lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(OCC12CCN(CC1)CC2)c1c[nH]c2cc(O)c(F)cc12
InChIKey: HMMXUGABDMMBFW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Radioligand Binding Assay: Protocol 1: The assay was conducted following the literature reference Meyer E. M., et al., Analysis of 3-(4-Hydroxy, 2-Methoxybenzylidene) Anabaseine Selectivity and Activity at Human and Rat Alpha-7 Nicotinic Receptors, J. Pharmacol. Exp. Ther., 287: 918-925, 1998. The assay was conducted using the following materials: receptor source: rat brain, radioligand: [125I] α-Bungarotoxin (2200 Ci/mmol) with a final concentration of 1 nM, non-specific determinant: Methyllycaconitine (MLA) [1 μM], reference compound: Methyllycaconitine (MLA), and positive control: Methyllycaconitine (MLA). Incubation Conditions: Reactions were carried out in 20 mM HEPES (pH 7.4) containing 120 mM NaCl, 5 mM KCl, 2.5 mM CaCl2 and 1.2 mM MgSO4 at 37° C. for 90 minutes. The reaction was terminated by rapid vacuum filtration onto glass fiber filters. Radioactivity trapped onto the filters was determined by liquid scintillation counting and compared to control values in order to ascertain any interactions of test compound with the nicotinic, ganglionic binding site.
Measurement: Ki = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 318.35, ALogP 2.66, HBA 4, HBD 2, PSA 65.56, QED 0.85
Compound (SMILES): CC(C)(C)CCN1CCC(Oc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1
InChIKey: XKYFDGSJGZJWLN-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Binding Assay : Probe 2:The assay was carried out in 18 uL low volume plates (Owens Corning) in reaction buffer (50 mM HEPES (NaOH), pH 7.5, 100 mM NaCl, 10 mM MgCl2, 1 mM DTT, 1% Glycerol) using 6.8 nM recombinant, human, C-terminally-His tagged NAMPT, 1 nM Tb-anti-His antibody (Invitrogen, Cat #PV5895), and 200 nM probe (Oregon Green 488-conjugated APO0866; A-1287128.0. Plates were covered, and reactions were carried out for 2-3 hours. Plates were read with Envision (Laser Lantha low volume protocol) after 2 to 3 hours. Excitation was carried out at 337 nm, and the ratio of emission of Oregon Green (520 nm) to terbium (492 nm) was determined and used to calculate IC50 values of test compounds.
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 422.57, ALogP 4.91, HBA 4, HBD 1, PSA 57.7, QED 0.74
Compound (SMILES): COCCC(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(Oc2c(F)cc(/C=C(\C)C(=O)N=C(N)N)cc2F)cc1
InChIKey: CAPURVUBLFSEMG-LVZFUZTISA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE-3-mediated Na+ dependent H+ antiport expressed in opossum kidney cells in presence of NHE-1 antagonist EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 671.72, ALogP 1.44, HBA 9, HBD 4, PSA 202.89, QED 0.06
Compound (SMILES): Cc1cc(F)ccc1Oc1nc2ccccc2nc1C(=O)Nc1ccc(C(=O)O)nc1
InChIKey: GWHMFZRXPZARIW-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62968
Assay: Electrophysiology Assay: Patch clamp electrophysiology was used to assess the efficacy and selectivity of sodium channel blockers in dorsal root ganglion neurons. Rat neurons were isolated from the dorsal root ganglions and maintained in culture for 2 to 10 days in the presence of NGF (50 ng/ml) (culture media consisted of NeurobasalA supplemented with B27, glutamine and antibiotics). Small diameter neurons (nociceptors, 8-12 um in diameter) were visually identified and probed with fine tip glass electrodes connected to an amplifier (Axon Instruments). The "voltage clamp" mode was used to assess the compound's IC50 holding the cells at -60 mV. In addition, the "current clamp" mode was employed to test the efficacy of the compounds in blocking action potential generation in response to current injections.
