lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCOc1cc(CC2CCN(CC(O)c3ccc4c(c3)C(=O)CCO4)CC2)ccc1Br
InChIKey: VDYWEBSSQOGLOQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Receptor Binding Assay: [3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specifically, 50 ul of [3H] citalopram (final concentration: approximately 2 nM) diluted with SERT buffer, 149 ul of the h-SERT/CHO membrane preparation (40 ug/well in terms of the amount of the protein), and 1 ul of a solution of a test drug dissolved in DMSO were added to prepare 200 ul in total of a solution. This solution was reacted at room temperature for 60 minutes and then immediately suction-filtered at a low pressure using a glass fiber filter paper coated with a 0.05% aqueous polyethyleneimine solution. The glass fiber filter paper was washed twice with 250 ul of SERT buffer and then transferred to a glass vial containing 4 ml of ACS-II (manufactured by GE Healthcare (formerly Amersham Biosciences)). Radioactivity remaining on the filter paper was measured using a liquid scintillation counter.
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 518.45, ALogP 4.43, HBA 6, HBD 1, PSA 68.23, QED 0.5
Compound (SMILES): O=C(O)COc1cc(CC2CCN(CCc3ccc4c(c3)C(=O)C(O)CO4)CC2)ccc1Br
InChIKey: PBYSDJPXQGOXIM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Receptor Binding Assay: [3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specifically, 50 ul of [3H] citalopram (final concentration: approximately 2 nM) diluted with SERT buffer, 149 ul of the h-SERT/CHO membrane preparation (40 ug/well in terms of the amount of the protein), and 1 ul of a solution of a test drug dissolved in DMSO were added to prepare 200 ul in total of a solution. This solution was reacted at room temperature for 60 minutes and then immediately suction-filtered at a low pressure using a glass fiber filter paper coated with a 0.05% aqueous polyethyleneimine solution. The glass fiber filter paper was washed twice with 250 ul of SERT buffer and then transferred to a glass vial containing 4 ml of ACS-II (manufactured by GE Healthcare (formerly Amersham Biosciences)). Radioactivity remaining on the filter paper was measured using a liquid scintillation counter.
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 518.4, ALogP 3.35, HBA 6, HBD 2, PSA 96.3, QED 0.55
Compound (SMILES): O=C(O)COc1cc(CC2CCN(CCc3ccc4occc(=O)c4c3)CC2)ccc1Br
InChIKey: YOWLYEXXEACGQQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Receptor Binding Assay: [3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specifically, 50 ul of [3H] citalopram (final concentration: approximately 2 nM) diluted with SERT buffer, 149 ul of the h-SERT/CHO membrane preparation (40 ug/well in terms of the amount of the protein), and 1 ul of a solution of a test drug dissolved in DMSO were added to prepare 200 ul in total of a solution. This solution was reacted at room temperature for 60 minutes and then immediately suction-filtered at a low pressure using a glass fiber filter paper coated with a 0.05% aqueous polyethyleneimine solution. The glass fiber filter paper was washed twice with 250 ul of SERT buffer and then transferred to a glass vial containing 4 ml of ACS-II (manufactured by GE Healthcare (formerly Amersham Biosciences)). Radioactivity remaining on the filter paper was measured using a liquid scintillation counter.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.39, ALogP 4.52, HBA 5, HBD 1, PSA 79.98, QED 0.49
Compound (SMILES): O=C(O)COc1cc(CC2CCNCC2)ccc1Br
InChIKey: QGWRVAFFLPORGP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Receptor Binding Assay: [3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specifically, 50 ul of [3H] citalopram (final concentration: approximately 2 nM) diluted with SERT buffer, 149 ul of the h-SERT/CHO membrane preparation (40 ug/well in terms of the amount of the protein), and 1 ul of a solution of a test drug dissolved in DMSO were added to prepare 200 ul in total of a solution. This solution was reacted at room temperature for 60 minutes and then immediately suction-filtered at a low pressure using a glass fiber filter paper coated with a 0.05% aqueous polyethyleneimine solution. The glass fiber filter paper was washed twice with 250 ul of SERT buffer and then transferred to a glass vial containing 4 ml of ACS-II (manufactured by GE Healthcare (formerly Amersham Biosciences)). Radioactivity remaining on the filter paper was measured using a liquid scintillation counter.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.21, ALogP 2.45, HBA 3, HBD 2, PSA 58.56, QED 0.87
Compound (SMILES): COCCOc1cc(CC2CCN(CCc3ccc4c(c3)C(=O)C(O)CO4)CC2)ccc1Br
InChIKey: WTGAOGAKQZLWPW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Receptor Binding Assay: [3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specifically, 50 ul of [3H] citalopram (final concentration: approximately 2 nM) diluted with SERT buffer, 149 ul of the h-SERT/CHO membrane preparation (40 ug/well in terms of the amount of the protein), and 1 ul of a solution of a test drug dissolved in DMSO were added to prepare 200 ul in total of a solution. This solution was reacted at room temperature for 60 minutes and then immediately suction-filtered at a low pressure using a glass fiber filter paper coated with a 0.05% aqueous polyethyleneimine solution. The glass fiber filter paper was washed twice with 250 ul of SERT buffer and then transferred to a glass vial containing 4 ml of ACS-II (manufactured by GE Healthcare (formerly Amersham Biosciences)). Radioactivity remaining on the filter paper was measured using a liquid scintillation counter.
