lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1nc(-c2ccc3c(c2)OCO3)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: FEQRWFABERLIOV-UHFFFAOYSA-N
Target: Dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WIS7
Assay: Inhibition Assay: Mtb PDH (Lpd+DlaT+AceE) is provided by Dr. Bryk Ruslana. The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (2010) 49:1616-1627 and modified for an online robotics screening system.A solution containing PDH (Lpd=15 μM; DlaT=30 μM; AceE=15 μM) was diluted 2-fold in 100 mM of potassium phosphate buffer (pH 7.0) for the assay. Another reaction solution containing 50 mM potassium phosphate buffer (pH 7.0), 200 μM TPP, 2 mM Pyruvate, 200 μM CoA, 1 mM MgCl2, 1 mM NAD+ was prepared. 5 μL/well of PDH solution was dispensed into 1536-well black plates. Next, 50 nL of each test compound (1 mM dissolved in DMSO) was added into each well. After 30 minutes of incubation, 5 μL/well of reaction solution was added. At the 30th minutes of the reaction, the florescence signal (excitation 360 nm and emission 460 nm) was obtained by Viewlux reader (PerkinElmer).
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 313.27, ALogP -0.23, HBA 9, HBD 0, PSA 101.13, QED 0.61
Compound (SMILES): CCNC(=O)[C@H]1C[C@@](F)(c2ccc(CN3CCCC3)c(F)c2)C1
InChIKey: SXMBKHYDZOCBMT-PPUGGXLSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-n-alpha-methylhistamine from rat histamine H3 receptor homogenate after 60 mins by scintillation counting
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 322.4, ALogP 3.13, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CC(C)Oc1cc(-n2cnc3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1
InChIKey: FZBVNCFBCNXULH-LBPRGKRZSA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Inhibition of Fgr
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 381.42, ALogP 3.64, HBA 7, HBD 2, PSA 93.54, QED 0.53
Compound (SMILES): Cc1cccc2c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)nc(N3CCN(C)CC3)nc12
InChIKey: VNPLXDZLURAZHZ-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of PKCeta by scintillation proximity assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 452.52, ALogP 2.74, HBA 6, HBD 2, PSA 94.22, QED 0.46
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5cccc(Cl)c45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIKey: NSFGGHWNWJTVMO-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of PKCeta by scintillation proximity assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 472.94, ALogP 3.08, HBA 6, HBD 2, PSA 94.22, QED 0.44
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5ccc(Cl)cc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIKey: ZRYGSUWUNVQPFR-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of PKCeta by scintillation proximity assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 472.94, ALogP 3.08, HBA 6, HBD 2, PSA 94.22, QED 0.44
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5cc(Cl)ccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIKey: UHIFMIXIMAHXIB-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of PKCeta by scintillation proximity assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 472.94, ALogP 3.08, HBA 6, HBD 2, PSA 94.22, QED 0.44
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5c(Cl)cccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIKey: AQGHYUYFBXMRBC-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of PKCeta by scintillation proximity assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 472.94, ALogP 3.08, HBA 6, HBD 2, PSA 94.22, QED 0.44
Compound (SMILES): Cc1cccc2c(C3=C(c4nc(N5CCN(C)CC5)nc5ccccc45)C(=O)NC3=O)c[nH]c12
InChIKey: FANQQVWXAKUWNI-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of PKCeta by scintillation proximity assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 452.52, ALogP 2.74, HBA 6, HBD 2, PSA 94.22, QED 0.46
Compound (SMILES): CN1CCN(c2nc(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIKey: OWLWQUHZHTVSAN-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of PKCeta by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 452.52, ALogP 2.44, HBA 7, HBD 1, PSA 83.36, QED 0.48
Compound (SMILES): CC(C)n1cc(C2=C(c3nc(N4CCN(C)CC4)nc4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: JHFLXYPDFJHPMX-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of PKCeta by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 480.57, ALogP 3.48, HBA 7, HBD 1, PSA 83.36, QED 0.45
Compound (SMILES): Cc1[nH]c2ccccc2c1C1=C(c2nc(N3CCN(C)CC3)nc3ccccc23)C(=O)NC1=O
InChIKey: UWFSHWFUBYEFAT-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of PKCeta by scintillation proximity assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 452.52, ALogP 2.74, HBA 6, HBD 2, PSA 94.22, QED 0.46
Compound (SMILES): Cn1cc(C2=C(c3nc(N4CCNCC4)nc4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: URLJNGHIJZMXTK-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of PKCeta by scintillation proximity assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 438.49, ALogP 2.1, HBA 7, HBD 2, PSA 92.15, QED 0.48
Compound (SMILES): c1cnc2c(c1)C[C@@]1(CN3CCC1CC3)O2
InChIKey: OCKIPDMKGPYYJS-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from rat alpha7 nAChR expressed in HEK293 cell membranes after 2 hrs by topcount scintillation counting analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 216.28, ALogP 1.48, HBA 3, HBD 0, PSA 25.36, QED 0.66
Compound (SMILES): O=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2ccccc12
