lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c3)c2cc1OC
InChIKey: HFYIZLRRKJSQDC-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Competition Binding Assay: Competition binding assays used herein were developed, validated and performed as described in Fabian et al., Nature Biotechnology 2005, 23, 329-336. Kinases were produced as fusions to T7 phage (See, Fabian et al. or WO04/015142) or alternatively, the kinases were expressed in HEK-293 cells and subsequently tagged with DNA for PCR detection (See, WO08/005310). For the binding assays, streptavidin-coated magnetic beads were treated with biotinylated affinity ligands for 30 min at room temperature to generate affinity resins. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce non-specific binding. Binding reactions were assembled by combining kinase, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). Test compounds were prepared as 100× stocks in DMSO and rapidly diluted into the aqueous environment. DMSO was added to control assays lacking a test compound. Primary screen interactions were performed in polypropylene 384-well plates in a final volume of 34 μL, while Kd determinations were performed in polystyrene 96-well plates in a final volume of 135 μL. The assay plates were incubated at room temperature with shaking for 1 hour, long enough for binding reactions to reach equilibrium, and the affinity beads were washed extensively with wash buffer (1×PBS, 0.05% Tween 20) to remove unbound protein. The beads were then resuspended in elution buffer (1×PBS, 0.05% Tween 20, 2 μM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 min. The kinase concentration in the eluates was measured by quantitative PCR. Each kinase was tested individually against each compound. KdS were determined using eleven serial threefold dilutions.
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 538.61, ALogP 6.57, HBA 8, HBD 2, PSA 112.42, QED 0.24
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4Cc4ccccc4)c3)c2cc1OC
InChIKey: WNGRZHJFZIEVKD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated MEK phosphorylation in human A375 cells after 2 hrs
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 552.64, ALogP 6.63, HBA 8, HBD 2, PSA 112.42, QED 0.22
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: VAUKHARIAMDAGF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: PDSP Secondary Binding target: TSPO - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 969.17 nM (pChEMBL 6.010000228881836)
Descriptors: MW 509.7, ALogP 4.28, HBA 4, HBD 2, PSA 72.88, QED 0.48
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3ccccc3c2)c1F
InChIKey: DODKKMVEACMFCI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 405.43, ALogP 3.92, HBA 4, HBD 2, PSA 88.16, QED 0.65
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2cccs2)c2ccccc2c1O
InChIKey: GVAXUAIZKLJWSB-UHFFFAOYSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Displacement of Flu-BID/FAM-BID from His-tagged BCLW (1 to 155) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 37530 nM (pChEMBL 4.429999828338623)
Descriptors: MW 395.48, ALogP 3.58, HBA 6, HBD 3, PSA 103.7, QED 0.44
Compound (SMILES): O=S(=O)(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1ccc2ccccc2c1
InChIKey: UGODIOOKONOGOI-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 448.53, ALogP 4.77, HBA 6, HBD 3, PSA 107.97, QED 0.33
Compound (SMILES): O=c1[nH]cnc2c1oc1ccc(Br)cc12
InChIKey: LCWIMYAVOHBYBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 265.07, ALogP 2.43, HBA 3, HBD 1, PSA 58.89, QED 0.68
Compound (SMILES): O=c1[nH]c(CN2CC[C@H](O)C2)nc2c1oc1ccc(Br)cc12
InChIKey: FRRLLRQAGKSVMU-VIFPVBQESA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 364.2, ALogP 2, HBA 5, HBD 2, PSA 82.36, QED 0.73
Compound (SMILES): O=c1[nH]c(CN2CC[C@@H](O)C2)nc2c1oc1ccc(Br)cc12
InChIKey: FRRLLRQAGKSVMU-SECBINFHSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 364.2, ALogP 2, HBA 5, HBD 2, PSA 82.36, QED 0.73
Compound (SMILES): N[C@H]1CCN(Cc2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)C1
InChIKey: HNIDDGUBRPIXPG-VIFPVBQESA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of N-terminus Myc-tagged human CDC7 expressed in Escherichia coli by chemiluminescence assay in presence of ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 363.22, ALogP 1.96, HBA 5, HBD 2, PSA 88.15, QED 0.73
Compound (SMILES): N[C@@H]1CCN(Cc2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)C1
