTPP-UHFFFAOYSA-L
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 474.86, ALogP 3.52, HBA 9, HBD 5, PSA 194.15, QED 0.28
Compound (SMILES): CC(C)C[C@H](NP(=O)([O-])O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Na+].[Na+]
InChIKey: OQKHVXFOYFBMDJ-ODIUWQMJSA-L
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus thermolysin using FA-Fly-Leu-NH2 as substrate at pH 7.5 after 15 mins by Henderson plot analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 543.51, ALogP 0.23, HBA 8, HBD 8, PSA 210.67, QED 0.18
Compound (SMILES): CC(C)(O)c1nc(-c2cccc3c2N(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)Cc2ccc(C(F)(F)F)nc2N3)no1
InChIKey: WQQNCCUPGPFWOI-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]-dY-peptide from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by by liquid scintillation counting
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 615.51, ALogP 5.73, HBA 9, HBD 2, PSA 130.68, QED 0.27
Compound (SMILES): CC(C)(O)c1nc(C(C)(C)c2cccc3c2N(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)Cc2ccc(C(F)(F)F)nc2N3)no1
InChIKey: IOPRPZOVTGPGQA-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 expressed in human HEK293AEQ cells measured for 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 657.59, ALogP 6.39, HBA 9, HBD 2, PSA 130.68, QED 0.23
Compound (SMILES): CC(C)(O)c1nc(C2(c3cccc4c3N(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)Cc3ccc(C(F)(F)F)nc3N4)CCC2)no1
InChIKey: AODCQIBERISBGK-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 expressed in human HEK293AEQ cells measured for 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 669.6, ALogP 6.53, HBA 9, HBD 2, PSA 130.68, QED 0.22
Compound (SMILES): CC(C)(C(N)=O)c1cccc2c1N(S(=O)(=O)c1ccc(OC(F)(F)F)cc1)Cc1ccc(C(F)(F)F)nc1N2
InChIKey: NBKUBOVNSGCPCY-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 expressed in human HEK293AEQ cells measured for 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 574.5, ALogP 5.21, HBA 6, HBD 2, PSA 114.62, QED 0.4
Compound (SMILES): NC(=O)C1(c2cccc3c2N(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)Cc2ccc(C(F)(F)F)nc2N3)CCC1
InChIKey: PWTPGXHAPNAWJN-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 expressed in human HEK293AEQ cells measured for 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 586.51, ALogP 5.36, HBA 6, HBD 2, PSA 114.62, QED 0.39
Compound (SMILES): CNC(=O)C1(c2cccc3c2N(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)Cc2ccc(C(F)(F)F)nc2N3)CCC1
InChIKey: JQNQSUZSXLYJGX-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 expressed in human HEK293AEQ cells measured for 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 600.54, ALogP 5.62, HBA 6, HBD 2, PSA 100.63, QED 0.37
Compound (SMILES): CCn1cc(NC(=O)Cc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2OC)cn1
InChIKey: CZSOWVHBIBQBJU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 690 nM (pChEMBL 6.160999774932861)
Descriptors: MW 463.49, ALogP 3.85, HBA 9, HBD 1, PSA 109.62, QED 0.4
Compound (SMILES): CCn1cc(NC(=O)Cc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)c(OC)c2)cn1
InChIKey: UWVDXAWRKPGZLT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 4773 nM (pChEMBL 5.320000171661377)
Descriptors: MW 463.49, ALogP 3.85, HBA 9, HBD 1, PSA 109.62, QED 0.4
Compound (SMILES): CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cc2OC)cn1
InChIKey: NDZHXVIMTDMQGZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 462.51, ALogP 4.45, HBA 8, HBD 1, PSA 96.73, QED 0.39
Compound (SMILES): CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)ccc34)cc2OC)cn1
InChIKey: INFXGMKRYCEOFJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 432.48, ALogP 4.44, HBA 7, HBD 1, PSA 87.5, QED 0.44
Compound (SMILES): CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4ccc(OC)cc34)cc2OC)cn1
InChIKey: NSTFTWHSPRGGFB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 2073 nM (pChEMBL 5.679999828338623)
Descriptors: MW 432.48, ALogP 4.44, HBA 7, HBD 1, PSA 87.5, QED 0.44
Compound (SMILES): CNC[C@H](C[C@@H]1CCCOC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1