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 418.38, ALogP 4.22, HBA 6, HBD 2, PSA 114.3, QED 0.5
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12
InChIKey: QVMPQFBFQRGWDF-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 492.51, ALogP 4.58, HBA 8, HBD 2, PSA 111.85, QED 0.37
Compound (SMILES): N#Cc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)c(F)c1
InChIKey: YXSIYLRLPHVHOP-OHUMZHCVSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Activation of full length human recombinant AMPK alpha2/beta1/gamma1 expressed in baculovirus infected sf21 cells using 5'-FAM-SAMS peptide substrate after 45 mins by fluorescence assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 492.89, ALogP 3.86, HBA 7, HBD 2, PSA 113.28, QED 0.44
Compound (SMILES): Cc1ccc2nc(N3CCNCC3)nc(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)c2c1
InChIKey: ZMCFAAJGGLPCSQ-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1484 nM (pChEMBL 5.829999923706055)
Descriptors: MW 470.55, ALogP 4.35, HBA 6, HBD 3, PSA 82.18, QED 0.39
Compound (SMILES): CNC(=O)c1cncc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)c1
InChIKey: YDLOAUQGKCGPNW-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 417.51, ALogP 2.91, HBA 5, HBD 2, PSA 74.69, QED 0.62
Compound (SMILES): O=C(CCCCNc1ccccn1)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIKey: CKPFLCVDCRYWAY-UIOOFZCWSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alphaVbeta1 (unknown origin)-mediated CHO cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incubation for adhesion by crystal violet staining based cell adhesion assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 593.71, ALogP 3.27, HBA 7, HBD 4, PSA 157.8, QED 0.21
Compound (SMILES): OC(COc1ccccc1N1CCNCC1)CN1CCc2ccccc2C1
InChIKey: NZEBDSXOYWGERE-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 10001 nM (pChEMBL 5)
Descriptors: MW 367.49, ALogP 1.89, HBA 5, HBD 2, PSA 47.97, QED 0.82
Compound (SMILES): CN1CCC(c2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)C1
InChIKey: BLZWWZUJJXPUOU-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 393.53, ALogP 2.25, HBA 4, HBD 2, PSA 55.81, QED 0.79
Compound (SMILES): COc1cccc(-c2nc3c(N[C@@H]4C[C@@H](COS(N)(=O)=O)[C@@H](O)C4)ncnc3[nH]2)c1
InChIKey: CYINVTCVKPGKTD-SCRDCRAPSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of recombinant human NAEalpha/N-terminal His-tagged NAEbeta expressed in baculovirus infected insect Sf9 cells using N-terminal FLAG tagged Nedd8 as substrate incubated for 105 mins in presence of N-terminal GST-tagged Ubc12 by FRET assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 434.48, ALogP 0.8, HBA 9, HBD 4, PSA 165.34, QED 0.42
Compound (SMILES): CC(=O)N1CCC(n2ccc3cnc(-c4ccnc(NCC(O)CN5CCc6ccccc6C5)c4)nc32)CC1
InChIKey: LYRBEXPFDJSZHV-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 525.66, ALogP 3.51, HBA 8, HBD 2, PSA 99.41, QED 0.38
Compound (SMILES): OC(COc1cccc(-c2csc3ccccc23)c1)CN1CCc2ccccc2C1
InChIKey: YDCVKPYWYMUMJL-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 415.56, ALogP 5.37, HBA 4, HBD 1, PSA 32.7, QED 0.46
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5ccc(N)cc5)ccc4o3)cc2)cc1
InChIKey: LCYYWRRGEZMPJO-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 20 to 40 mins by fluorescence based assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 535.61, ALogP 4.26, HBA 8, HBD 4, PSA 170.41, QED 0.22
Compound (SMILES): O=C(COc1ccccc1C1CCNCC1)NCC(O)CN1CCc2ccccc2C1
InChIKey: KGDOUSKDMOUNIT-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 423.56, ALogP 2.07, HBA 5, HBD 3, PSA 73.83, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccccc1OCC(=O)NCC(O)CN1CCc2ccccc2C1