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 518.45, ALogP 3.91, HBA 6, HBD 1, PSA 68.23, QED 0.51
Compound (SMILES): COCCOc1cc(CC2CCN(CCc3ccc4occc(=O)c4c3)CC2)ccc1Br
InChIKey: SFSHLVIDXGQAHA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Receptor Binding Assay: [3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specifically, 50 ul of [3H] citalopram (final concentration: approximately 2 nM) diluted with SERT buffer, 149 ul of the h-SERT/CHO membrane preparation (40 ug/well in terms of the amount of the protein), and 1 ul of a solution of a test drug dissolved in DMSO were added to prepare 200 ul in total of a solution. This solution was reacted at room temperature for 60 minutes and then immediately suction-filtered at a low pressure using a glass fiber filter paper coated with a 0.05% aqueous polyethyleneimine solution. The glass fiber filter paper was washed twice with 250 ul of SERT buffer and then transferred to a glass vial containing 4 ml of ACS-II (manufactured by GE Healthcare (formerly Amersham Biosciences)). Radioactivity remaining on the filter paper was measured using a liquid scintillation counter.
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 500.43, ALogP 5.08, HBA 5, HBD 0, PSA 51.91, QED 0.38
Compound (SMILES): O=c1ccoc2ccc(CCN3CCC(Cc4ccc(Br)c(OCCO)c4)CC3)cc12
InChIKey: ALLWXODYADITOP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Receptor Binding Assay: [3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specifically, 50 ul of [3H] citalopram (final concentration: approximately 2 nM) diluted with SERT buffer, 149 ul of the h-SERT/CHO membrane preparation (40 ug/well in terms of the amount of the protein), and 1 ul of a solution of a test drug dissolved in DMSO were added to prepare 200 ul in total of a solution. This solution was reacted at room temperature for 60 minutes and then immediately suction-filtered at a low pressure using a glass fiber filter paper coated with a 0.05% aqueous polyethyleneimine solution. The glass fiber filter paper was washed twice with 250 ul of SERT buffer and then transferred to a glass vial containing 4 ml of ACS-II (manufactured by GE Healthcare (formerly Amersham Biosciences)). Radioactivity remaining on the filter paper was measured using a liquid scintillation counter.
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 486.41, ALogP 4.42, HBA 5, HBD 1, PSA 62.91, QED 0.51
Compound (SMILES): Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCC[N+](C)(C)C)cc2)c2ccc(O)cc12
InChIKey: VBWDKTVWVPZAOM-UHFFFAOYSA-O
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding Assay: The competition assay was performed in a 96-well plate (polystyrene*) which binds <2.0% of the total input [3H]-17beta-estradiol and each data point was gathered in triplicate. 100 uG/100 uL of the receptor preparation was aliquoted per well. A saturating dose of 2.5 nM [3H]17beta-estradiol+competitor (or buffer) in a 50 uL volume was added in the preliminary competition when 100x and 500x competitor were evaluated, only 0.8 nM [3H]17beta-estradiol was used. The plate was incubated at room temperature for 2.5 h. At the end of this incubation period 150 uL of ice-cold dextran coated charcoal (5% activated charcoal coated with 0.05% 69K dextran) was added to each well and the plate was immediately centrifuged at 99 g for 5 minutes at 4 C. 200 uL of the supernatant solution was then removed for scintillation counting. Samples were counted to 2% or 10 minutes, whichever occurs first.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 431.56, ALogP 5.16, HBA 4, HBD 2, PSA 54.62, QED 0.4
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)N3CCN(CC(=O)O)CC3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: XQGGAYKLAWXXGV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Fluorescence Polarization Competition Immunoassay: A fluorescence polarization competition immunoassay was used to measure compound inhibition of CSF-1R phosphorylation of tyrosine on a synthetic CSF-1R555-568 peptide (SYEGNSYTFIDPTQ). The assay was performed in black 96-well microplates (Cat #42-000-0117, Molecular Devices, Sunnyvale, Calif.). To each well, 5 uL of compound (in 4% DMSO) were mixed with 2 uL of 3.5 nM CSF-1R, 25 mM MgCl2 in assay buffer (100 mM HEPES (hydroxyethylpiperazineethylsodiumsulfonate), pH 7.5, 1 mM DTT (dithiothreitol), 0.01% Tween-20), and 2 uL of 1540 uM peptide in assay buffer. The kinase reaction was initiated by adding 1 Î¼L of 10 mM ATP in assay buffer. The final concentrations in the 10 uL reaction mixture were 100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20, 2% DMSO, 308 uM SYEGNSYTFIDPTQ, 1 mM ATP, 5 mM MgCl2, and 0.7 nM CSF-1R. Positive and negative control wells were included on each plate, where 4% DMSO in assay buffer was substituted for the compound; in addition, positive control wells received 1.2 uL of 50 mM EDTA (ethylenediaminetetraacetic acid) before the start of the reaction.