InChIKey: GCNDDOJRCKHYLZ-ZXHYAQOVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DABCYL-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate for 60 mins by fluorimetry
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 525.09, ALogP 3.58, HBA 6, HBD 3, PSA 101.16, QED 0.38
Compound (SMILES): CNC[C@@H](NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1)[C@@H](O)C1CCCCC1
InChIKey: GOOZHZPTJHCQEV-VGCGRUFVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using H-Asp-Arg-Val-Tyr-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Asn-OH as substrate assessed as formation of angiotensin1 product after 2 hrs by competive radioimmunoassay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 539.12, ALogP 3.7, HBA 6, HBD 4, PSA 112.16, QED 0.32
Compound (SMILES): CNC[C@H](CC1CCOCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1
InChIKey: PNDYJPUJHZPECK-NHTMILBNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using H-Asp-Arg-Val-Tyr-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Asn-OH as substrate assessed as formation of angiotensin1 product after 2 hrs by competive radioimmunoassay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 525.09, ALogP 3.58, HBA 6, HBD 3, PSA 101.16, QED 0.38
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)cc1)N[C@@H](CO)c1ccccc1
InChIKey: WDTFYYZHMRBVHK-IBGZPJMESA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 333.39, ALogP 3.6, HBA 3, HBD 3, PSA 74.25, QED 0.67
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)cc1)N[C@H](CO)c1ccccc1
InChIKey: WDTFYYZHMRBVHK-LJQANCHMSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 by ELISA
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 333.39, ALogP 3.6, HBA 3, HBD 3, PSA 74.25, QED 0.67
Compound (SMILES): CCN(CC)CC.S=C(S)Nc1ccccc1
InChIKey: UUSCFBLCKYXMEM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 169.27, ALogP 2.31, HBA 1, HBD 2, PSA 12.03, QED 0.49
Compound (SMILES): S=C([S-])NN1CCOCC1.[K+]
InChIKey: BAUKDOWGIXJRLA-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 178.28, ALogP 0.04, HBA 3, HBD 2, PSA 24.5, QED 0.44
Compound (SMILES): CN1CCN(NC(=S)[S-])CC1.[K+]
InChIKey: WYIPUCNJSBMGKJ-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 191.32, ALogP -0.05, HBA 3, HBD 2, PSA 18.51, QED 0.45
Compound (SMILES): CCC(C)NC(=S)[S-].[K+]
InChIKey: BDQTWKJZSWNKAL-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 149.28, ALogP 1.59, HBA 1, HBD 2, PSA 12.03, QED 0.46
Compound (SMILES): S=C([S-])NCCN1CCOCC1.[K+]
InChIKey: JUNCXRPXPUEZCJ-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 206.34, ALogP 0.12, HBA 3, HBD 2, PSA 24.5, QED 0.51
Compound (SMILES): S=C([S-])NCCN(CCNC(=S)[S-])CCNC(=S)[S-].[K+].[K+].[K+]
InChIKey: KYRJYJKFCFHIQV-UHFFFAOYSA-K
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 374.67, ALogP 0.7, HBA 4, HBD 6, PSA 39.33, QED 0.26
Compound (SMILES): S=C([S-])NCc1ccccc1.[Na+]
InChIKey: XVKPYTQNRNMGEQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 183.3, ALogP 1.99, HBA 1, HBD 2, PSA 12.03, QED 0.54
Compound (SMILES): CCN(CC)CC.S=C(S)NCc1ccncc1
InChIKey: RGUPHJRBKJLCPV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 184.29, ALogP 1.39, HBA 2, HBD 2, PSA 24.92, QED 0.54
Compound (SMILES): S=C([S-])NCCN1CCCCC1.[K+]
InChIKey: TYXLLJRCJVAQCM-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 204.36, ALogP 1.28, HBA 2, HBD 2, PSA 15.27, QED 0.53
Compound (SMILES): CCN(CC)CC.S=C(S)Nc1nccs1
InChIKey: BAUDWVIJAFXHAF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 176.29, ALogP 1.77, HBA 3, HBD 2, PSA 24.92, QED 0.5
Compound (SMILES): O=C([O-])CNC(=S)[S-].[K+].[K+]
InChIKey: LYSMNHVKGWSCFP-UHFFFAOYSA-L
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 57.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 151.21, ALogP -0.12, HBA 2, HBD 3, PSA 49.33, QED 0.38
Compound (SMILES): Cc1cc(CC(OC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)c2cc(C(=O)N(C)C)cc(Cl)n2)cc2cn[nH]c12
InChIKey: WIMRLWDCZGGABN-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production in presence of plasma
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 613.12, ALogP 5.76, HBA 6, HBD 2, PSA 124.28, QED 0.23