InChIKey: BLPQJYLBMADCRK-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 419.5, ALogP 0.25, HBA 6, HBD 3, PSA 121.96, QED 0.56
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)c2ccccc2n1
InChIKey: BTRRBAFAFFRSIL-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 452.35, ALogP 5.84, HBA 5, HBD 3, PSA 78.94, QED 0.34
Compound (SMILES): CC1(C)CC(Nc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CCO1
InChIKey: DBYGPTSKSLPALC-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 437.58, ALogP 3.21, HBA 5, HBD 3, PSA 73.83, QED 0.62
Compound (SMILES): Cn1cnc2ccc(-c3cccc(OCC(O)CN4CCc5c(Cl)cccc5C4)c3)cc21
InChIKey: CATITHWXBHYBAU-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 447.97, ALogP 4.69, HBA 5, HBD 1, PSA 50.52, QED 0.47
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2cc(NCC3CCCCC3)ncn2)[C@H](O)[C@@H]1O
InChIKey: FRWPQUGBKOZURM-KFZJALRRSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of recombinant human NAEalpha/N-terminal His-tagged NAEbeta expressed in baculovirus infected insect Sf9 cells using N-terminal FLAG tagged Nedd8 as substrate incubated for 105 mins in presence of N-terminal GST-tagged Ubc12 by FRET assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 415.52, ALogP 0.21, HBA 9, HBD 5, PSA 159.69, QED 0.4
Compound (SMILES): OC(COc1cccc(CNC2CCNCC2)c1)CN1CCc2ccccc2C1
InChIKey: LDERCLHTDVSNCG-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 395.55, ALogP 2.33, HBA 5, HBD 3, PSA 56.76, QED 0.64
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3ccc4oc(N)nc4c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: NAFFBOIJDJRKKK-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 528.58, ALogP 4.77, HBA 10, HBD 2, PSA 143.67, QED 0.33
Compound (SMILES): C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#N)c2c(=O)n1-c1ccccc1
InChIKey: WZMBWMCGMCGGMW-HNNXBMFYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human recombinant full length N-terminal GST-tagged PI3K p110delta/p85alpha coexpressed in baculovirus infected Sf9 insect cells using diC8PIP2 as substrate incubated for 15 mins followed by substrate addition measured after 2 hr by ADP-Glo luminescence assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 449.47, ALogP 2.98, HBA 8, HBD 2, PSA 131.1, QED 0.43
Compound (SMILES): Cn1cnc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4=O)c3)cc21
InChIKey: BVLUGAKLHFTQFX-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 427.5, ALogP 3.68, HBA 5, HBD 1, PSA 67.59, QED 0.51
Compound (SMILES): O=C(c1cccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)c1)N1CCOCC1
InChIKey: JKTHKTFPQTWFNL-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 472.59, ALogP 3.62, HBA 5, HBD 1, PSA 62.24, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3nc(N4CCOCC4)ncc3Br)CC2)c(C)c1
InChIKey: PDPAWCAMOVBKSG-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BRC/ABL1 (unknown origin) after 40 mins by ADP-Glo assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 496.43, ALogP 2.2, HBA 7, HBD 0, PSA 78.87, QED 0.64
Compound (SMILES): COC(COc1cccc(CNC2CCCC2)c1)CN1CCc2ccccc2C1
InChIKey: OOIBVZIBIMVZRK-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 394.56, ALogP 4.17, HBA 4, HBD 1, PSA 33.73, QED 0.69
Compound (SMILES): CC(=O)Nc1ncccc1OCC(=O)NCC(O)CN1CCc2ccccc2C1
InChIKey: WNCDPWCCQCZNHO-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.46, ALogP 0.95, HBA 6, HBD 3, PSA 103.79, QED 0.61
Compound (SMILES): COc1ccc(Cn2cnc3ccc(-c4cccc(OCC(O)CN5CCc6ccccc6C5)c4)cc32)cc1
InChIKey: UWSWGCSOAZWODN-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 519.65, ALogP 5.56, HBA 6, HBD 1, PSA 59.75, QED 0.28
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(C)c5c(=O)n4C(C)C)c4ncnc(N)c34)cc2s1