InChIKey: TXCYUSKWBHUVEP-CYBMUJFWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in Xenopus oocyte
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 270.34, ALogP 1.39, HBA 3, HBD 2, PSA 61.02, QED 0.87
Compound (SMILES): COc1ccccc1-c1cccc2cc(C(=O)N[C@H]3CN4CCC3CC4)oc12
InChIKey: GUUAJKBOCMZUJW-IBGZPJMESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding Assay: The [3H]-methyllycaconitine binding assay is a modification of the method described by Davies et al. in Neuropharmacol. 1999, 38, 679-690.Rat brain tissue (hippocampus or whole brain) is homogenized in homogenization buffer (10% w/v, 0.32 M sucrose, 1 mM EDTA, 0.1 mM phenylmethylsulphonyl fluoride (PMSF), 0.01% (w/v) NaN3, pH 7.4, 4 C.) at 600 rpm in a glass homogenizer. The homogenate is centrifuged (1000xg, 4 C., 10 min) and the supernatant is removed. The pellet is resuspended (20% w/v) and the suspension is centrifuged (1000xg, 4 C., 10 min). The two supernatants are combined and centrifuged (15 000xg, 4 C., 30 min). The pellet obtained in this way is referred to as the P2 fraction.The P2 pellet is suspended in binding buffer (50 mM Tris-HCl, 1 mM MgCl2, 120 mM NaCl, 5 mM KCl, 2 mM CaCl2, pH 7.4), and the suspension is centrifuged (15 000xg, 4 C., 30 min), twice.The residue is resuspended in binding buffer and incubated in a volume of 250 ul.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 376.46, ALogP 3.93, HBA 4, HBD 1, PSA 54.71, QED 0.75
Compound (SMILES): CN1CC2CN(c3ccc(-c4ccccc4)nn3)CC2C1
InChIKey: GTMRUYCIJSNXGB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]-MLA from alpha7 nAChR in rat brain membranes
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 280.38, ALogP 2.14, HBA 4, HBD 0, PSA 32.26, QED 0.84
Compound (SMILES): c1cc2cc(-c3ccc(O[C@H]4CN5CCC4CC5)nn3)ccc2[nH]1
InChIKey: LUKNJAQKVPBDSC-SFHVURJKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in Xenopus oocyte
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 320.4, ALogP 3.1, HBA 4, HBD 1, PSA 54.04, QED 0.81
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(Cl)c2s1
InChIKey: SSRDSYXGYPJKRR-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 320.85, ALogP 3.38, HBA 3, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YZXVMOOMKNHPNU-OPOFVLAOSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Binding affinity to rat KISS1R
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 1316.49
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GRKFAKKVJNTEAI-CFZMOFKZSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding affinity to human KISS1R
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 1317.48
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZFZUZPTXXFNAJK-OBCLEYQXSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Binding affinity to rat KISS1R
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 1279.43
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GRKFAKKVJNTEAI-ITZUCHLESA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Binding affinity to rat KISS1R
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 1317.48
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZFZUZPTXXFNAJK-WKBJBXILSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding affinity to human KISS1R expressed in CHO cell membranes
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 1279.43
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C)[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)CC(N)=O
InChIKey: UNKNXDWBSNQELQ-LEOXJPRUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOR expressed in HEK293 cell membrane by liquid scintillation counting
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 511.62, ALogP 0.4, HBA 6, HBD 4, PSA 159.06, QED 0.34
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C)[C@H](C)C(=O)N[C@H]1Cc2ccccc2CN(CC(N)=O)C1=O
InChIKey: XIEQJBFSORDBIQ-VSDWSMLSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOR expressed in HEK293 cell membrane by liquid scintillation counting
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 509.61, ALogP 0.28, HBA 6, HBD 4, PSA 159.06, QED 0.4
Compound (SMILES): C[C@@H](NC(=O)c1ccc(OCc2cccc(F)c2)nc1)C(C)(C)C
InChIKey: VOYBJCDMLJODRK-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of mGluR1
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.4, ALogP 3.96, HBA 3, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccccc1F
InChIKey: CPZGYCQRKVAJBS-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory Assay: This test is based on measuring the expression of the AKT protein phosphorylated on serine 473. The phosphorylation of AKT (pAKT) is measured by western blotting in the PC3 human prostate carcinoma line (ATCC CRL-1435), using an antibody that specifically recognises pAKT-S473.On day 1, the PC3 cells are seeded into 6-well plates (TPP, #92006) at the concentration of 0.8x106 cells/well in 1800 ul of DMEM medium (DMEM Gibco #11960-044) containing 10% of foetal calf serum (SVF Gibco, #10500-056) and 1% glutamine (L-Glu Gibco #25030-024), and incubated at 37 C., 5% CO2, overnight.On day 2, the cells are incubated in the presence or absence of the test products for 1 to 2 hours at 37 C. in the presence of 5% CO2. The molecules, diluted in dimethyl sulphoxide (DMSO Sigma #D2650), are added from a 10-times concentrated stock solution, the final percentage of DMSO being 0.1%. The molecules are tested either at a single concentration of less than or equal to 10 uM, or ....