InChIKey: HNIDDGUBRPIXPG-SECBINFHSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrate after 1 to 2 hrs by chemiluminescence assay in presence of 2 uM ATP
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 363.22, ALogP 1.96, HBA 5, HBD 2, PSA 88.15, QED 0.73
Compound (SMILES): O=c1[nH]c(CN2CCCC2)nc2c1oc1ccc(Br)cc12
InChIKey: WSZGOCPQOSHGAF-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrate after 1 to 2 hrs by chemiluminescence assay in presence of 2 uM ATP
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 348.2, ALogP 3.03, HBA 4, HBD 1, PSA 62.13, QED 0.77
Compound (SMILES): O=c1[nH]c([C@@H]2CCCN2)nc2c1oc1ccc(Cl)cc12
InChIKey: JJWLXRKVUJDJKG-VIFPVBQESA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 in human Caco2 cells assessed as inhibition of MCM2 phosphorylation at Ser53 after 4 hrs
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 289.72, ALogP 2.75, HBA 4, HBD 2, PSA 70.92, QED 0.72
Compound (SMILES): CS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2ccc3[nH]ccc3c2)n1
InChIKey: CGCKKFFDYBVAMW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.45, ALogP 2.01, HBA 6, HBD 1, PSA 88.18, QED 0.75
Compound (SMILES): CS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2cccc3[nH]ccc23)n1
InChIKey: YXULRTVZRGHXHN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 372.45, ALogP 2.01, HBA 6, HBD 1, PSA 88.18, QED 0.75
Compound (SMILES): CN1CCN(c2ccc(/C=C(\C#N)c3ccccc3Br)cc2)CC1
InChIKey: ZJMDTBBCNMGFMS-SAPNQHFASA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 382.31, ALogP 4.27, HBA 3, HBD 0, PSA 30.27, QED 0.59
Compound (SMILES): COc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1
InChIKey: MBHHJCMRPHUOAD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 388.48, ALogP 3.24, HBA 7, HBD 2, PSA 90.88, QED 0.56
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1
InChIKey: DLMBMHOJKBPKLK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 402.5, ALogP 3.63, HBA 7, HBD 2, PSA 90.88, QED 0.53
Compound (SMILES): Nc1ncnc2c1c(-c1cnc3ccccc3c1)nn2CC1CCNCC1
InChIKey: JSONRPFPVGYCOB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 359.44, ALogP 2.62, HBA 7, HBD 2, PSA 94.54, QED 0.58
Compound (SMILES): CC(C)n1nc(-c2cc3c(Cl)cccc3[nH]2)c2c(N)ncnc21
InChIKey: XVLBYYUDKFJBBH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). (U.S. Provisional Patent Application No. 61/299,286, and reference 9) Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor. (20)Encouraged by the similar potency of inhibitor 3 against TgCDPK1 (IC50=150±20 nM) and CpCDPK1 (IC50=130±40 nM), pyrazolopyrimidine analogues that contain a naphthylmethylene group at the 3-position and various alkyl substituents at the 1-position were tested for their ability to inhibit both kinases.
Measurement: IC50 = 1242 nM (pChEMBL 5.909999847412109)
Descriptors: MW 326.79, ALogP 3.79, HBA 5, HBD 2, PSA 85.41, QED 0.59
Compound (SMILES): Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1
InChIKey: GPMHHSJZGVOEFS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL by radiometric assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 237.26, ALogP 2.38, HBA 3, HBD 2, PSA 71.77, QED 0.67
Compound (SMILES): Nc1nc2ccc(C(=O)c3ccccc3)cc2n1CC1CCNCC1
InChIKey: CMCWMODUNMLBRJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 2.85, HBA 5, HBD 2, PSA 72.94, QED 0.72
Compound (SMILES): C1CCC(CN2C3CCC2CC3)CC1
InChIKey: JVHYCBRRZUMPEJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of M5 muscarinic receptor
Measurement: Ki = 2665 nM (pChEMBL 5.570000171661377)
Descriptors: MW 193.33, ALogP 3.19, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C1CC2CCC1N2CC12C3C4C5C3C1C5C42
InChIKey: TWUZJTIHFYRNSV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of D3 dopamine receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 213.32, ALogP 1.98, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1
InChIKey: BPTWIXQUGNKCHT-FQEVSTJZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion to fibronectin in presence of Mg2+ and MK-0429
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 488.37, ALogP 4.48, HBA 5, HBD 3, PSA 100.55, QED 0.39
Compound (SMILES): CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1
InChIKey: BFSMGDJOXZAERB-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G13D mutant in human HCT116 cells assessed as inhibition of ERK phosphorylation by ELISA
Measurement: IC50 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 519.57, ALogP 5.36, HBA 7, HBD 2, PSA 110.86, QED 0.37
Compound (SMILES): CCOC(=O)OC[C@H]1O[C@@H](Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UAOCLDQAQNNEAX-ABMICEGHSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53792