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 504.64, ALogP 4.06, HBA 6, HBD 3, PSA 125.35, QED 0.52
Compound (SMILES): CC(C)(C)C[C@@H]1[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@@H](c2cccc(Cl)c2)[C@H](C(=O)NCC[C@H](O)CO)[N+]1(C)C
InChIKey: FLNMRJUUSLATHA-HXXBZNTPSA-O
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Fluorescence-Polarization Binding Assay: The binding affinity of the MDM2 inhibitors was determined using an optimized, sensitive and quantitative fluorescence polarization-based (FP-based) binding assay using a recombinant human His-tagged MDM2 protein (residues 1-118) and a fluorescently tagged p53-based peptide.The design of the fluorescence probe was based upon a previously reported high-affinity p53-based peptidomimetic compound (5-FAM-beta Ala-beta Ala-Phe-Met-Aib-pTyr-(6-Cl-LTrp)-Glu-Ac3c-Leu-Asn-NH2 (SEQ ID NO: 1)) Garcia-Echeverria et al., J. Med. Chem. 43: 3205-3208 (2000)). This tagged peptide is called PMDM6-F. The Kd value of PMDM6-F with the recombinant MDM2 protein was determined from the saturation curve. MDM2 protein was serially double diluted in a Dynex 96-well, black, round-bottom plate, and the PMDM6-F peptide was added at 1 nM concentration. The assay was performed in the buffer: 100 mM potassium phosphate, pH 7.5; 100 ug/mL bovine gamma globulin; 0.02% sodium azide, 0.01% Triton X-100).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 581.54, ALogP 4.23, HBA 4, HBD 4, PSA 98.66, QED 0.37
Compound (SMILES): COC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1
InChIKey: CTFVUYDEBWSIDJ-NSHDSACASA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 538.01, ALogP 3.73, HBA 8, HBD 4, PSA 150.99, QED 0.32
Compound (SMILES): CCCCSc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: IYOLURQLFCORDF-IDTAVKCVSA-N
Target: S-adenosylmethionine synthase isoform type-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13444
Assay: Inhibition constants against ATP substrate site of M-T (Novikoff Ascitic Hepatoma form) variant of rat Methionine adenosyltransferase
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 580.34, ALogP 0.68, HBA 14, HBD 6, PSA 253.11, QED 0.09
Compound (SMILES): CCCCSc1ncnc2c1ncn2[C@@H]1O[C@H]([C@H](CSCC[C@H](N)C(=O)O)OP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: JSGYFHBIHPBINR-REWAFKANSA-N
Target: S-adenosylmethionine synthase isoform type-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13444
Assay: Inhibition constants against ATP substrate site of M-2 (kidney form) variant of rat Methionine adenosyltransferase
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 726.56, ALogP 0.16, HBA 16, HBD 9, PSA 319.23, QED 0.04
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H]([C@H](CSCCC(N)C(=O)O)OP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: FBOLNTODBBAPDR-CHCQOLDJSA-N
Target: S-adenosylmethionine synthase isoform type-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13444
Assay: Inhibition constants against ATP substrate site of M-2 (kidney form) variant of rat Methionine adenosyltransferase
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 653.4, ALogP -2.15, HBA 16, HBD 10, PSA 345.25, QED 0.08
Compound (SMILES): CNc1nc(N)nc2c1ncn2[C@@H]1C[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)C1
InChIKey: IHQMVABLPLRMMJ-PRJMDXOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Concentration at which 50% of the maximal effect (stimulation of PLC at P2Y1 receptor in the turkey erythrocyte membranes) is reached
Measurement: EC50 = 6490 nM (pChEMBL 5.190000057220459)
Descriptors: MW 438.27, ALogP -0.01, HBA 10, HBD 6, PSA 215.17, QED 0.31
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)C1
InChIKey: HELWDBMFSLVIHL-PRJMDXOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Concentration at which 50% of the maximal effect (stimulation of PLC at P2Y1 receptor in the turkey erythrocyte membranes) is reached
Measurement: EC50 = 7210 nM (pChEMBL 5.139999866485596)
Descriptors: MW 409.23, ALogP -0.05, HBA 9, HBD 5, PSA 203.14, QED 0.4
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)S1
InChIKey: HEYHWCIASKGSFO-RRKCRQDMSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Concentration at which 50% of the maximal effect (stimulation of PLC at P2Y1 receptor in the turkey erythrocyte membranes) is reached
Measurement: EC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 427.27, ALogP 0, HBA 10, HBD 5, PSA 203.14, QED 0.39