Measurement: IC50 = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 332.34, ALogP 0.93, HBA 5, HBD 2, PSA 87.32, QED 0.87
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1cccc(F)c1
InChIKey: IOXCDNUKVBQRKI-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory Assay: This test is based on measuring the expression of the AKT protein phosphorylated on serine 473. The phosphorylation of AKT (pAKT) is measured by western blotting in the PC3 human prostate carcinoma line (ATCC CRL-1435), using an antibody that specifically recognises pAKT-S473.On day 1, the PC3 cells are seeded into 6-well plates (TPP, #92006) at the concentration of 0.8x106 cells/well in 1800 ul of DMEM medium (DMEM Gibco #11960-044) containing 10% of foetal calf serum (SVF Gibco, #10500-056) and 1% glutamine (L-Glu Gibco #25030-024), and incubated at 37 C., 5% CO2, overnight.On day 2, the cells are incubated in the presence or absence of the test products for 1 to 2 hours at 37 C. in the presence of 5% CO2. The molecules, diluted in dimethyl sulphoxide (DMSO Sigma #D2650), are added from a 10-times concentrated stock solution, the final percentage of DMSO being 0.1%. The molecules are tested either at a single concentration of less than or equal to 10 uM, or ....
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 332.34, ALogP 0.93, HBA 5, HBD 2, PSA 87.32, QED 0.87
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)cc1
InChIKey: NPAUEGMLUVJJFP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.34, ALogP 0.93, HBA 5, HBD 2, PSA 87.32, QED 0.87
Compound (SMILES): Cc1ccccc1NC(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1
InChIKey: OKMBPDCVLICEHC-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory Assay: This test is based on measuring the expression of the AKT protein phosphorylated on serine 473. The phosphorylation of AKT (pAKT) is measured by western blotting in the PC3 human prostate carcinoma line (ATCC CRL-1435), using an antibody that specifically recognises pAKT-S473.On day 1, the PC3 cells are seeded into 6-well plates (TPP, #92006) at the concentration of 0.8x106 cells/well in 1800 ul of DMEM medium (DMEM Gibco #11960-044) containing 10% of foetal calf serum (SVF Gibco, #10500-056) and 1% glutamine (L-Glu Gibco #25030-024), and incubated at 37 C., 5% CO2, overnight.On day 2, the cells are incubated in the presence or absence of the test products for 1 to 2 hours at 37 C. in the presence of 5% CO2. The molecules, diluted in dimethyl sulphoxide (DMSO Sigma #D2650), are added from a 10-times concentrated stock solution, the final percentage of DMSO being 0.1%. The molecules are tested either at a single concentration of less than or equal to 10 uM, or ....
Measurement: IC50 = 3498 nM (pChEMBL 5.460000038146973)
Descriptors: MW 328.37, ALogP 1.1, HBA 5, HBD 2, PSA 87.32, QED 0.88
Compound (SMILES): Cc1cccc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)c1
InChIKey: DDXPRTGQPKUVPV-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory Assay: This test is based on measuring the expression of the AKT protein phosphorylated on serine 473. The phosphorylation of AKT (pAKT) is measured by western blotting in the PC3 human prostate carcinoma line (ATCC CRL-1435), using an antibody that specifically recognises pAKT-S473.On day 1, the PC3 cells are seeded into 6-well plates (TPP, #92006) at the concentration of 0.8x106 cells/well in 1800 ul of DMEM medium (DMEM Gibco #11960-044) containing 10% of foetal calf serum (SVF Gibco, #10500-056) and 1% glutamine (L-Glu Gibco #25030-024), and incubated at 37 C., 5% CO2, overnight.On day 2, the cells are incubated in the presence or absence of the test products for 1 to 2 hours at 37 C. in the presence of 5% CO2. The molecules, diluted in dimethyl sulphoxide (DMSO Sigma #D2650), are added from a 10-times concentrated stock solution, the final percentage of DMSO being 0.1%. The molecules are tested either at a single concentration of less than or equal to 10 uM, or ....