Compound (SMILES): Cc1cc(CC(OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c2cc(C(=O)N(C)C)cc(Cl)n2)cc2cn[nH]c12
InChIKey: CUCSRSSYJJNZFT-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-CGRP from CGRP receptor in human SK-N-MC cells
Measurement: Ki = 0.071 nM (pChEMBL 10.149999618530273)
Descriptors: MW 603.08, ALogP 4.42, HBA 8, HBD 2, PSA 142.1, QED 0.27
Compound (SMILES): CNC(=O)/C=C/c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12
InChIKey: HCKGGEPGRAIKER-DHZHZOJOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation expressed in mouse NIH3T3 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 457.56, ALogP 5.26, HBA 5, HBD 4, PSA 109.14, QED 0.31
Compound (SMILES): CNC(=O)c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12
InChIKey: JBKRHKORBCTVLD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation expressed in mouse NIH3T3 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 431.52, ALogP 4.86, HBA 5, HBD 4, PSA 109.14, QED 0.37
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5ccoc5)cnc(N)c34)cc2)c1
InChIKey: GBOGGRLNGKRGBK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation expressed in mouse NIH3T3 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 440.53, ALogP 6.76, HBA 5, HBD 3, PSA 93.18, QED 0.29
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5ccsc5)cnc(N)c34)cc2)c1
InChIKey: ALBFRPATCDNTBG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation expressed in mouse NIH3T3 cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 456.6, ALogP 7.23, HBA 5, HBD 3, PSA 80.04, QED 0.27
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cc[nH]c5)cnc(N)c34)cc2)c1
InChIKey: MYMJRZXUXNYPIX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation expressed in mouse NIH3T3 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 439.54, ALogP 6.49, HBA 4, HBD 4, PSA 95.83, QED 0.26
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cc[nH]n5)cnc(N)c34)cc2)c1
InChIKey: PQYSCCATMNNHGY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation expressed in mouse NIH3T3 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 440.53, ALogP 5.89, HBA 5, HBD 4, PSA 108.72, QED 0.28
Compound (SMILES): C[C@]12Cc3cnn(C4CCCCC4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2ccccc2s1
InChIKey: KUMGTBGROMVGKD-NRXNADSASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at human glucocorticoid receptor in cells co-expressing GRE by luciferase reporter gene assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 617.88, ALogP 7.24, HBA 8, HBD 2, PSA 88.24, QED 0.29
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2ccccc2s1
InChIKey: YSTDEJVKXSCNLA-NRXNADSASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HepG2 cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 629.82, ALogP 6.87, HBA 8, HBD 2, PSA 88.24, QED 0.23
Compound (SMILES): Cn1c(SCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=Cc6c(cnn6-c6ccc(F)cc6)C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)nc2ccccc21
InChIKey: QHILRTFKQNJNNQ-BVNXUOMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HepG2 cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 88.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 626.8, ALogP 6.14, HBA 8, HBD 2, PSA 93.17, QED 0.26
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1ccc2ccccc2c1
InChIKey: KCFKRXFXWZNIRN-FWTLZLCQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HepG2 cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 622.81, ALogP 7.41, HBA 6, HBD 2, PSA 75.35, QED 0.23
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COc1ccc2ccccc2c1
InChIKey: OUOOTSFAUFNOLK-FWTLZLCQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HepG2 cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 606.74, ALogP 6.7, HBA 6, HBD 2, PSA 84.58, QED 0.26
Compound (SMILES): Cc1cn2c(-c3cnn(Cc4noc(-c5ccccc5)n4)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: GTOODCHETFUUMC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase in human HCT116 cells assessed as inhibition of histone H3 phosphorylation incubated for 1 hr by Hoechst 33342 staining based microscopic analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 552.67, ALogP 5.19, HBA 12, HBD 1, PSA 115.09, QED 0.27