Compound (SMILES): COCC(=O)OC1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2C1C(C)C
InChIKey: HBNPJJILLOYFJU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 495.64, ALogP 5.27, HBA 5, HBD 1, PSA 67.45, QED 0.37
Compound (SMILES): C[C@]12C=CC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: FCSFHDMKKMNQRX-XXRHFDIKSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 480.65, ALogP 5.58, HBA 3, HBD 2, PSA 58.2, QED 0.6
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC2C3CNC4=CC(=O)C=C[C@]4(C)C3CC[C@@]21C
InChIKey: JMOVVUIUYILSOJ-PAJIOFOTSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 370.54, ALogP 3.55, HBA 3, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): C[C@]12C=CC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: MSFRWPLRCGZNMZ-ILAFJMMVSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 448.65, ALogP 4.76, HBA 3, HBD 2, PSA 58.2, QED 0.64
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC2C3CNC4=C(C)C(=O)C=C[C@]4(C)C3CC[C@@]21C
InChIKey: YKTBZEAZRCZTMY-FNGIOQARSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 384.56, ALogP 3.94, HBA 3, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CCC2C3CNC4=CC(=O)C=C[C@]4(C)C3CC[C@@]21C
InChIKey: WULOIBNYBPVLMK-UBCBZESQSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 370.54, ALogP 3.59, HBA 3, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): CS(=O)(=O)c1cccc(C2CCNC2)c1
InChIKey: HGUNXXODCCBAQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory concentration against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor expressed in CHO-K1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 225.31, ALogP 1.17, HBA 3, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): FC(F)(F)c1cccc(C2CCNC2)c1
InChIKey: DUYDZGBSZJZIOZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor expressed in CHO-K1 cells
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 215.22, ALogP 2.78, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(NC(=N)S)cc21)C1CCNCC1)C1CCC(C(=N)N)CC1)C(C)(C)C)C(=O)O
InChIKey: WNWCWBXOOVBTJU-RPJWYFEPSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition against Growth factor receptor bound protein 2 binding using ELISA technique
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1497.79
Compound (SMILES): CC(C)(c1ncc(-c2cccnc2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1
InChIKey: TWZWSIXDZUIEIJ-BEILRLPOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 750.82, ALogP 3.86, HBA 10, HBD 4, PSA 153.29, QED 0.16
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1CCN(Cc2ncc(-c3ccccn3)o2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: GBCDOYQRVNSPPY-VDVJXTNFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 722.77, ALogP 3.12, HBA 10, HBD 4, PSA 153.29, QED 0.16
Compound (SMILES): COc1cncc(-c2cnc(C(C)(C)N3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)N[C@H]4c5ccccc5OC[C@H]4O)[C@H](C(=O)NCC(F)(F)F)C3)o2)c1
InChIKey: CWAPFPHVCGEYRK-YKTJUOTHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 780.85, ALogP 3.87, HBA 11, HBD 4, PSA 162.52, QED 0.15
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1CCN(Cc2ncc(-c3cccnc3)o2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: BFKBFXHIZWPEIZ-CKKQHLIESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 722.77, ALogP 3.12, HBA 10, HBD 4, PSA 153.29, QED 0.16
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1CCN(Cc2ncc(-c3ccncc3)o2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: IHWHGUPQQYJEJX-CKKQHLIESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 722.77, ALogP 3.12, HBA 10, HBD 4, PSA 153.29, QED 0.16
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1CCN(Cc2ccc(-c3ccccn3)o2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: VJEYRJGOROCIKW-NKDCNHMZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease from PI-resistant HIV-1 (strain K-60C)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 721.78, ALogP 3.73, HBA 9, HBD 4, PSA 140.4, QED 0.16
Compound (SMILES): CC(C)(c1ccc(-c2ccncc2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1
InChIKey: DYYJWDSYFDXNOW-FLOLVYIHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease from wild-type NL4-3 virus
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 749.83, ALogP 4.46, HBA 9, HBD 4, PSA 140.4, QED 0.16
Compound (SMILES): CC(C)(c1ncc(-c2ccccn2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1