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 328.37, ALogP 1.1, HBA 5, HBD 2, PSA 87.32, QED 0.88
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(Cl)cc1
InChIKey: WANOJUXINQJWKS-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory Assay: This test is based on measuring the expression of the AKT protein phosphorylated on serine 473. The phosphorylation of AKT (pAKT) is measured by western blotting in the PC3 human prostate carcinoma line (ATCC CRL-1435), using an antibody that specifically recognises pAKT-S473.On day 1, the PC3 cells are seeded into 6-well plates (TPP, #92006) at the concentration of 0.8x106 cells/well in 1800 ul of DMEM medium (DMEM Gibco #11960-044) containing 10% of foetal calf serum (SVF Gibco, #10500-056) and 1% glutamine (L-Glu Gibco #25030-024), and incubated at 37 C., 5% CO2, overnight.On day 2, the cells are incubated in the presence or absence of the test products for 1 to 2 hours at 37 C. in the presence of 5% CO2. The molecules, diluted in dimethyl sulphoxide (DMSO Sigma #D2650), are added from a 10-times concentrated stock solution, the final percentage of DMSO being 0.1%. The molecules are tested either at a single concentration of less than or equal to 10 uM, or ....
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 348.79, ALogP 1.44, HBA 5, HBD 2, PSA 87.32, QED 0.87
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1cccc(Cl)c1
InChIKey: CMRWHXYMZPXJTM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.79, ALogP 1.44, HBA 5, HBD 2, PSA 87.32, QED 0.87
Compound (SMILES): COc1cccc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)c1
InChIKey: RUVSRIAGPJOKFO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.37, ALogP 0.8, HBA 6, HBD 2, PSA 96.55, QED 0.83
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1cccc(Br)c1
InChIKey: NPBHHSSAUGKQQZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.24, ALogP 1.55, HBA 5, HBD 2, PSA 87.32, QED 0.82
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)c(F)c1
InChIKey: ROOJZDCDUIGSPK-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory Assay: This test is based on measuring the expression of the AKT protein phosphorylated on serine 473. The phosphorylation of AKT (pAKT) is measured by western blotting in the PC3 human prostate carcinoma line (ATCC CRL-1435), using an antibody that specifically recognises pAKT-S473.On day 1, the PC3 cells are seeded into 6-well plates (TPP, #92006) at the concentration of 0.8x106 cells/well in 1800 ul of DMEM medium (DMEM Gibco #11960-044) containing 10% of foetal calf serum (SVF Gibco, #10500-056) and 1% glutamine (L-Glu Gibco #25030-024), and incubated at 37 C., 5% CO2, overnight.On day 2, the cells are incubated in the presence or absence of the test products for 1 to 2 hours at 37 C. in the presence of 5% CO2. The molecules, diluted in dimethyl sulphoxide (DMSO Sigma #D2650), are added from a 10-times concentrated stock solution, the final percentage of DMSO being 0.1%. The molecules are tested either at a single concentration of less than or equal to 10 uM, or ....
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 350.33, ALogP 1.07, HBA 5, HBD 2, PSA 87.32, QED 0.86
Compound (SMILES): Cc1cc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)ccc1F
InChIKey: RPNYSADTAYSTDL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.36, ALogP 1.24, HBA 5, HBD 2, PSA 87.32, QED 0.87
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)c(Cl)c1
InChIKey: SBBKINLPXCJMBI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.78, ALogP 1.58, HBA 5, HBD 2, PSA 87.32, QED 0.86
Compound (SMILES): COc1cc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)ccc1F
InChIKey: UNDRYPNXYPXVPQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.36, ALogP 0.94, HBA 6, HBD 2, PSA 96.55, QED 0.82
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)c(Br)c1
InChIKey: VYALMGYTNFNPPK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 411.23, ALogP 1.69, HBA 5, HBD 2, PSA 87.32, QED 0.8
Compound (SMILES): COC(=O)c1cc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)ccc1F
InChIKey: FQCKWXYGQSRKDC-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory Assay: This test is based on measuring the expression of the AKT protein phosphorylated on serine 473. The phosphorylation of AKT (pAKT) is measured by western blotting in the PC3 human prostate carcinoma line (ATCC CRL-1435), using an antibody that specifically recognises pAKT-S473.On day 1, the PC3 cells are seeded into 6-well plates (TPP, #92006) at the concentration of 0.8x106 cells/well in 1800 ul of DMEM medium (DMEM Gibco #11960-044) containing 10% of foetal calf serum (SVF Gibco, #10500-056) and 1% glutamine (L-Glu Gibco #25030-024), and incubated at 37 C., 5% CO2, overnight.On day 2, the cells are incubated in the presence or absence of the test products for 1 to 2 hours at 37 C. in the presence of 5% CO2. The molecules, diluted in dimethyl sulphoxide (DMSO Sigma #D2650), are added from a 10-times concentrated stock solution, the final percentage of DMSO being 0.1%. The molecules are tested either at a single concentration of less than or equal to 10 uM, or ....
