lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCNc1ncnc2c1[nH]c1ccc(Cl)cc12
InChIKey: YZZGEZJZTYYZGG-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 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: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. 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: 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 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: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 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: 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 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: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. 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: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. 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: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 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: 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 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: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. 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: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
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: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. 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: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. 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: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. 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: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
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: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
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-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 = 47700 nM (pChEMBL 4.320000171661377)
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-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G 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): O=C(O)C1=C/C(=C(/c2ccccc2)c2cc(C(=O)[O-])c(O)c3ccccc23)c2ccccc2C1=O.[Na+]
InChIKey: MHDPEMTVXWNYAP-OSMRDGEFSA-M
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 462.46, ALogP 5.41, HBA 4, HBD 3, PSA 111.9, QED 0.35
Compound (SMILES): C[C@H]1O[C@H]1P(=O)([O-])[O-].[Na+].[Na+]
InChIKey: QZIQJIKUVJMTDG-OTUWWBTESA-L
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8.9 nM (pChEMBL 8.050000190734863)
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: 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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 382.46, ALogP 4.71, HBA 4, HBD 4, PSA 98.66, QED 0.6
Compound (SMILES): CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(C)c(CC(=O)[O-])s3)CS[C@H]12)c1csc(N)n1.[Na+].[Na+]
InChIKey: WBOBLQIRACJNPA-QQFCNTMUSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 584.68, ALogP 1, HBA 13, HBD 4, PSA 197.4, QED 0.13
Compound (SMILES): O=C([O-])CN(CCO)CCN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+]
InChIKey: WHNXAQZPEBNFBC-UHFFFAOYSA-K
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
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: 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 = 2818.4 nM (pChEMBL 5.550000190734863)
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: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
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: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
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: 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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 474.86, ALogP 3.52, HBA 9, HBD 5, PSA 194.15, QED 0.28
Compound (SMILES): O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+]
InChIKey: IINNWAYUJNWZRM-UHFFFAOYSA-L
Target: Histone-lysine N-methyltransferase, H3 lysine-36 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L73
Assay: Inhibition of NSD1-SET (unknown origin)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 835.89, ALogP 6.39, HBA 4, HBD 2, PSA 87.74, QED 0.18
Compound (SMILES): CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c(=O)[nH]n3C)CSC12)c1csc(N)n1.O.[Na+]
InChIKey: GSFNZSQZXKBTJB-UHFFFAOYSA-M
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 2893 nM (pChEMBL 5.539999961853027)
Descriptors: MW 554.59, ALogP -1.61, HBA 14, HBD 4, PSA 214.96, QED 0.1
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: Binding affinity to Bacillus thermoproteolyticus thermolysin at pH 7.5 after 15 mins by fluorescence spectrophotometry
Measurement: Kd = 32 nM (pChEMBL 7.5)
Descriptors: MW 543.51, ALogP 0.23, HBA 8, HBD 8, PSA 210.67, QED 0.18
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.[Na+]
InChIKey: YAERYJYXPRIDTO-HRHHVWJRSA-M
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 483.72, ALogP 4.43, HBA 4, HBD 3, PSA 103.7, QED 0.46
Compound (SMILES): CC(C)=CCC1=C([O-])C(=O)c2ccccc2C1=O.[Na+]
InChIKey: VNHLNCYIDZIDTD-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH using dihydroorotate as substrate and CoQ6 as co-substrate by DCIP dye based analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 242.27, ALogP 3.23, HBA 3, HBD 1, PSA 54.37, QED 0.81
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), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293AEQ cells assessed as bioluminescence for 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