InChIKey: RTAOSKPTWQTCBX-GIWSTSDLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 750.82, ALogP 3.86, HBA 10, HBD 4, PSA 153.29, QED 0.16
Compound (SMILES): CC(C)(c1ncc(-c2cnccc2Cl)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1
InChIKey: ZHHNHYJWRCZSIY-JJCSDTKMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 785.26, ALogP 4.51, HBA 10, HBD 4, PSA 153.29, QED 0.15
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1CCN(Cc2ccc(-c3cccnc3)o2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: MAMJAUDDHCPYJQ-WZXFIOQESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease from wild-type NL4-3 virus
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 721.78, ALogP 3.73, HBA 9, HBD 4, PSA 140.4, QED 0.16
Compound (SMILES): CC(Nc1ncnc2[nH]cnc12)c1c(C#N)c2ccc(Cl)cc2n1-c1cccc(F)c1
InChIKey: RBTKAADSJWVDAL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 431.86, ALogP 5.13, HBA 6, HBD 2, PSA 95.21, QED 0.41
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N1CCCc2ccccc21)C(C)(C)C
InChIKey: XBEBZFZSXGPETD-UYAOXDASSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition concentration against Escherichia coli peptide deformylase.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 417.55, ALogP 3.15, HBA 4, HBD 2, PSA 89.95, QED 0.37
Compound (SMILES): NC(=S)N/N=C(/CC(C(=O)O)c1c[nH]c2ccccc12)c1ccccc1
InChIKey: YXSYGQITWVVSLC-XLNRJJMWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant His-tagged cathepsin K using Cbz-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 366.45, ALogP 2.96, HBA 3, HBD 4, PSA 103.5, QED 0.31
Compound (SMILES): c1ccc2c(c1)C[C@@H]1c3ccccc3[C@H]2[C@@H]2CCCCN12
InChIKey: QUGYPNRAYABXBP-ZCNNSNEGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity against cloned human Opioid receptor delta 1 expressed in HEK 293S cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.39, ALogP 4.28, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1c3cc(OC)c(OC)cc3[C@@H](C2)N(C)[C@H]1C
InChIKey: KDHOOJMMEFSELE-UZWKXWHHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity against cloned human Opioid receptor delta 1 expressed in HEK 293S cells
Measurement: IC50 > 5700 nM (pChEMBL 5.24399995803833)
Descriptors: MW 369.46, ALogP 3.78, HBA 5, HBD 0, PSA 40.16, QED 0.82
Compound (SMILES): C[C@H]1[C@@H]2c3ccccc3C[C@H](c3ccccc32)N1CO
InChIKey: BGMVPBZLQDMPDM-JBBXEZCESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity against cloned human Opioid receptor delta 1 expressed in HEK 293S cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 3.07, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): C[C@H]1[C@@H]2c3ccccc3C[C@H](c3ccccc32)N1CCO
InChIKey: ITSZGDNYZJCUAB-MJXNMMHHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity against cloned human Opioid receptor delta 1 expressed in HEK 293S cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.38, ALogP 3.11, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): O=C(O)c1sc(-c2ccc(Cl)c(Cl)c2)cc1NC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: ASEGFHJTKLPSGA-UHFFFAOYSA-N
Target: Energy-coupling factor transporter transmembrane protein EcfT (SINGLE PROTEIN), Lactobacillus casei
UniProt: A0A510WMC0
Assay: Inhibition of Lactobacillus casei ECF-FolT assessed as inhibition of radiolabelled folic acid uptake pre-incubated for 10 mins followed tritium labeled folic acid addition measured after 30 mins by liquid scintillation analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 511.43, ALogP 7.65, HBA 3, HBD 2, PSA 69.64, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(NC(=N)S)cc21)NC(=O)C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(NC(=N)S)cc21)C1CCC(C(=N)N)CC1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: SYDQZAXKBKNWCX-MTEBRZAJSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 1904.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCNC(=O)C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(NC(=N)S)cc21)C1CCC(C(=N)N)CC1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: UXCMQNVLJHCVKK-DOSTWRLVSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1485.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(NC(N)=S)cc21)C1CCC(C(=N)N)CC1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: VLDWEPRNGNRPBP-DOSTWRLVSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1485.78
Compound (SMILES): C[C@H](NC(=O)c1cc2cc(OP(=O)(O)O)ccc2[nH]1)c1nc(Cc2ccc(Cl)c(Cl)c2)no1