InChIKey: ABPFKTABGJCISD-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 538.64, ALogP 4.9, HBA 10, HBD 2, PSA 133.61, QED 0.32
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3ccc4sc(N)nc4c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: AWSSFOKLVIRUTK-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 544.64, ALogP 5.24, HBA 10, HBD 2, PSA 130.53, QED 0.31
Compound (SMILES): OC(COC1CCNCC1)CN1CCc2ccccc2C1
InChIKey: CSKMLOKWKQUELH-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 290.41, ALogP 1.17, HBA 4, HBD 2, PSA 44.73, QED 0.85
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(NC(=O)Cc3ccc(OCCCC(=O)NO)cc3)s2)o1
InChIKey: VGEVFXUUILGVIP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal His6-tagged full length CDK2/N-terminal GST-tagged recombinant full length human cyclin E1 expressed in baculovirus infected SF21 insect cells using histone H1 as substrate after 2 hrs in presence of [gamma-33P]-ATP
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 504.63, ALogP 4.57, HBA 9, HBD 3, PSA 126.58, QED 0.15
Compound (SMILES): CCc1c[nH]c(=O)c2cc(N[C@@H](C(=O)N3CCC[C@@H]3c3cc(NC(=O)OC)ccc3S(=O)(=O)C(C)C)c3ccc(OC)c(OC)c3)ccc12
InChIKey: DOGQKPSHNITKEI-CYTLCNBWSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of recombinant human factor-7a/TF using S2288 as substrate measured after 60 mins
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 690.82, ALogP 5.99, HBA 9, HBD 3, PSA 156.13, QED 0.17
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)n(C(C)C)c(=O)c12
InChIKey: MVSBJPLATZYDIR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 458.5, ALogP 4.17, HBA 8, HBD 2, PSA 111.85, QED 0.42
Compound (SMILES): N#Cc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)c(F)c1
InChIKey: YXSIYLRLPHVHOP-OHUMZHCVSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Activation of full length human recombinant AMPK alpha2/beta1/gamma1 expressed in baculovirus infected sf21 cells using 5'-FAM-SAMS peptide substrate after 45 mins by fluorescence assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 492.89, ALogP 3.86, HBA 7, HBD 2, PSA 113.28, QED 0.44
Compound (SMILES): CCSc1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: DLTBJFNKVNSDQJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 366.53, ALogP 4.75, HBA 4, HBD 2, PSA 43.95, QED 0.62
Compound (SMILES): OCCOc1cccc(CN2CC[C@@H](Nc3cccc4cnccc34)C2)c1
InChIKey: HRCKLYFDWWYCLS-LJQANCHMSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) assessed as inhibition constant
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 363.46, ALogP 3.29, HBA 5, HBD 2, PSA 57.62, QED 0.67
Compound (SMILES): OC[C@]12CO[C@](c3ccc(Cl)c(Cc4ccc(OCCOC5CC5)cc4)c3)(O1)[C@H](O)[C@@H](O)[C@@H]2O
InChIKey: VCZVXZUEEYJYLC-UBCNIHEASA-N
Target: SGLT1 protein (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXI6
Assay: Inhibition Assay: Inhibitory activity of the compounds using SGLT1 and SGLT2.
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 492.95, ALogP 1.52, HBA 8, HBD 4, PSA 117.84, QED 0.39
Compound (SMILES): OC[C@]12COC(c3ccc(Cl)c(Cc4ccc5c(c4)CCO5)c3)(O1)[C@H](O)[C@@H](O)[C@@H]2O
InChIKey: CBFXWKNXMYIBMA-ZEMVHIBLSA-N
Target: SGLT1 protein (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXI6
Assay: Inhibition Assay: Inhibitory activity of the compounds using SGLT1 and SGLT2.
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 434.87, ALogP 0.89, HBA 7, HBD 4, PSA 108.61, QED 0.57
Compound (SMILES): OC[C@]12COC(c3ccc(Cl)c(Cc4ccc(OCC(F)(F)F)cc4)c3)(O1)[C@H](O)[C@@H](O)[C@@H]2O
InChIKey: CFAHXDCMZVZTKY-QBSQKGQOSA-N
Target: SGLT1 protein (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXI6
Assay: Inhibition Assay: Inhibitory activity of the compounds using SGLT1 and SGLT2.