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), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in human HEK293AEQ cells measured for 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
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), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in human HEK293AEQ cells measured for 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
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), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in human HEK293AEQ cells measured for 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
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), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in human HEK293AEQ cells measured for 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
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), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in human HEK293AEQ cells measured for 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
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: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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: 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 4.44, 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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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 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 = 2.7 nM (pChEMBL 8.569999694824219)
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 renin in human plasma assessed as formation of angiotensin1 product after 90 mins by competitive radioimmunoassay
Measurement: IC50 = 1.06 nM (pChEMBL 8.970000267028809)
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 renin in human plasma assessed as formation of angiotensin1 product after 90 mins by competitive radioimmunoassay
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 525.09, ALogP 3.58, HBA 6, HBD 3, PSA 101.16, QED 0.38
Compound (SMILES): O=C(Nc1ccncc1)c1cnccc1-c1ccc(F)cc1
InChIKey: WPKTZBKLOXQAHV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 after 1 hr by FRET-based enzyme-coupled assay
Measurement: IC50 > 400000 nM (pChEMBL 3.3980000019073486)
Descriptors: MW 293.3, ALogP 3.54, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(Nc1ccncc1)c1cncc(-c2ccc(F)cc2)c1
InChIKey: GLVLVGGGACFIIY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 after 1 hr by FRET-based enzyme-coupled assay
Measurement: IC50 > 400000 nM (pChEMBL 3.3980000019073486)
Descriptors: MW 293.3, ALogP 3.54, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CN(C)C(=O)Nc1ccc2[nH]ncc2c1
InChIKey: VRTSOZFXYQSPEK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human His-puritin-tagged ROCK1 expressed in Sf9 cells after 1 hr by FRET-based enzyme-coupled assay
Measurement: IC50 = 59100 nM (pChEMBL 4.230000019073486)
Descriptors: MW 204.23, ALogP 1.66, HBA 2, HBD 2, PSA 61.02, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2[nH]ncc2c1
InChIKey: WQCFQGCVNLNBRH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human His-puritin-tagged ROCK1 expressed in Sf9 cells after 1 hr by FRET-based enzyme-coupled assay
Measurement: IC50 = 157100 nM (pChEMBL 3.799999952316284)
Descriptors: MW 252.28, ALogP 3.21, HBA 2, HBD 3, PSA 69.81, QED 0.66
Compound (SMILES): CN(CCc1ccccc1)C(=O)Nc1ccc2[nH]ncc2c1
InChIKey: DYFQIDVRXGZYCT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human His-puritin-tagged ROCK1 expressed in Sf9 cells after 1 hr by FRET-based enzyme-coupled assay
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 294.36, ALogP 3.27, HBA 2, HBD 2, PSA 61.02, QED 0.78
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)N[C@H](CO)Cc1ccccc1
InChIKey: HRUSHJHVNFDTLY-HNNXBMFYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human His-puritin-tagged ROCK1 expressed in Sf9 cells after 1 hr by FRET-based enzyme-coupled assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 310.36, ALogP 2.29, HBA 3, HBD 4, PSA 90.04, QED 0.58
Compound (SMILES): O=C(NCC(O)c1ccccc1)Nc1ccc2[nH]ncc2c1
InChIKey: RAQQGZQRWIOKRW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human His-puritin-tagged ROCK1 expressed in Sf9 cells after 1 hr by FRET-based enzyme-coupled assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 296.33, ALogP 2.42, HBA 3, HBD 4, PSA 90.04, QED 0.6
Compound (SMILES): COc1ccc(CCNC(=O)Nc2ccc3[nH]ncc3c2)cc1
InChIKey: KJQBGORTXYGZGC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human His-puritin-tagged ROCK1 expressed in Sf9 cells after 1 hr by FRET-based enzyme-coupled assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 310.36, ALogP 2.94, HBA 3, HBD 3, PSA 79.04, QED 0.68
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)Nc1ccc2[nH]ncc2c1
InChIKey: OMZOSZCBUJIGIG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human His-puritin-tagged ROCK1 expressed in Sf9 cells after 1 hr by FRET-based enzyme-coupled assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 314.78, ALogP 3.58, HBA 2, HBD 3, PSA 69.81, QED 0.69
Compound (SMILES): O=C(NCCc1ccccc1)Nc1ccc2[nH]ncc2c1
InChIKey: XEZOXLSEWZHMQY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 after 1 hr by FRET-based enzyme-coupled assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 280.33, ALogP 2.93, HBA 2, HBD 3, PSA 69.81, QED 0.69