InChIKey: FSYHCVKPBIPFQS-JTQLQIEISA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Affinity for Zeta-chain (TCR) associated protein kinase 70 kDa (ZAP70)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 511.26, ALogP 4.41, HBA 6, HBD 4, PSA 150.57, QED 0.27
Compound (SMILES): Cc1ccc(-c2nn(-c3cccc(C(=O)NCc4ccc(P(=O)(O)O)c(P(=O)(O)O)c4)c3)c3ncnc(N)c23)cc1
InChIKey: PAQVABRWSPIQTN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of Src protein tyrosine kinase using the Scintillation proximity kinase assay.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 594.46, ALogP 1.91, HBA 8, HBD 6, PSA 213.78, QED 0.15
Compound (SMILES): Cc1ccc(-c2nn(-c3cccc(C(=O)NCCCP(=O)(O)CP(=O)(O)O)c3)c3ncnc(N)c23)cc1
InChIKey: LXKOQGBFZRRTSK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of Src protein tyrosine kinase using the Scintillation proximity kinase assay.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 544.45, ALogP 2.9, HBA 8, HBD 5, PSA 193.55, QED 0.15
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)nn2-c1cccc(P(=O)(O)CC(=O)O)c1
InChIKey: KOCACZCSRDTEKF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of Src protein tyrosine kinase using the Scintillation proximity kinase assay.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 425.34, ALogP 1.75, HBA 8, HBD 4, PSA 164.45, QED 0.35
Compound (SMILES): COc1cccc(-c2nn(-c3cccc(P(=O)(O)CC(=O)O)c3)c3ncnc(N)c23)c1
InChIKey: YUTBKAYRQZNAQK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of Src protein tyrosine kinase using the Scintillation proximity kinase assay.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 439.37, ALogP 2.05, HBA 8, HBD 3, PSA 153.45, QED 0.38
Compound (SMILES): CC1(C)C[C@@H](NC(=O)Nc2cccc3[nH]ncc23)c2ccc(F)cc2O1
InChIKey: AWVYCAFGYUVHBP-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 354.39, ALogP 4.13, HBA 3, HBD 3, PSA 79.04, QED 0.65
Compound (SMILES): Cn1ncc2c(NC(=O)N[C@@H]3CC(C)(C)Oc4cc(F)ccc43)cccc21
InChIKey: KDYCVYMESWOYDY-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 368.41, ALogP 4.14, HBA 4, HBD 2, PSA 68.18, QED 0.71
Compound (SMILES): CCNC(=O)Nc1ccc(C(=O)Nc2ccc3c(C)cc(=O)oc3c2)cn1
InChIKey: XHSGDRIRSVQRAH-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 366.38, ALogP 2.89, HBA 5, HBD 3, PSA 113.33, QED 0.61
Compound (SMILES): CCN(CC)CCCOc1ccc2c(Nc3ccc(NC(=O)NCc4ccccc4)cc3)ncnc2c1
InChIKey: SEMYKOKZLGFZNB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A (unknown origin) using STK substrate 2-biotin by HTRF-KinEASE-STK assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 498.63, ALogP 5.81, HBA 6, HBD 3, PSA 91.41, QED 0.21
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccc(Nc2ncnc3cc(OCCCN4CCCC4)ccc23)cc1
InChIKey: CZXWODTUMHNHMA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A (unknown origin) using STK substrate 2-biotin by HTRF-KinEASE-STK assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 496.62, ALogP 5.56, HBA 6, HBD 3, PSA 91.41, QED 0.25
Compound (SMILES): CCN(CCO)CCCOc1ccc2c(Nc3ccc(NC(=O)NCc4ccccc4)cc3)ncnc2c1
InChIKey: XKYSFDBITLUFEN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A (unknown origin) using STK substrate 2-biotin by HTRF-KinEASE-STK assay
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 514.63, ALogP 4.78, HBA 7, HBD 4, PSA 111.64, QED 0.19
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccc(Nc2ncnc3cc(OCCCN4CCN(CCO)CC4)ccc23)cc1
InChIKey: OTNOYFYUHQDZEF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A (unknown origin) using STK substrate 2-biotin by HTRF-KinEASE-STK assay
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 555.68, ALogP 4.07, HBA 8, HBD 4, PSA 114.88, QED 0.19
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccc(Nc2ncnc3cc(OCCCN4CCC(CO)CC4)ccc23)cc1
InChIKey: DZERDSCGHZUEAK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A (unknown origin) using STK substrate 2-biotin by HTRF-KinEASE-STK assay
Measurement: IC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 540.67, ALogP 5.17, HBA 7, HBD 4, PSA 111.64, QED 0.19
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)ccc23)cc1)NC1CCCCC1
InChIKey: BVSXEPUYNGJRDW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A (unknown origin) using STK substrate 2-biotin by HTRF-KinEASE-STK assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 504.64, ALogP 4.93, HBA 7, HBD 3, PSA 100.64, QED 0.36
Compound (SMILES): CN1CCN(CCCOc2ccc3c(Nc4ccc(NC(=O)NC5CCCCC5)cc4)ncnc3c2)CC1