Measurement: IC50 = 5865 nM (pChEMBL 5.230000019073486)
Descriptors: MW 390.37, ALogP 0.71, HBA 7, HBD 2, PSA 113.62, QED 0.72
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIKey: ZHUGIRWYGVFSFO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory Assay: This test is based on measuring the expression of the AKT protein phosphorylated on serine 473. The phosphorylation of AKT (pAKT) is measured by western blotting in the PC3 human prostate carcinoma line (ATCC CRL-1435), using an antibody that specifically recognises pAKT-S473.On day 1, the PC3 cells are seeded into 6-well plates (TPP, #92006) at the concentration of 0.8x106 cells/well in 1800 ul of DMEM medium (DMEM Gibco #11960-044) containing 10% of foetal calf serum (SVF Gibco, #10500-056) and 1% glutamine (L-Glu Gibco #25030-024), and incubated at 37 C., 5% CO2, overnight.On day 2, the cells are incubated in the presence or absence of the test products for 1 to 2 hours at 37 C. in the presence of 5% CO2. The molecules, diluted in dimethyl sulphoxide (DMSO Sigma #D2650), are added from a 10-times concentrated stock solution, the final percentage of DMSO being 0.1%. The molecules are tested either at a single concentration of less than or equal to 10 uM, or ....
Measurement: IC50 = 6155 nM (pChEMBL 5.210000038146973)
Descriptors: MW 377.33, ALogP 0.83, HBA 7, HBD 2, PSA 130.46, QED 0.58
Compound (SMILES): Cn1c(CC(=O)Nc2ccccc2)nc(N2CCOCC2)cc1=O
InChIKey: UOVQMPIROGSARP-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory Assay: This test is based on measuring the expression of the AKT protein phosphorylated on serine 473 (P-AKT-S473), in the PC3 human prostate carcinoma line, by means of the technique based on a sandwich immunoassay using the MSD Multi-spot Biomarker Detection kit from Meso Scale Discovery: phospho-Akt (Ser473) whole cell lysate kit (#K151CAD) or phospho-Akt (Ser473)/Total Akt whole cell lysate kit (#K15100D). The primary antibody specific for P-AKT-S473 (Kit #K151CAD) is coated on to an electrode in each well of the 96-well plates of the MSD, kit: after the addition of a protein lysate to each well, the signal is visualised by adding a secondary detection antibody labelled with an electrochemoluminescent compound. The procedure followed is that described in the kit.On day 1, the PC3 cells are seeded into 96-well plates (TPP, #92096) at the concentration of 35 000 cells/well in 200 ul of DMEM medium (DMEM Gibco #11960-044) containing 10% of foetal calf serum (FCS Gibco, #10500-056).
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 328.37, ALogP 0.8, HBA 6, HBD 1, PSA 76.46, QED 0.9
Compound (SMILES): Cn1c(CC(=O)Nc2ccc(F)c(F)c2)nc(N2CCOCC2)cc1=O
InChIKey: GJTBVVJONJTXEZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory Assay: This test is based on measuring the expression of the AKT protein phosphorylated on serine 473 (P-AKT-S473), in the PC3 human prostate carcinoma line, by means of the technique based on a sandwich immunoassay using the MSD Multi-spot Biomarker Detection kit from Meso Scale Discovery: phospho-Akt (Ser473) whole cell lysate kit (#K151CAD) or phospho-Akt (Ser473)/Total Akt whole cell lysate kit (#K15100D). The primary antibody specific for P-AKT-S473 (Kit #K151CAD) is coated on to an electrode in each well of the 96-well plates of the MSD, kit: after the addition of a protein lysate to each well, the signal is visualised by adding a secondary detection antibody labelled with an electrochemoluminescent compound. The procedure followed is that described in the kit.On day 1, the PC3 cells are seeded into 96-well plates (TPP, #92096) at the concentration of 35 000 cells/well in 200 ul of DMEM medium (DMEM Gibco #11960-044) containing 10% of foetal calf serum (FCS Gibco, #10500-056).