Assay: Inhibition of rat SGLT2
Measurement: Ki = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 522.6, ALogP 2.51, HBA 11, HBD 3, PSA 141.73, QED 0.4
Compound (SMILES): N=C(N)NCCC[C@@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIKey: QURWXBZNHXJZBE-SKXRKSCCSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK at 1.2 nM to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 1304.55
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: MVEIALIQEDSFAK-QXUSSCGESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity at mu opioid receptor assessed as inhibition of endomorphin-2-induced contraction of guinea pig ileum
Measurement: Kd = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 719.88, ALogP 4.73, HBA 7, HBD 5, PSA 163.09, QED 0.11
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCc1ccccc1
InChIKey: FSIMYSAKEXUAHH-ZDCRTTOTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity at mu opioid receptor assessed as inhibition of endomorphin-2-induced contraction of guinea pig ileum
Measurement: Kd = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 627.79, ALogP 2.94, HBA 6, HBD 5, PSA 153.86, QED 0.18
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCc1ccccc1
InChIKey: RMSWGJUPLHHSPI-CHQNGUEUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity at mu opioid receptor assessed as inhibition of endomorphin-2-induced contraction of guinea pig ileum
Measurement: Kd = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 585.75, ALogP 2.76, HBA 6, HBD 5, PSA 150.78, QED 0.21
Compound (SMILES): CC(C)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZOAVSRHEYNKAIW-MHNOLCRISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was tested for inhibition of hog kidney renin.
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 1077.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: SNYRSILPNZIHHZ-FIXZTSJVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for the inhibition of [3H]DSLET([[3H]D-Ser2,Leu5,Thr6]enkephalin binding to Opioid receptor delta 1 in rat brain homogenates.
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 2148.51
Compound (SMILES): CCNc1cc(N[C@H]2CC[C@H](O)CC2)nc(Nc2ccc3c(ccn3Cc3ccccc3)c2)n1
InChIKey: YVXCDLCJCIDFHE-AFARHQOCSA-N
Target: CDK6/cyclin D2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30279
Assay: Inhibition of GST-tagged human CDK6/Cyclin D2 expressed in baculovirus infected Sf9 cells using retinoblastoma protein in presence of ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 456.59, ALogP 5.37, HBA 7, HBD 4, PSA 87.03, QED 0.29
Compound (SMILES): CN=[S+](C)([O-])c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1
InChIKey: QYEABIUEVUZRBN-LDMUAYPXSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PYK2 by PYK2-LI-COR cellular assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 456.54, ALogP 4.22, HBA 7, HBD 2, PSA 88.5, QED 0.63
Compound (SMILES): CCN=[S+](C)([O-])c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1
InChIKey: TZOUTHMCVDKWLH-XZQBWAKSSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PYK2 by PYK2-LI-COR cellular assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 470.57, ALogP 4.61, HBA 7, HBD 2, PSA 88.5, QED 0.57
Compound (SMILES): O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4ncccn4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIKey: ZNSVOHSYDRPBGI-LXWOLXCRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 568.6, ALogP 3.31, HBA 7, HBD 3, PSA 120.34, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(Cc3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: JARUUYXHPLGHLF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 604.72, ALogP 5.38, HBA 8, HBD 2, PSA 106.17, QED 0.25
Compound (SMILES): CCC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: LEFZNHWPCLWHRD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 530.63, ALogP 4.03, HBA 8, HBD 2, PSA 106.17, QED 0.47
Compound (SMILES): NC/C=C(/F)COc1ccc(C(=O)NC2CCCCC2)cc1
InChIKey: XVWFLTZRHVOLDH-GXDHUFHOSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human SSAO/VAP1 measuring H2O2 production by Kitz and Wilson plot analysis
Measurement: Ki = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 306.38, ALogP 2.94, HBA 3, HBD 2, PSA 64.35, QED 0.85
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC
InChIKey: DKNUPRMJNUQNHR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 517.46, ALogP 5.91, HBA 8, HBD 2, PSA 120.63, QED 0.31
