lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1nc(-c2ccc(C(=O)OC)cc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: MFSAGTMHCKNNCQ-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 341.33, ALogP 0.31, HBA 9, HBD 0, PSA 108.97, QED 0.63
Compound (SMILES): COc1ccc(-c2nc(N3CCN(C(=O)C4CCCCC4)CC3)c3c4c(sc3n2)CCCC4)cc1
InChIKey: CLJWLZOKIOKORQ-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 490.67, ALogP 5.47, HBA 6, HBD 0, PSA 58.56, QED 0.49
Compound (SMILES): CCOc1ccccc1CN1CCc2nc3cc(C(C)(C)C)nn3c(O)c2C1
InChIKey: COULAVLDMWPPTB-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 380.49, ALogP 3.69, HBA 6, HBD 1, PSA 62.89, QED 0.75
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cc2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)n2n1
InChIKey: BOJAXOHWYZMMKZ-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 519.98, ALogP 5.52, HBA 6, HBD 1, PSA 62.53, QED 0.38
Compound (SMILES): Cc1sc(NC(=O)c2ccccc2)c(C(c2cccs2)N2CCN(c3ccccc3)CC2)c1C
InChIKey: LOZZMOMMUQKBDU-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 487.69, ALogP 6.59, HBA 5, HBD 1, PSA 35.58, QED 0.33
Compound (SMILES): Cc1sc(NC(=O)c2ccco2)c(C(c2cccnc2)N2CCC(Cc3ccccc3)CC2)c1C
InChIKey: QYUQRGXIYNUYLQ-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 485.65, ALogP 6.65, HBA 5, HBD 1, PSA 58.37, QED 0.32
Compound (SMILES): CCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(OC(=O)c3cc(OC)c(OC)c(OC)c3)cc12
InChIKey: NLYAJWBXKKMDFW-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 489.52, ALogP 5.36, HBA 8, HBD 0, PSA 85.22, QED 0.24
Compound (SMILES): COc1cc(C(=O)Nc2nc3c(cc4c5c(cccc53)CC4)s2)cc(OC)c1OC
InChIKey: FXAACWMPVQEXMR-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 420.49, ALogP 4.83, HBA 6, HBD 1, PSA 69.68, QED 0.5
Compound (SMILES): Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)CCc3ccccc3)cc2)n1
InChIKey: ZPWUTBCALSFPJQ-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.51, ALogP 4.7, HBA 5, HBD 2, PSA 70.15, QED 0.6
Compound (SMILES): O=C(NCC(c1ccsc1)N1CCCCCC1)c1ccc(C(F)(F)F)cc1
InChIKey: HJNQYIKLYITOGQ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 396.48, ALogP 5.11, HBA 3, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): COc1ccc(-c2cc3c(SCC(=O)Nc4cc(C(F)(F)F)ccc4Cl)nccn3n2)cc1
InChIKey: CHKCMNYNCPRLNW-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 492.91, ALogP 5.81, HBA 6, HBD 1, PSA 68.52, QED 0.34
Compound (SMILES): Cc1ccc(-c2cc3c(SCC(=O)Nc4cc(C(F)(F)F)ccc4Cl)nccn3n2)cc1
InChIKey: HKNNPGWJKJDXCN-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 6745 nM (pChEMBL 5.170000076293945)
Descriptors: MW 476.91, ALogP 6.11, HBA 5, HBD 1, PSA 59.29, QED 0.35
Compound (SMILES): Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2)n(-c2nc(-c3ccc4c(c3)OCO4)cs2)n1
InChIKey: ZGEHZPOONRJVHB-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 472.45, ALogP 5.3, HBA 7, HBD 1, PSA 78.27, QED 0.44
Compound (SMILES): CCN(CC)CCNc1ncnc2c1[nH]c1ccc(Cl)cc12
InChIKey: YZZGEZJZTYYZGG-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
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: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured 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: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine 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: 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 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: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine 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: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured 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: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured 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: 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 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: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine 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: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured 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: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 6772 nM (pChEMBL 5.170000076293945)
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: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured 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: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured 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: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured 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: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
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): C[C@H]1O[C@H]1P(=O)([O-])[O-].[Na+].[Na+]
InChIKey: QZIQJIKUVJMTDG-OTUWWBTESA-L
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 = 1412.5 nM (pChEMBL 5.849999904632568)
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: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
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: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 278.26, ALogP -2.16, HBA 6, HBD 4, PSA 138.61, QED 0.33
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: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of myeloid cell leukemia sequence 1 (MCL1) interactions with BIM-BH3 peptide. (Class of assay: confirmatory) [Related pubchem assays: 2090 (Summary AID.), 2057 (Screening assay (MCL1 inhibitors).), 2168 (Screening assay (MCL1 inhibitors).)]