Measurement: IC50 = 14260 nM (pChEMBL 4.849999904632568)
Descriptors: MW 490.86, ALogP 1.9, HBA 7, HBD 4, PSA 108.61, QED 0.49
Compound (SMILES): CC1CN(C(=O)CC#N)C12CCCN(c1ncnc3[nH]ccc13)C2
InChIKey: YAGUGWDMCPHBFF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 324.39, ALogP 1.69, HBA 5, HBD 1, PSA 88.91, QED 0.91
Compound (SMILES): N#CCC(=O)N1CCC12CCCN(c1ncnc3[nH]ccc13)C2
InChIKey: YBSXGRXZZZBXRI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 310.36, ALogP 1.44, HBA 5, HBD 1, PSA 88.91, QED 0.91
Compound (SMILES): N#CCC(=O)N1CC(F)(F)C12CCCN(c1ncnc3[nH]ccc13)C2
InChIKey: VUHWQBJVFDDFAF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected Sf9 cells using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 346.34, ALogP 1.69, HBA 5, HBD 1, PSA 88.91, QED 0.89
Compound (SMILES): CC1CN(C(=O)CC#N)C12CCN(c1ncnc3[nH]ccc13)C2
InChIKey: LOWWYYZBZNSPDT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 310.36, ALogP 1.3, HBA 5, HBD 1, PSA 88.91, QED 0.9
Compound (SMILES): N#CCC(=O)N1CCCC12CCCN(c1ncnc3[nH]ccc13)C2
InChIKey: OTLJPDNWNUSUFF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected Sf9 cells using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 324.39, ALogP 1.83, HBA 5, HBD 1, PSA 88.91, QED 0.91
Compound (SMILES): CC1CC2(CCCN(c3ncnc4[nH]ccc34)C2)N1C(=O)CC#N
InChIKey: LERHPWCVTYPIOK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 324.39, ALogP 1.83, HBA 5, HBD 1, PSA 88.91, QED 0.91
Compound (SMILES): CC1CN(c2ncnc3[nH]ccc23)CC2(CCN2C(=O)CC#N)C1
InChIKey: MZMDRPCGALXDIS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Lck using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 324.39, ALogP 1.69, HBA 5, HBD 1, PSA 88.91, QED 0.91
Compound (SMILES): CC1CCC2(CCN2C(=O)CC#N)CN1c1ncnc2[nH]ccc12
InChIKey: SJUNGZYVBAAXHQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 324.39, ALogP 1.83, HBA 5, HBD 1, PSA 88.91, QED 0.91
Compound (SMILES): CC1(C)CN(C(=O)CC#N)C12CCCN(c1ncnc3[nH]ccc13)C2
InChIKey: XOSMEQOCKMFFJZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 338.42, ALogP 2.08, HBA 5, HBD 1, PSA 88.91, QED 0.91
Compound (SMILES): CC(O)C(=O)N1CCCC12CCCN(c1ncnc3[nH]ccc13)C2
InChIKey: RMIDCDGTWBFPNH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 329.4, ALogP 1.3, HBA 5, HBD 2, PSA 85.35, QED 0.87
Compound (SMILES): CC1CC2(CCCN2C(=O)CC#N)CN1c1ncnc2[nH]ccc12
InChIKey: JGXUWCHHZGRURE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 324.39, ALogP 1.83, HBA 5, HBD 1, PSA 88.91, QED 0.91
Compound (SMILES): C[C@H](CO)Cc1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: OHDAQYLVBQIISH-NSHDSACASA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 284.36, ALogP 2.75, HBA 3, HBD 2, PSA 62.22, QED 0.89
Compound (SMILES): C[C@@H](CO)Cc1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: OHDAQYLVBQIISH-LLVKDONJSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 284.36, ALogP 2.75, HBA 3, HBD 2, PSA 62.22, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)C2CCOC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: ROUKOTHIYUQBSA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 415.49, ALogP 4.53, HBA 4, HBD 2, PSA 80.32, QED 0.64
Compound (SMILES): O=C(Nc1cc2ccc(OC3COC[C@@H]3O)cc2cn1)C1CC1
InChIKey: UHXWQRJLJDTKDQ-MLCCFXAWSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 314.34, ALogP 1.72, HBA 5, HBD 2, PSA 80.68, QED 0.9
Compound (SMILES): O=C(Nc1cc2ccc(OC3COC[C@H]3O)cc2cn1)C1CC1
InChIKey: UHXWQRJLJDTKDQ-GICMACPYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 314.34, ALogP 1.72, HBA 5, HBD 2, PSA 80.68, QED 0.9
Compound (SMILES): CC[C@@H](O)c1cc(C)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)cn1
InChIKey: ZVFYUIBNLRHUCH-HXUWFJFHSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 361.45, ALogP 4.4, HBA 4, HBD 2, PSA 75.11, QED 0.71
Compound (SMILES): CC[C@H](O)c1cc(C)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)cn1