Compound (SMILES): Cc1cn2c(-c3cnn(Cc4nc(-c5ccccc5)c[nH]4)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: RQUYVPRGCIDFDN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase in human HCT116 cells assessed as inhibition of histone H3 phosphorylation incubated for 1 hr by Hoechst 33342 staining based microscopic analysis
Measurement: EC50 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 550.7, ALogP 5.53, HBA 10, HBD 2, PSA 104.85, QED 0.26
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)NCc4ccccc4F)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: ULAVUYGQHLPDHT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase in human HCT116 cells assessed as inhibition of histone H3 phosphorylation incubated for 1 hr by Hoechst 33342 staining based microscopic analysis
Measurement: EC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 559.68, ALogP 4.54, HBA 10, HBD 2, PSA 105.27, QED 0.27
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)NCc4cccc(F)c4)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: HNEQLTHWJIJIPZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase in human HCT116 cells assessed as inhibition of histone H3 phosphorylation incubated for 1 hr by Hoechst 33342 staining based microscopic analysis
Measurement: EC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 559.68, ALogP 4.54, HBA 10, HBD 2, PSA 105.27, QED 0.27
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)NCc4ccc(F)cc4)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: PDBLNPBHCGQRPM-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase in human HCT116 cells assessed as inhibition of histone H3 phosphorylation incubated for 1 hr by Hoechst 33342 staining based microscopic analysis
Measurement: EC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 559.68, ALogP 4.54, HBA 10, HBD 2, PSA 105.27, QED 0.27
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)NCc4cccc(F)c4F)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: TTXUUHWJDGZPDA-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase in human HCT116 cells assessed as inhibition of histone H3 phosphorylation incubated for 1 hr by Hoechst 33342 staining based microscopic analysis
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 577.67, ALogP 4.68, HBA 10, HBD 2, PSA 105.27, QED 0.26
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)NCc4cc(F)cc(F)c4)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: BFSIRYBEOWYNCV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase in human HCT116 cells assessed as inhibition of histone H3 phosphorylation incubated for 1 hr by Hoechst 33342 staining based microscopic analysis
Measurement: EC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 577.67, ALogP 4.68, HBA 10, HBD 2, PSA 105.27, QED 0.26
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)NCc4cccc(C(F)(F)F)c4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: ZFTVPSJPUDCIHD-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase in human HCT116 cells assessed as inhibition of histone H3 phosphorylation incubated for 1 hr by Hoechst 33342 staining based microscopic analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 623.71, ALogP 5.67, HBA 10, HBD 2, PSA 105.27, QED 0.22
Compound (SMILES): COc1cccc(CNC(=O)Cn2cc(-c3cnc4c(Nc5cc(CN6CCCC(C)C6)ns5)nc(C)cn34)cn2)c1
InChIKey: GANVFRXETVPEAB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase in human HCT116 cells assessed as inhibition of histone H3 phosphorylation incubated for 1 hr by Hoechst 33342 staining based microscopic analysis
Measurement: EC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 585.74, ALogP 4.66, HBA 11, HBD 2, PSA 114.5, QED 0.24
Compound (SMILES): NC[C@H]1C[C@@H]1c1cc(F)ccc1OCC1CC1
InChIKey: PEJDRJDQIFVYTC-PWSUYJOCSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux measured every sec for 3 mins by FLIPR assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 235.3, ALogP 2.68, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(F)ccc34)cc2OC)cn1