Measurement: IC50 = 12490 nM (pChEMBL 4.900000095367432)
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: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
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: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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
Measurement: Ki = 32 nM (pChEMBL 7.5)
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: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 615.51, ALogP 5.73, HBA 9, HBD 2, PSA 130.68, QED 0.27
Compound (SMILES): CCn1cc(NC(=O)Cc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2OC)cn1
InChIKey: CZSOWVHBIBQBJU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 > 800 nM (pChEMBL 6.0970001220703125)
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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: 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 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: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
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: 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 4.44, HBA 7, HBD 1, PSA 87.5, QED 0.44
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 DABCYL-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate for 60 mins by fluorimetry
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
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 DABCYL-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate for 60 mins by fluorimetry
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
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-LJQANCHMSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK2 by ELISA
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 31.7 nM (pChEMBL 7.5)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 20.5 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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 151.21, ALogP -0.12, HBA 2, HBD 3, PSA 49.33, QED 0.38
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 glucocorticoid receptor in human HepG2 cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 617.88, ALogP 7.24, HBA 8, HBD 2, PSA 88.24, QED 0.29
Compound (SMILES): CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(F)ccc34)cc2OC)cn1
InChIKey: MPZNWDCJFYRKFH-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 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: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 > 900 nM (pChEMBL 6.046000003814697)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 1919 nM (pChEMBL 5.71999979019165)
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: 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): COc1ccc2nccc(Oc3ccc(CC(=O)Nc4noc(C)c4C)c(OC)c3)c2c1
InChIKey: IFPFJZIFITZNRW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
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: 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 4.57, 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: 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 4.51, 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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
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: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 9740 nM (pChEMBL 5.011000156402588)
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: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 > 800 nM (pChEMBL 6.0970001220703125)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.47, ALogP 3.66, HBA 8, HBD 1, PSA 100.39, QED 0.47
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: Agonist activity at human CB2 receptor expressed in CHO cells assessed as increase in forskolin-induced cAMP levels after 20 mins
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
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: Agonist activity at human CB2 receptor expressed in CHO cells assessed as increase in forskolin-induced cAMP levels after 20 mins
Measurement: IC50 = 180 nM (pChEMBL 6.75)
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: Agonist activity at human CB2 receptor expressed in CHO cells assessed as increase in forskolin-induced cAMP levels after 20 mins
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 450.58, ALogP 4.97, HBA 4, HBD 2, PSA 88.4, QED 0.65
Compound (SMILES): O=C(O)c1cnc(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)s1
InChIKey: VWZRUULACALJDQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as increase in forskolin-induced cAMP levels after 20 mins
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 443.57, ALogP 4.49, HBA 6, HBD 2, PSA 101.29, QED 0.71
Compound (SMILES): O=C(O)Cc1csc(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)n1
InChIKey: LWHVVWUMGMJTKU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as increase in forskolin-induced cAMP levels after 20 mins
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 457.6, ALogP 4.42, HBA 6, HBD 2, PSA 101.29, QED 0.67
Compound (SMILES): O=C(O)Cc1cnc(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)s1
InChIKey: AJQHJXOFVJLPKL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as increase in forskolin-induced cAMP levels after 20 mins