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 364.35, ALogP 1.08, HBA 6, HBD 1, PSA 76.46, QED 0.88
Compound (SMILES): Cn1c(CC(=O)Nc2ccc(F)c(Br)c2)nc(N2CCOCC2)cc1=O
InChIKey: LCPAGUVIHXELDS-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory Assay: This test is based on measuring the expression of the AKT protein phosphorylated on serine 473 (P-AKT-S473), in the PC3 human prostate carcinoma line, by means of the technique based on a sandwich immunoassay using the MSD Multi-spot Biomarker Detection kit from Meso Scale Discovery: phospho-Akt (Ser473) whole cell lysate kit (#K151CAD) or phospho-Akt (Ser473)/Total Akt whole cell lysate kit (#K15100D). The primary antibody specific for P-AKT-S473 (Kit #K151CAD) is coated on to an electrode in each well of the 96-well plates of the MSD, kit: after the addition of a protein lysate to each well, the signal is visualised by adding a secondary detection antibody labelled with an electrochemoluminescent compound. The procedure followed is that described in the kit.On day 1, the PC3 cells are seeded into 96-well plates (TPP, #92096) at the concentration of 35 000 cells/well in 200 ul of DMEM medium (DMEM Gibco #11960-044) containing 10% of foetal calf serum (FCS Gibco, #10500-056).
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 425.26, ALogP 1.7, HBA 6, HBD 1, PSA 76.46, QED 0.81
Compound (SMILES): COc1cc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)n2C)ccc1F
InChIKey: BOTZGFPBBZKZFQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory Assay: This test is based on measuring the expression of the AKT protein phosphorylated on serine 473 (P-AKT-S473), in the PC3 human prostate carcinoma line, by means of the technique based on a sandwich immunoassay using the MSD Multi-spot Biomarker Detection kit from Meso Scale Discovery: phospho-Akt (Ser473) whole cell lysate kit (#K151CAD) or phospho-Akt (Ser473)/Total Akt whole cell lysate kit (#K15100D). The primary antibody specific for P-AKT-S473 (Kit #K151CAD) is coated on to an electrode in each well of the 96-well plates of the MSD, kit: after the addition of a protein lysate to each well, the signal is visualised by adding a secondary detection antibody labelled with an electrochemoluminescent compound. The procedure followed is that described in the kit.On day 1, the PC3 cells are seeded into 96-well plates (TPP, #92096) at the concentration of 35 000 cells/well in 200 ul of DMEM medium (DMEM Gibco #11960-044) containing 10% of foetal calf serum (FCS Gibco, #10500-056).
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 376.39, ALogP 0.95, HBA 7, HBD 1, PSA 85.69, QED 0.84
Compound (SMILES): Cn1c(CC(=O)Nc2ccc(F)c(Cl)c2)nc(N2CCOCC2)cc1=O
InChIKey: GGNJJMKBSUZZTH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.81, ALogP 1.59, HBA 6, HBD 1, PSA 76.46, QED 0.87
Compound (SMILES): Cl.Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2cc(F)ccc2Cl)c2ccc(C(=O)O)cc21
InChIKey: PAVGMVFHWIYGKG-PKLMIRHRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.93, ALogP 3.35, HBA 7, HBD 2, PSA 106.38, QED 0.46
Compound (SMILES): NCCNc1nc(-c2ccncc2)cc2ccccc12
InChIKey: CMPYJCKDXNDOGF-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant human PKCtheta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 264.33, ALogP 2.67, HBA 4, HBD 2, PSA 63.83, QED 0.76
Compound (SMILES): NCCNc1nc(-c2ccncc2)cc2ncccc12
InChIKey: LADIDEKFWKOIAL-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant human PKCtheta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 265.32, ALogP 2.06, HBA 5, HBD 2, PSA 76.72, QED 0.75
Compound (SMILES): NCCNc1nc(-c2ccncc2)cc2ccncc12
InChIKey: WMHOCZAKJFCHBH-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant human PKCtheta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 265.32, ALogP 2.06, HBA 5, HBD 2, PSA 76.72, QED 0.75
Compound (SMILES): NCCNc1cc(-c2ccncc2)cc2cnccc12
InChIKey: CGIUQTLYFGDGTD-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant human PKCtheta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 264.33, ALogP 2.67, HBA 4, HBD 2, PSA 63.83, QED 0.76
Compound (SMILES): NCCNc1nc(-c2ccncc2)nc2cnccc12
InChIKey: JHLONFVVTLRHIZ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant human PKCtheta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 266.31, ALogP 1.46, HBA 6, HBD 2, PSA 89.61, QED 0.74