Compound (SMILES): O=C(NCCCc1ccccc1)Nc1ccc2[nH]ncc2c1
InChIKey: WNUHXXHPBJTMSD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human His-puritin-tagged ROCK1 expressed in Sf9 cells after 1 hr by FRET-based enzyme-coupled assay
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 294.36, ALogP 3.32, HBA 2, HBD 3, PSA 69.81, QED 0.63
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccc(-c2ccncc2)cc1
InChIKey: NODYRSOUXLOPQA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human His-puritin-tagged ROCK1 expressed in Sf9 cells after 1 hr by FRET-based enzyme-coupled assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 303.37, ALogP 4.07, HBA 2, HBD 2, PSA 54.02, QED 0.76
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 His-puritin-tagged ROCK1 expressed in Sf9 cells after 1 hr by FRET-based enzyme-coupled assay
Measurement: IC50 = 9070 nM (pChEMBL 5.039999961853027)
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 His-puritin-tagged ROCK1 expressed in Sf9 cells after 1 hr by FRET-based enzyme-coupled assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 333.39, ALogP 3.6, HBA 3, HBD 3, PSA 74.25, QED 0.67
Compound (SMILES): O=C(NCCc1ccccc1)Nc1ccc(-c2ccncc2)cc1
InChIKey: DXROFJODNNFSMZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 after 1 hr by FRET-based enzyme-coupled assay
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.39, ALogP 4.11, HBA 2, HBD 2, PSA 54.02, QED 0.74
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)cc1)N[C@@H](CO)Cc1ccccc1
InChIKey: SRRAUFVOVSRECG-HXUWFJFHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 after 1 hr by FRET-based enzyme-coupled assay
Measurement: IC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 347.42, ALogP 3.47, HBA 3, HBD 3, PSA 74.25, QED 0.64
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)cc1)N[C@H](CO)Cc1ccccc1
InChIKey: SRRAUFVOVSRECG-FQEVSTJZSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 after 1 hr by FRET-based enzyme-coupled assay
Measurement: IC50 = 32920 nM (pChEMBL 4.480000019073486)
Descriptors: MW 347.42, ALogP 3.47, HBA 3, HBD 3, PSA 74.25, QED 0.64
Compound (SMILES): CCN(CC)CC.S=C(S)Nc1ccccc1
InChIKey: UUSCFBLCKYXMEM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 29.4 nM (pChEMBL 7.53000020980835)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 36.3 nM (pChEMBL 7.440000057220459)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 20.3 nM (pChEMBL 7.690000057220459)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
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
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 613.12, ALogP 5.76, HBA 6, HBD 2, PSA 124.28, QED 0.23
Compound (SMILES): Cc1cc(C[C@@H](OC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)c2cc(C(=O)N(C)C)cc(Cl)n2)cc2cn[nH]c12
InChIKey: WIMRLWDCZGGABN-MUUNZHRXSA-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
Measurement: IC50 = 0.064 nM (pChEMBL 10.1899995803833)
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: 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 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 603.08, ALogP 4.42, HBA 8, HBD 2, PSA 142.1, QED 0.27
Compound (SMILES): C#CCN[C@H]1c2ccccc2C[C@@H]1[18F]
InChIKey: NYDFHNRLRLOAGB-HWBCFACGSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in insect cells assessed as kynuramine hydrobromide oxidation after 20 mins by spectrophotometric analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 189.23, ALogP 1.84, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc(Cl)c3)nc3[nH]cnc23)cc1OC
InChIKey: NXPRGHRSTVWAIH-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 assessed as [gamma-33P]ATP incorporation into substrate after 1 hr by scintillation counting
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 381.82, ALogP 4.43, HBA 6, HBD 2, PSA 84.95, QED 0.53
Compound (SMILES): CN1CCN(Cc2cccc(-c3nc(Nc4cccc(Cl)c4)nc4[nH]cnc34)c2)CC1
InChIKey: OBIWQQXSWMEUDM-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 assessed as [gamma-33P]ATP incorporation into substrate after 1 hr by scintillation counting
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 433.95, ALogP 4.16, HBA 6, HBD 2, PSA 72.97, QED 0.49
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc(NC(=O)N4CCCC4)c3)nc3[nH]cnc23)cc1OC
InChIKey: GWXOQRCTLWPCOU-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 assessed as [gamma-33P]ATP incorporation into substrate after 1 hr by scintillation counting
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 459.51, ALogP 4.41, HBA 7, HBD 3, PSA 117.29, QED 0.39
Compound (SMILES): O=C(Nc1cccc(Nc2nc(-c3ccc4c(c3)OCO4)c3nc[nH]c3n2)c1)N1CCCC1
InChIKey: PJGYCXFVNUACJA-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 assessed as [gamma-33P]ATP incorporation into substrate after 1 hr by scintillation counting
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 443.47, ALogP 4.12, HBA 7, HBD 3, PSA 117.29, QED 0.43
Compound (SMILES): O=C(Nc1cccc(Nc2nc(-c3ccc(F)nc3)c3nc[nH]c3n2)c1)N1CCCC1
InChIKey: LXMNKRMLKQOENJ-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 assessed as [gamma-33P]ATP incorporation into substrate after 1 hr by scintillation counting
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 418.44, ALogP 3.93, HBA 6, HBD 3, PSA 111.72, QED 0.43
Compound (SMILES): COc1cc(-c2nc(Nc3cccc(NC(=O)N4CCCC4)c3)nc3[nH]cnc23)ccc1N