InChIKey: UGKORVWYIOIXIN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A (unknown origin) using STK substrate 2-biotin by HTRF-KinEASE-STK assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 517.68, ALogP 4.84, HBA 7, HBD 3, PSA 94.65, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3cc(OCCCN4CCCCC4)ccc23)cc1)NC1CCCCC1
InChIKey: HCLRALZLPGWRQY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A (unknown origin) using STK substrate 2-biotin by HTRF-KinEASE-STK assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 502.66, ALogP 6.08, HBA 6, HBD 3, PSA 91.41, QED 0.31
Compound (SMILES): CC1CCCCN1CCCOc1ccc2c(Nc3ccc(NC(=O)NC4CCCCC4)cc3)ncnc2c1
InChIKey: FVOCMDWBLIDMCB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A (unknown origin) using STK substrate 2-biotin by HTRF-KinEASE-STK assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 516.69, ALogP 6.47, HBA 6, HBD 3, PSA 91.41, QED 0.28
Compound (SMILES): CC1CCN(CCCOc2ccc3c(Nc4ccc(NC(=O)NC5CCCCC5)cc4)ncnc3c2)CC1
InChIKey: NTYYMMATFKHAFI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A (unknown origin) using STK substrate 2-biotin by HTRF-KinEASE-STK assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 516.69, ALogP 6.33, HBA 6, HBD 3, PSA 91.41, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3cc(OCCCN4CCCC4)ccc23)cc1)NC1CCCCC1
InChIKey: GRKTXONMLYKNPL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A (unknown origin) using STK substrate 2-biotin by HTRF-KinEASE-STK assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 488.64, ALogP 5.69, HBA 6, HBD 3, PSA 91.41, QED 0.34
Compound (SMILES): CCN(CC)CCCOc1ccc2c(Nc3ccc(NC(=O)NC4CCCCC4)cc3)ncnc2c1
InChIKey: RDNMFMKLAZWNLN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A (unknown origin) using STK substrate 2-biotin by HTRF-KinEASE-STK assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 490.65, ALogP 5.94, HBA 6, HBD 3, PSA 91.41, QED 0.29
Compound (SMILES): CCN(CCO)CCCOc1ccc2c(Nc3ccc(NC(=O)NC4CCCCC4)cc3)ncnc2c1
InChIKey: DLHDVXKHPFNZCD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A (unknown origin) using STK substrate 2-biotin by HTRF-KinEASE-STK assay
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 506.65, ALogP 4.91, HBA 7, HBD 4, PSA 111.64, QED 0.26
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3cc(OCCCN4CCN(CCO)CC4)ccc23)cc1)NC1CCCCC1
InChIKey: WKQYYQRZLFKGNG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A (unknown origin) using STK substrate 2-biotin by HTRF-KinEASE-STK assay
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 547.7, ALogP 4.21, HBA 8, HBD 4, PSA 114.88, QED 0.26
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3cc(OCCCN4CCC(CO)CC4)ccc23)cc1)NC1CCCCC1
InChIKey: HSVPJHAMWLJGAL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A (unknown origin) using STK substrate 2-biotin by HTRF-KinEASE-STK assay
Measurement: IC50 = 796 nM (pChEMBL 6.099999904632568)
Descriptors: MW 532.69, ALogP 5.3, HBA 7, HBD 4, PSA 111.64, QED 0.26
Compound (SMILES): CC1(C(=O)N(CCCC(=O)O)Cc2ccc(Cl)cc2)CCN1C(=O)Cc1coc2ccccc12
InChIKey: VTPQDIDZWTVKMY-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 482.96, ALogP 4.51, HBA 4, HBD 1, PSA 91.06, QED 0.48
Compound (SMILES): CC1(C(=O)N(CC(=O)O)Cc2ccc(Cl)cc2)CCN1C(=O)Cc1coc2ccccc12
InChIKey: IQRXHRLXJWKWSZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 454.91, ALogP 3.73, HBA 4, HBD 1, PSA 91.06, QED 0.59
Compound (SMILES): OC[C@H]1O[C@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIKey: XHSQDZXAVJRBMX-KKOKHZNYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha in human PLC1 cells using (Arg)3(Glu)3Thr(Glu)3 as substrate after 24 hrs in presence of [32P]gammaGTP
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 319.14, ALogP 0.95, HBA 6, HBD 3, PSA 87.74, QED 0.77
Compound (SMILES): CC(C)c1nc(COC(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3cccc4c3COC4)C[C@H]2C(=O)NC(C)(C)C)C(C)C)cs1
InChIKey: HVJDCVDGPGBRLJ-KFIZHRIMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Antiviral activity as inhibition of human liver microsomal Cytochrome P450 3A4
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 763.02, ALogP 4.74, HBA 10, HBD 4, PSA 145.36, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cccc2c1Nc1ccccc1S2)C(=O)N[C@H]1CCOC1O
InChIKey: MCRUVGPFTZPESY-UYHNVOLQSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against on human calpain 1