Compound (SMILES): NCCOc1nc(-c2ccncc2)cc2cnccc12
InChIKey: DAGKXAWMGQZKFD-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant human PKCtheta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 948 nM (pChEMBL 6.019999980926514)
Descriptors: MW 266.3, ALogP 2.03, HBA 5, HBD 1, PSA 73.92, QED 0.78
Compound (SMILES): C[C@H](N)CNc1nc(-c2ccncc2)cc2cnccc12
InChIKey: YUJAAMQBNNAQRP-NSHDSACASA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant human PKCtheta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 279.35, ALogP 2.45, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CC(C)(N)CNc1nc(-c2ccncc2)cc2cnccc12
InChIKey: WNDOFCPEDZYDPL-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant human PKCtheta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 293.37, ALogP 2.84, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): NC(CNc1nc(-c2ccncc2)cc2cnccc12)Cc1ccccc1
InChIKey: UNULBQHMZBESJQ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant human PKCtheta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 355.45, ALogP 3.67, HBA 5, HBD 2, PSA 76.72, QED 0.55
Compound (SMILES): CN(CCN)c1nc(-c2ccncc2)cc2cnccc12
InChIKey: AJFLRCLZEMUXCH-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant human PKCtheta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 279.35, ALogP 2.09, HBA 5, HBD 1, PSA 67.93, QED 0.79
Compound (SMILES): CNCCNc1nc(-c2ccncc2)cc2cnccc12
InChIKey: GIVLJYSTNKNCGZ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant human PKCtheta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 997 nM (pChEMBL 6)
Descriptors: MW 279.35, ALogP 2.32, HBA 5, HBD 2, PSA 62.73, QED 0.7
Compound (SMILES): c1cc(-c2cc3cnccc3c(N3CCCNCC3)n2)ccn1
InChIKey: VLUGUCDUHZVABE-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant human PKCtheta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 305.39, ALogP 2.49, HBA 5, HBD 1, PSA 53.94, QED 0.79
Compound (SMILES): NC1CCCN(c2nc(-c3ccncc3)cc3cnccc23)C1
InChIKey: KHGDEZDNICAMOO-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant human PKCtheta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 305.39, ALogP 2.62, HBA 5, HBD 1, PSA 67.93, QED 0.79
Compound (SMILES): NCCCNc1nc(-c2ccncc2)cc2cnccc12
InChIKey: QYTBMLLWBZLPMF-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant human PKCtheta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 279.35, ALogP 2.45, HBA 5, HBD 2, PSA 76.72, QED 0.7
Compound (SMILES): OCCNc1nc(-c2ccncc2)cc2cnccc12
InChIKey: ZZKAMKCYEYGTEB-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant human PKCtheta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 266.3, ALogP 2.1, HBA 5, HBD 2, PSA 70.93, QED 0.76
Compound (SMILES): O=C1CN(c2nc(-c3ccncc3)cc3cnccc23)CCN1
InChIKey: VSSNHBWGDBKVPE-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant human PKCtheta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 305.34, ALogP 1.63, HBA 5, HBD 1, PSA 71.01, QED 0.78
Compound (SMILES): CC(C)(N)CNc1nc(-c2cccnc2)cc2cnccc12
InChIKey: LVTMCZDGGRXWOX-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant human PKCtheta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 293.37, ALogP 2.84, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CC(C)(N)CNc1nc(-c2ccnc(N)c2)cc2cnccc12
InChIKey: WZFQFSZXBRORHS-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant human PKCtheta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 308.39, ALogP 2.42, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): CC(C)Nc1cc(-c2cc3cnccc3c(NCC(C)(C)N)n2)ccn1
InChIKey: RNYFYIRYVORHDX-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant human PKCtheta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 350.47, ALogP 3.66, HBA 6, HBD 3, PSA 88.75, QED 0.63
Compound (SMILES): CC(C)(N)CNc1nc(-c2ccncc2F)cc2cnccc12
InChIKey: DVMQYKHCZLPSAP-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant human PKCtheta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 311.36, ALogP 2.98, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CC(C)(N)CNc1nc(-c2ccncc2Cl)cc2cnccc12
InChIKey: LBRQDCWYCRVFAG-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant human PKCtheta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 327.82, ALogP 3.49, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): Cc1cnccc1-c1cc2cnccc2c(NCC(C)(C)N)n1