InChIKey: FNOHITSVEHWPGJ-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 assessed as [gamma-33P]ATP incorporation into substrate after 1 hr by scintillation counting
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 444.5, ALogP 3.98, HBA 7, HBD 4, PSA 134.08, QED 0.34
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc(NC(=O)NC4CCNC4)c3)nc3[nH]cnc23)cc1OC
InChIKey: ONFLWGTUTYRLIL-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 assessed as [gamma-33P]ATP incorporation into substrate after 1 hr by scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 474.53, ALogP 3.26, HBA 8, HBD 5, PSA 138.11, QED 0.28
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2cc(Cl)ccc2Cl)n1
InChIKey: QYZDZUQKTRTMQJ-BJKOFHAPSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 575.53, ALogP 6.99, HBA 4, HBD 0, PSA 41.37, QED 0.34
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)cc2)n1
InChIKey: IMIUVJGRGRFANP-IZZNHLLZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 524.63, ALogP 5.82, HBA 4, HBD 0, PSA 41.37, QED 0.43
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(F)c2)n1
InChIKey: CMGUYVDMQMOPPS-BJKOFHAPSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 542.62, ALogP 5.96, HBA 4, HBD 0, PSA 41.37, QED 0.38
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)cc2F)n1
InChIKey: HQLVTAKQJIEMGS-BJKOFHAPSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 542.62, ALogP 5.96, HBA 4, HBD 0, PSA 41.37, QED 0.38
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)cc2F)n1
InChIKey: WYSDTMDWWKINPD-BJKOFHAPSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 559.08, ALogP 6.47, HBA 4, HBD 0, PSA 41.37, QED 0.37
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)c(F)c2)n1
InChIKey: BLHIUOFSVQAHDS-BJKOFHAPSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 559.08, ALogP 6.47, HBA 4, HBD 0, PSA 41.37, QED 0.37
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(Cl)c2)n1
InChIKey: UGINLDOCQNRWSG-BJKOFHAPSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 559.08, ALogP 6.47, HBA 4, HBD 0, PSA 41.37, QED 0.37
Compound (SMILES): CC(C)(C)N1C[C@@H](C(=O)N2CCC(c3ccnn3-c3ccc(F)c(Cl)c3)CC2)[C@H](c2ccc(F)cc2F)C1
InChIKey: LNIHDGIRNYROME-XZOQPEGZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 545.05, ALogP 6.16, HBA 4, HBD 0, PSA 41.37, QED 0.39
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2cc(Cl)ccc2F)n1
InChIKey: STSLNBQVJVSGNZ-BJKOFHAPSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 559.08, ALogP 6.47, HBA 4, HBD 0, PSA 41.37, QED 0.37
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2cc(F)ccc2Cl)n1
InChIKey: NZCXBQMJNJEBOM-BJKOFHAPSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 559.08, ALogP 6.47, HBA 4, HBD 0, PSA 41.37, QED 0.37
Compound (SMILES): Cc1nc(C2CCN(C(=O)[C@@H]3CNC[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)cc2)n1
InChIKey: SBTOKSSVQSLPBY-FCHUYYIVSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 485.97, ALogP 4.22, HBA 5, HBD 1, PSA 63.05, QED 0.6
Compound (SMILES): Cc1nc(C2CCN(C(=O)[C@@H]3CNC[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: GOXIEBJSIODBQO-VQTJNVASSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 520.41, ALogP 4.87, HBA 5, HBD 1, PSA 63.05, QED 0.53
Compound (SMILES): Cc1nc(C2CCN(C(=O)[C@@H]3CNC[C@H]3c3ccc(F)cc3F)CC2)n(-c2cc(Cl)ccc2Cl)n1
InChIKey: UBCQCYKCIQPXKV-VQTJNVASSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 520.41, ALogP 4.87, HBA 5, HBD 1, PSA 63.05, QED 0.53
Compound (SMILES): CNC(=O)/C=C/c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12
InChIKey: HCKGGEPGRAIKER-DHZHZOJOSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B using 1 mM ATP by HTRF assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
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: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B using 1 mM ATP by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B using 1 mM ATP by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
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: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B using 1 mM ATP by HTRF assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
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: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B using 1 mM ATP by HTRF assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
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: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B using 1 mM ATP by HTRF assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 440.53, ALogP 5.89, HBA 5, HBD 4, PSA 108.72, QED 0.28
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2csc3c(-c4cnn(C)c4)cnc(N)c23)cc1
InChIKey: KRIMNORKYPAQGO-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B using 1 mM ATP by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 454.56, ALogP 5.9, HBA 6, HBD 3, PSA 97.86, QED 0.31
Compound (SMILES): Cn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5ccccc5)cc4)csc23)cn1
InChIKey: AWXSQBQLENVFPN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B using 1 mM ATP by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 440.53, ALogP 5.59, HBA 6, HBD 3, PSA 97.86, QED 0.34
Compound (SMILES): Cn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5ccccc5F)cc4)csc23)cn1
InChIKey: DLGIXSWHFYBLQG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B using 1 mM ATP by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 458.52, ALogP 5.73, HBA 6, HBD 3, PSA 97.86, QED 0.32