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 441.55, ALogP 3.26, HBA 6, HBD 4, PSA 99.69, QED 0.47
Compound (SMILES): CC(=O)OC1OCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)c1ccc2c(c1)Nc1ccccc1S2
InChIKey: YTCWZQOLIWKUPG-KHROREGQSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against on calpain 1 in C6 glial cells
Measurement: IC50 = 13340 nM (pChEMBL 4.880000114440918)
Descriptors: MW 483.59, ALogP 3.83, HBA 7, HBD 3, PSA 105.76, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2c(c1)Nc1ccccc1S2)C(=O)N[C@H]1CCOC1O
InChIKey: LHPCGJVWVCFFAG-WSJPMQGYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against on human calpain 1
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 441.55, ALogP 3.26, HBA 6, HBD 4, PSA 99.69, QED 0.47
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCCN1CCc2ccccc2C1
InChIKey: ALWTVFUIPPAQBH-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 612.77, ALogP 4.19, HBA 6, HBD 3, PSA 116.84, QED 0.18
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCc2ccccc2C1
InChIKey: GMTPAJDXCPJPRB-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 550.7, ALogP 3.36, HBA 6, HBD 3, PSA 116.84, QED 0.25
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCCc2ccccc21
InChIKey: YVMYGKAQQWIQNK-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 550.7, ALogP 3.75, HBA 6, HBD 3, PSA 116.84, QED 0.24
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCCN1CCCc2ccccc21
InChIKey: JJAOOYMOIBDGJA-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 612.77, ALogP 4.58, HBA 6, HBD 3, PSA 116.84, QED 0.17
Compound (SMILES): O=C(O)CCC/C=C\C[C@H]1[C@H](F)CC[C@@H]1NS(=O)(=O)c1cccc2cccnc12
InChIKey: WQRIRZONRYDKCT-ALVNHBQLSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 420.51, ALogP 3.83, HBA 4, HBD 2, PSA 96.36, QED 0.47
Compound (SMILES): Cc1c(O)c(CNCC(=O)OCc2ccccc2)c(C)c(C(=O)Oc2c(C)c(C)c(C(=O)Oc3c(C)c(C)c(C(=O)O)c(O)c3C)c(O)c2C)c1O
InChIKey: FWXIKWJMVSCPNM-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14423
Assay: In vitro inhibition of rat secretory Phospholipase A2 (group II).
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 715.75, ALogP 5.95, HBA 12, HBD 6, PSA 209.15, QED 0.08
Compound (SMILES): Cc1ccc(C(=O)N2CCc3ccccc3C2)cc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: YSWHQXPXNDQJSJ-GAHHUZMSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against human immunodeficiency virus protease (HIVP) using protease inhibition assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 678.92, ALogP 5.69, HBA 5, HBD 3, PSA 101.98, QED 0.27
Compound (SMILES): COc1cc(/C=C\c2ccc3c(c2)c2ccccc2n3C)cc(OC)c1OC
InChIKey: VNUUJTWVEXKSOB-KTKRTIGZSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibitory concentration value against bovine brain tubulin polymerization
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 373.45, ALogP 5.53, HBA 4, HBD 0, PSA 32.62, QED 0.43
Compound (SMILES): COc1cc(/C=C/c2ccc3c(c2)c2ccccc2n3C)cc(OC)c1OC
InChIKey: VNUUJTWVEXKSOB-MDZDMXLPSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibitory concentration value against bovine brain tubulin polymerization
Measurement: IC50 >> 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.45, ALogP 5.53, HBA 4, HBD 0, PSA 32.62, QED 0.43
Compound (SMILES): O=C(O)c1cc(N2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)N(c4ccc(O)c(C(=O)O)c4)C5=O)cc3C2=O)ccc1O
InChIKey: IREHTFVCUYMVEO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 580.46, ALogP 3.89, HBA 9, HBD 4, PSA 199.05, QED 0.24
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc4oc5ccccc5c4c3)[nH]c3ccccc23)cc1
InChIKey: OWQHJRZJVMUGIM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 536.7, ALogP 7.99, HBA 3, HBD 2, PSA 75.1, QED 0.17
Compound (SMILES): N#Cc1c(N)cc2c(c1N)Cc1ccc(O)cc1O2
InChIKey: JLCLMPMJISWBAK-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Concentration of 50% inhibition by compound towards mitogen activated protein kinase -activated protein kinase 2
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 253.26, ALogP 2.12, HBA 5, HBD 3, PSA 105.29, QED 0.53
Compound (SMILES): N#Cc1c(N)cc2c(c1N)Cc1cc(O)ccc1O2
InChIKey: YJEOKFZZTRIKSZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Concentration of 50% inhibition by compound towards mitogen activated protein kinase -activated protein kinase 2
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 253.26, ALogP 2.12, HBA 5, HBD 3, PSA 105.29, QED 0.53