InChIKey: NCMIECXUNJAKKP-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant human PKCtheta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 307.4, ALogP 3.15, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to human recombinant DPP4 (39 to 766 residues) at 5 uM by isothermal titration calorimetry
Measurement: Kd = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): COc1ccc2c(c1CN1CCNCC1)O/C(=C\c1n[nH]c3ccccc13)C2=O
InChIKey: HZMQZYRYZGLOKJ-NDENLUEZSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) using FL-Peptide 1 (5-FAM-AKRRRLSSLRA-COOH) substrate incubated for 2 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 390.44, ALogP 2.59, HBA 6, HBD 2, PSA 79.48, QED 0.67
Compound (SMILES): Clc1cccc(-c2c[nH]nn2)c1
InChIKey: VLAULFMSWJFSFA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 179.61, ALogP 2.13, HBA 2, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): Oc1ccccc1-c1c[nH]nn1
InChIKey: CMKIPUDSZBGVQI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 161.16, ALogP 1.18, HBA 3, HBD 2, PSA 61.8, QED 0.66
Compound (SMILES): Nc1ccccc1-c1c[nH]nn1
InChIKey: JPJQVQXZTYHISZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 160.18, ALogP 1.05, HBA 3, HBD 2, PSA 67.59, QED 0.61
Compound (SMILES): CC(C)(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21)S(C)(=O)=O.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: DKBQZUJQVFVBMF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK after 5 mins
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 562.48, ALogP 5.21, HBA 8, HBD 2, PSA 115.21, QED 0.29
Compound (SMILES): Oc1ccc(Cl)cc1-c1c[nH]nn1
InChIKey: NBDFMTBYKCBTSW-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO transfected in mouse P815B clone 19 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 195.61, ALogP 1.83, HBA 3, HBD 2, PSA 61.8, QED 0.73
Compound (SMILES): CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@H]([C@@H](C)O)OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H]1C)c1cccc(O)c1
InChIKey: REAZZDPREXHWNV-HJUJCDCNSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of [3H]PDBu binding to PKCeta C1B domain
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 592.73, ALogP 4.39, HBA 10, HBD 3, PSA 140.98, QED 0.39
Compound (SMILES): C[C@@H]1CC(C)(C)[C@@]23C[C@@H](C[C@@H](CCCCc4cccc(O)c4)O2)OC(=O)C[C@H](CO)OC(=O)C[C@@H]1O3
InChIKey: LPMWTDXPUOFZOV-NYQPXYKCSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of [3H]PDBu binding to PKCeta C1B domain
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 504.62, ALogP 4.04, HBA 8, HBD 2, PSA 111.52, QED 0.44
Compound (SMILES): C[C@H]1[C@@H]2C[C@@]3(O[C@H](CCC3(C)C)CC(=O)O[C@@H](CO)CC(=O)O2)O[C@@H]1CCCCc1cccc(O)c1
InChIKey: SWKUTOXEFLDOID-PYCRRGESSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of [3H]PDBu binding to PKCepsilon C1B domain
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 504.62, ALogP 4.04, HBA 8, HBD 2, PSA 111.52, QED 0.44
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cccc(-c4ccc5nc(NC(=O)C6CC6)sc5n4)c3)cc2C(F)(F)F)CC1
InChIKey: VTWWRKFUHCSCEW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Kinase Screen Assay: KINOMEscan (Ambit Biosciences, San Diego, Calif.), a high-throughput method for screening small molecular agents against a large panel of human kinases, was utilized for compound 2. The technology is a competition binding assay that profiled the selectivity of compound 2 against 350 kinases, each fused to a proprietary tag. The quantity of each kinase bound to an immobilized, active site-directed ligand was measured in the presence and absence of compound 2.
Measurement: Kd = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 608.69, ALogP 6.12, HBA 7, HBD 2, PSA 90.46, QED 0.25
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)n[nH]1)c1ccccc1
InChIKey: ZNIQLYYOYYLSEW-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human coagulation factor XIIA using Boc-Gln-Gly-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 264.29, ALogP 2.72, HBA 3, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): COc1nc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C)ccc1-n1cnc(C)c1
InChIKey: ZQYDYFCAHHBFKE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 428.47, ALogP 5.02, HBA 7, HBD 1, PSA 69.79, QED 0.43