InChIKey: MPZNWDCJFYRKFH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 4282 nM (pChEMBL 5.369999885559082)
Descriptors: MW 420.44, ALogP 4.57, HBA 6, HBD 1, PSA 78.27, QED 0.47
Compound (SMILES): CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4ccc(F)cc34)cc2OC)cn1
InChIKey: VCWSLEWLUZQPBS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 4066 nM (pChEMBL 5.389999866485596)
Descriptors: MW 420.44, ALogP 4.57, HBA 6, HBD 1, PSA 78.27, QED 0.47
Compound (SMILES): COc1ccc2c(Oc3ccc(CC(=O)Nc4ncc(C)s4)c(OC)c3)ccnc2c1
InChIKey: OZIZBAWFMYRHDD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 435.51, ALogP 4.99, HBA 7, HBD 1, PSA 82.57, QED 0.44
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1CC(=O)Nc1noc(C)c1C
InChIKey: CLNJNVQBKCEOLA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 463.49, ALogP 4.84, HBA 8, HBD 1, PSA 104.94, QED 0.4
Compound (SMILES): COc1ccc2c(Oc3ccc(CC(=O)Nc4noc(C)c4C)c(OC)c3)ccnc2c1
InChIKey: OQLVVMGCNQOROZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 1624 nM (pChEMBL 5.789999961853027)
Descriptors: MW 433.46, ALogP 4.83, HBA 7, HBD 1, PSA 95.71, QED 0.45
Compound (SMILES): COc1ccc2nccc(Oc3ccc(CC(=O)Nc4noc(C)c4C)c(OC)c3)c2c1
InChIKey: IFPFJZIFITZNRW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 433.46, ALogP 4.83, HBA 7, HBD 1, PSA 95.71, QED 0.45
Compound (SMILES): COc1cc(Oc2ccnc3cc(F)ccc23)ccc1CC(=O)Nc1noc(C)c1C
InChIKey: KHQIHWMLBYCIHB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 421.43, ALogP 4.96, HBA 6, HBD 1, PSA 86.48, QED 0.47
Compound (SMILES): COc1cc(Oc2ccnc3ccc(F)cc23)ccc1CC(=O)Nc1noc(C)c1C
InChIKey: JRWDTEMXRPOSNU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 421.43, ALogP 4.96, HBA 6, HBD 1, PSA 86.48, QED 0.47
Compound (SMILES): CCc1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)ccc34)cc2OC)no1
InChIKey: SXAVOOSGLYHVJW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 433.46, ALogP 4.78, HBA 7, HBD 1, PSA 95.71, QED 0.43
Compound (SMILES): COc1ccc2c(Oc3ccc(CC(=O)Nc4n[nH]c(C)c4C)c(OC)c3)ccnc2c1
InChIKey: DBDUMMKYYKJJID-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 432.48, ALogP 4.57, HBA 6, HBD 2, PSA 98.36, QED 0.44
Compound (SMILES): CCc1c[nH]nc1NC(=O)Cc1ccc(Oc2ccnc3cc(OC)ccc23)cc1OC
InChIKey: BZAOYXZLPUIEJZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 1277 nM (pChEMBL 5.889999866485596)
Descriptors: MW 432.48, ALogP 4.51, HBA 6, HBD 2, PSA 98.36, QED 0.43
Compound (SMILES): CCc1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cc2OC)n[nH]1
InChIKey: SDLZNEBGHGGFNW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 462.51, ALogP 4.52, HBA 7, HBD 2, PSA 107.59, QED 0.38
Compound (SMILES): CCc1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)ccc34)cc2OC)n[nH]1
InChIKey: OFGUFFNSCXNTNV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 432.48, ALogP 4.51, HBA 6, HBD 2, PSA 98.36, QED 0.43
Compound (SMILES): COc1cc(Oc2ncnc3cc(OC)c(OC)cc23)ccc1CC(=O)Nc1cn(C)nc1C
InChIKey: XBROJUXHWFXTOG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 463.49, ALogP 3.67, HBA 9, HBD 1, PSA 109.62, QED 0.42
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1CC(=O)Nc1cn(C)nc1C
InChIKey: YKRJUNOOAMJFCU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 3954 nM (pChEMBL 5.400000095367432)
Descriptors: MW 462.51, ALogP 4.28, HBA 8, HBD 1, PSA 96.73, QED 0.42
Compound (SMILES): COc1ccc2c(Oc3ccc(CC(=O)Nc4cn(C)nc4C)c(OC)c3)ccnc2c1
InChIKey: YYPVGQBXTJNGFW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 10990 nM (pChEMBL 4.960000038146973)
Descriptors: MW 432.48, ALogP 4.27, HBA 7, HBD 1, PSA 87.5, QED 0.47
Compound (SMILES): COc1cc2nccc(Oc3ccc(CC(=O)Nc4cn(C)nc4C)cc3)c2cc1OC
InChIKey: LJZDAUHIEXUPMS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 432.48, ALogP 4.27, HBA 7, HBD 1, PSA 87.5, QED 0.47
Compound (SMILES): COc1ccc2c(Oc3ccc(CC(=O)Nc4cnn(C)c4C)c(OC)c3)ccnc2c1
InChIKey: YQVZJSYFTHDUNC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 432.48, ALogP 4.27, HBA 7, HBD 1, PSA 87.5, QED 0.47
Compound (SMILES): COc1ccc2c(Oc3ccc(CC(=O)Nc4cnn(C)c4)c(OC)c3)ccnc2c1
InChIKey: MUWXXFVRGSATHH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 2481 nM (pChEMBL 5.610000133514404)