InChIKey: ZVFYUIBNLRHUCH-FQEVSTJZSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 361.45, ALogP 4.4, HBA 4, HBD 2, PSA 75.11, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)C2COCCO2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: KAEZRAWJVXAPDA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 431.49, ALogP 3.91, HBA 5, HBD 2, PSA 89.55, QED 0.64
Compound (SMILES): Cc1cc([C@@H](C)O)ncc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: GUWOFQJDSDHCOO-CYBMUJFWSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 347.42, ALogP 4.01, HBA 4, HBD 2, PSA 75.11, QED 0.75
Compound (SMILES): Cc1cc([C@H](C)O)ncc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: GUWOFQJDSDHCOO-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 347.42, ALogP 4.01, HBA 4, HBD 2, PSA 75.11, QED 0.75
Compound (SMILES): O=C(Nc1cc2ccc(OC3CCC[C@@H]3O)cc2cn1)C1CC1
InChIKey: FSLNTPWBGLDJGV-VYRBHSGPSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 312.37, ALogP 2.88, HBA 4, HBD 2, PSA 71.45, QED 0.91
Compound (SMILES): O=C(Nc1cc2ccc(OC3CCCC[C@H]3O)cc2cn1)C1CC1
InChIKey: AJMMLIAKOKIMHO-TZHYSIJRSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 326.4, ALogP 3.27, HBA 4, HBD 2, PSA 71.45, QED 0.9
Compound (SMILES): O=C(Nc1cc2ccc(OC3CCCC[C@@H]3O)cc2cn1)C1CC1
InChIKey: AJMMLIAKOKIMHO-BHWOMJMDSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 326.4, ALogP 3.27, HBA 4, HBD 2, PSA 71.45, QED 0.9
Compound (SMILES): O=C(Nc1cc2ccc(OC3CCC[C@H]3O)cc2cn1)C1CC1
InChIKey: FSLNTPWBGLDJGV-AAFJCEBUSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 312.37, ALogP 2.88, HBA 4, HBD 2, PSA 71.45, QED 0.91
Compound (SMILES): Cc1cc([C@H](O)C(F)(F)F)ncc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: MGAKERYLYVGEOF-IBGZPJMESA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 401.39, ALogP 4.55, HBA 4, HBD 2, PSA 75.11, QED 0.67
Compound (SMILES): Cc1cc([C@@H](O)C(F)(F)F)ncc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: MGAKERYLYVGEOF-LJQANCHMSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 401.39, ALogP 4.55, HBA 4, HBD 2, PSA 75.11, QED 0.67
Compound (SMILES): Cc1ccncc1-c1ccc2cc(NC(=O)C3CC3(F)F)ncc2c1
InChIKey: DMUUIELIZUQQGM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 339.35, ALogP 4.2, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): Cc1ccncc1-c1ccc2cc(NC(=O)C3C[C@H]3F)ncc2c1
InChIKey: ZAUJQZWLDBQKEZ-OMOCHNIRSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 321.36, ALogP 3.9, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): Cc1ccncc1-c1ccc2cc(NC(=O)C3C[C@@H]3F)ncc2c1
InChIKey: ZAUJQZWLDBQKEZ-LWKPJOBUSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 321.36, ALogP 3.9, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)NC2CCOC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: QGCZJCLYDBEEPE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 415.49, ALogP 4.08, HBA 4, HBD 2, PSA 80.32, QED 0.66
Compound (SMILES): Cc1ccc(F)cc1-c1cc2cnc(NC(=O)C3CC3)cc2c(-c2ccncc2)n1
InChIKey: GZZFNNUPNABKCU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 398.44, ALogP 5.15, HBA 4, HBD 1, PSA 67.77, QED 0.52
Compound (SMILES): Cc1ccncc1-c1ccc2cc(NC(=O)C3CCO3)ncc2c1
InChIKey: OEXCFPPVOQSKIN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 319.36, ALogP 3.33, HBA 4, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): Cc1c(-c2ccc3cc(NC(=O)C4C[C@@H]4F)ncc3c2)cnc([C@@H](O)C(F)(F)F)c1Cl
InChIKey: IWQCEBSBUKDCDT-GSTZGWFYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.0841 nM (pChEMBL 10.079999923706055)
Descriptors: MW 453.82, ALogP 5.15, HBA 4, HBD 2, PSA 75.11, QED 0.54
Compound (SMILES): Cc1c(-c2ccc3cc(NC(=O)C4C[C@@H]4F)ncc3c2)cnc([C@H](O)C(F)(F)F)c1Cl
InChIKey: IWQCEBSBUKDCDT-GDSKCEIESA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.0841 nM (pChEMBL 10.079999923706055)
Descriptors: MW 453.82, ALogP 5.15, HBA 4, HBD 2, PSA 75.11, QED 0.54