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 457.6, ALogP 4.42, HBA 6, HBD 2, PSA 101.29, QED 0.67
Compound (SMILES): O=C(O)CCc1csc(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)n1
InChIKey: SYBONVBDFTYUQP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as increase in forskolin-induced cAMP levels after 20 mins
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 471.62, ALogP 4.81, HBA 6, HBD 2, PSA 101.29, QED 0.6
Compound (SMILES): O=C(N1CCC(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)CC1)N(C1CCCCC1)C1CC1
InChIKey: IKIIZIZOUKJDOA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 495.05, ALogP 4.51, HBA 4, HBD 1, PSA 90.03, QED 0.67
Compound (SMILES): CN(C(=O)N1CCC(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)CC1)C1CCCCCC1
InChIKey: DFUDUOPNHOXDIK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.03, ALogP 4.36, HBA 4, HBD 1, PSA 90.03, QED 0.65
Compound (SMILES): CN(C(=O)N1CCC(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)CC1)C1C2CC3CC(C2)CC1C3
InChIKey: USEVDAWMSYMUKI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 521.08, ALogP 4.46, HBA 4, HBD 1, PSA 90.03, QED 0.64
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)c2ccccc12
InChIKey: CSVJLKCBGGRRIQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.32, ALogP 5.65, HBA 4, HBD 2, PSA 96.36, QED 0.35
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNCCNS(=O)(=O)c1cccc2cnccc12)C(N)=O
InChIKey: DWZCDSLYZDTWQH-JCUPRAGWSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Displacement of fluorescent-ARC-583/ARC-1042/ARC-1059 from His6-tagged recombinant human AKT3 S472D mutant by fluorescence anisotropy assay
Measurement: IC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1301.6
Compound (SMILES): S=C([S-])NCCCn1ccnc1.[K+]
InChIKey: PQWQFUWCRPRVAB-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 201.32, ALogP 1.08, HBA 3, HBD 2, PSA 29.85, QED 0.43
Compound (SMILES): S=C([S-])N1CCCC1.[Na+]
InChIKey: KAPVVZCIKRASLC-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 147.27, ALogP 1.3, HBA 1, HBD 1, PSA 3.24, QED 0.41
Compound (SMILES): CC(C)CN(CC(C)C)C(=S)[S-].[Na+]
InChIKey: IUAIJFLWVIJYQA-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 205.39, ALogP 2.82, HBA 1, HBD 1, PSA 3.24, QED 0.56
Compound (SMILES): CCCN(CCC)C(=S)[S-].[Na+]
InChIKey: ILNWEIMZWZNAKF-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 177.34, ALogP 2.32, HBA 1, HBD 1, PSA 3.24, QED 0.52
Compound (SMILES): CCCCN(CCCC)C(=S)[S-].[Na+]
InChIKey: HUMLQUKVJARKRN-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 205.39, ALogP 3.1, HBA 1, HBD 1, PSA 3.24, QED 0.52
Compound (SMILES): CCCCCCN(CCCCCC)C(=S)[S-].[Na+]
InChIKey: QEXSIPMRPUULGY-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 261.5, ALogP 4.66, HBA 1, HBD 1, PSA 3.24, QED 0.35
Compound (SMILES): CCCCN(CC)C(=S)[S-].[Na+]
InChIKey: NHBMSIXRMVWGJD-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 177.34, ALogP 2.32, HBA 1, HBD 1, PSA 3.24, QED 0.52
Compound (SMILES): OCCN(CCO)C(=S)[S-].[Na+]
InChIKey: QUYHMLCZZRISNN-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 181.28, ALogP -0.51, HBA 3, HBD 3, PSA 43.7, QED 0.4
Compound (SMILES): CN(C(=S)[S-])c1ccccc1.[Na+]
InChIKey: PZFBFVVXYPHDJH-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 183.3, ALogP 2.34, HBA 1, HBD 1, PSA 3.24, QED 0.53
Compound (SMILES): CN(Cc1ccccc1)C(=S)[S-].[Na+]
InChIKey: VGUOGNQJDGNDNV-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 197.33, ALogP 2.33, HBA 1, HBD 1, PSA 3.24, QED 0.57
Compound (SMILES): S=C([S-])N1CCOCC1.[Na+]
InChIKey: DVHOMPKWTYENNE-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 163.27, ALogP 0.53, HBA 2, HBD 1, PSA 12.47, QED 0.41
Compound (SMILES): S=C([S-])N1CCN(C(=S)[S-])CC1.[Na+].[Na+]
InChIKey: ZCVJLQSBJNPBQE-UHFFFAOYSA-L
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 238.43, ALogP 1.03, HBA 2, HBD 2, PSA 6.48, QED 0.48
Compound (SMILES): N#CC1(c2ccccc2)CCN(C(=S)[S-])CC1.[Na+]
InChIKey: BCTVXHYBAVKERE-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 262.4, ALogP 2.76, HBA 2, HBD 1, PSA 27.03, QED 0.62
Compound (SMILES): O=C([O-])[C@@H]1CCCN1C(=S)[S-].[Na+].[Na+]
InChIKey: LWJMQLBZXUPZNC-FHNDMYTFSA-L
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 191.28, ALogP 0.75, HBA 2, HBD 2, PSA 40.54, QED 0.47
Compound (SMILES): C=CCCCC[N@+]1(C)C2CCC1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: RUFDCRHFGITFQH-APKPJTILSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-N-methyl scopolamine from muscarinic acetylcholine M2 receptor expressed in CHO cell membrane
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 413.63, ALogP 6.63, HBA 1, HBD 0, PSA 23.79, QED 0.26
Compound (SMILES): CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cn2)cn1
InChIKey: HPPAKEIARRFUBB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 433.47, ALogP 3.84, HBA 8, HBD 1, PSA 100.39, QED 0.45
Compound (SMILES): CCc1[nH]nc(NC(=O)Cc2ncc(Oc3ccnc4cc(OC)c(OC)cc34)cc2OC)c1C
InChIKey: OVKRRHLOFQLWRN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 8690 nM (pChEMBL 5.060999870300293)
Descriptors: MW 477.52, ALogP 4.22, HBA 8, HBD 2, PSA 120.48, QED 0.37