Descriptors: MW 418.45, ALogP 3.96, HBA 7, HBD 1, PSA 87.5, QED 0.49
Compound (SMILES): COc1ccc2c(Oc3ccc(CC(=O)Nc4cc(C)nn4C)c(OC)c3)ccnc2c1
InChIKey: QLGPUCHJSSSJAW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 432.48, ALogP 4.27, HBA 7, HBD 1, PSA 87.5, QED 0.47
Compound (SMILES): COc1ccc2c(Oc3ccc(CC(=O)Nc4cc(C)cc(CN(C)C)c4)c(OC)c3)ccnc2c1
InChIKey: QAQWRVQXBRITDM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 485.58, ALogP 5.6, HBA 6, HBD 1, PSA 72.92, QED 0.33
Compound (SMILES): CCn1cc(NC(=O)Cc2ncc(Oc3ccnc4cc(OC)ccc34)cc2OC)cn1
InChIKey: QZXMREJVHYOFOD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 4718 nM (pChEMBL 5.329999923706055)
Descriptors: MW 433.47, ALogP 3.84, HBA 8, HBD 1, PSA 100.39, QED 0.45
Compound (SMILES): COc1ccc2c(Oc3cnc(CC(=O)Nc4cn(C)nc4C)c(OC)c3)ccnc2c1
InChIKey: FSFLUUXFGRLPMG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 433.47, ALogP 3.66, HBA 8, HBD 1, PSA 100.39, QED 0.47
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NCc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)[C@H](O)[C@H](C)O1
InChIKey: WGLAPUDCSHXKJZ-BLQQQYGCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cell nuclear extract using Fluor de Lys as substrate after 15 mins by fluorometric analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 803.86, ALogP 3.64, HBA 14, HBD 8, PSA 250.28, QED 0.04
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NCc2ccc(-c3cn(CCCCCC(=O)NO)nn3)cc2)[C@H](O)[C@H](C)O1
InChIKey: HVOKYJBVRMOEJD-SHNXHHRMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cell nuclear extract using Fluor de Lys as substrate after 15 mins by fluorometric analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 813.86, ALogP 3.18, HBA 16, HBD 7, PSA 251.89, QED 0.04
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NCc2ccc(-c3cn(CCCCCCC(=O)NO)nn3)cc2)[C@H](O)[C@H](C)O1
InChIKey: HXDNSJMGYHOEPI-NCPLOYRMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cell nuclear extract using Fluor de Lys as substrate after 15 mins by fluorometric analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 827.89, ALogP 3.57, HBA 16, HBD 7, PSA 251.89, QED 0.03
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NCc2ccc(-c3cn(CCCCCCCC(=O)NO)nn3)cc2)[C@H](O)[C@H](C)O1
InChIKey: FXLZXOUIRJSQRG-OFWOZGGXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cell nuclear extract using Fluor de Lys as substrate after 15 mins by fluorometric analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 841.91, ALogP 3.96, HBA 16, HBD 7, PSA 251.89, QED 0.03
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(C)cc4)C3)n2)cc(OC)c1OC
InChIKey: BAQAWVMHTOQJCI-FQEVSTJZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK cytoplasmic domain (1058 to 1620) expressed in SF9 cells using Biotin-Ahx- EQEDEPEGIYGVLF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 491.59, ALogP 4.09, HBA 8, HBD 2, PSA 97.84, QED 0.46
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4cccc(OC(F)(F)F)c4)C3)n2)cc(OC)c1OC
InChIKey: LDRVTAIULYJYRP-SFHVURJKSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK phosphorylation in human Karpas-299 cells after 1 hr
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 561.56, ALogP 4.68, HBA 9, HBD 2, PSA 107.07, QED 0.37
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)cc1
InChIKey: LUWILVRLYFAKPQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor membrane fractions
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 436.55, ALogP 5.04, HBA 4, HBD 2, PSA 88.4, QED 0.69
Compound (SMILES): O=C(O)Cc1cccc(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)c1
InChIKey: AHSRHMMHWWWQOE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor membrane fractions
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 450.58, ALogP 4.97, HBA 4, HBD 2, PSA 88.4, QED 0.65
Compound (SMILES): O=C(O)Cc1ccc(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)cc1
InChIKey: VGPHZQSTCRIBBO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor membrane fractions
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 450.58, ALogP 4.97, HBA 4, HBD 2, PSA 88.4, QED 0.65