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: VAUKHARIAMDAGF-UHFFFAOYSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR65
Measurement: IC50 = 5795.16 nM (pChEMBL 5.239999771118164)
Descriptors: MW 509.7, ALogP 4.28, HBA 4, HBD 2, PSA 72.88, QED 0.48
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3ccccc3c2)c1F
InChIKey: DODKKMVEACMFCI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Inhibition of A-Raf (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 405.43, ALogP 3.92, HBA 4, HBD 2, PSA 88.16, QED 0.65
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2cccs2)c2ccccc2c1O
InChIKey: GVAXUAIZKLJWSB-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Flu-BID/FAM-BID from His-tagged BCLX-L (1 to 209) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 99000 nM (pChEMBL 4)
Descriptors: MW 395.48, ALogP 3.58, HBA 6, HBD 3, PSA 103.7, QED 0.44
Compound (SMILES): O=S(=O)(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1ccc2ccccc2c1
InChIKey: UGODIOOKONOGOI-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant histone acetyltransferase p300 (unknown origin) using dH3-H4 tetramer and [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 448.53, ALogP 4.77, HBA 6, HBD 3, PSA 107.97, QED 0.33
Compound (SMILES): O=c1[nH]c(CN2CC[C@H](O)C2)nc2c1oc1ccc(Br)cc12
InChIKey: FRRLLRQAGKSVMU-VIFPVBQESA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 364.2, ALogP 2, HBA 5, HBD 2, PSA 82.36, QED 0.73
Compound (SMILES): O=c1[nH]c(CN2CC[C@@H](O)C2)nc2c1oc1ccc(Br)cc12
InChIKey: FRRLLRQAGKSVMU-SECBINFHSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 364.2, ALogP 2, HBA 5, HBD 2, PSA 82.36, QED 0.73
Compound (SMILES): N[C@H]1CCN(Cc2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)C1
InChIKey: HNIDDGUBRPIXPG-VIFPVBQESA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrate after 1 to 2 hrs by chemiluminescence assay in presence of 2 uM ATP
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 363.22, ALogP 1.96, HBA 5, HBD 2, PSA 88.15, QED 0.73
Compound (SMILES): N[C@@H]1CCN(Cc2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)C1
InChIKey: HNIDDGUBRPIXPG-SECBINFHSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminus His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by chemiluminescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 363.22, ALogP 1.96, HBA 5, HBD 2, PSA 88.15, QED 0.73
Compound (SMILES): O=c1[nH]c(CN2CCCC2)nc2c1oc1ccc(Br)cc12
InChIKey: WSZGOCPQOSHGAF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminus His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by chemiluminescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 348.2, ALogP 3.03, HBA 4, HBD 1, PSA 62.13, QED 0.77
Compound (SMILES): O=c1[nH]c([C@@H]2CCCN2)nc2c1oc1ccc(Cl)cc12
InChIKey: JJWLXRKVUJDJKG-VIFPVBQESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 289.72, ALogP 2.75, HBA 4, HBD 2, PSA 70.92, QED 0.72
Compound (SMILES): CS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2ccc3[nH]ccc3c2)n1
InChIKey: CGCKKFFDYBVAMW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa cell nuclear extracts using glutathione S-transferase-p53N66 and ATP as substrate incubated for 10 mins prior to ATP addition measured after 1 hr by ELISA
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 372.45, ALogP 2.01, HBA 6, HBD 1, PSA 88.18, QED 0.75
Compound (SMILES): CS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2cccc3[nH]ccc23)n1
InChIKey: YXULRTVZRGHXHN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 372.45, ALogP 2.01, HBA 6, HBD 1, PSA 88.18, QED 0.75
Compound (SMILES): CN1CCN(c2ccc(/C=C(\C#N)c3ccccc3Br)cc2)CC1
InChIKey: ZJMDTBBCNMGFMS-SAPNQHFASA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 2 hrs by TR-FRET assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 382.31, ALogP 4.27, HBA 3, HBD 0, PSA 30.27, QED 0.59
Compound (SMILES): COc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1
InChIKey: MBHHJCMRPHUOAD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.48, ALogP 3.24, HBA 7, HBD 2, PSA 90.88, QED 0.56
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1
InChIKey: DLMBMHOJKBPKLK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 402.5, ALogP 3.63, HBA 7, HBD 2, PSA 90.88, QED 0.53
Compound (SMILES): CC(C)n1nc(-c2cc3c(Cl)cccc3[nH]2)c2c(N)ncnc21
InChIKey: XVLBYYUDKFJBBH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). (U.S. Provisional Patent Application No. 61/299,286, and reference 9) Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor. (20)Encouraged by the similar potency of inhibitor 3 against TgCDPK1 (IC50=150±20 nM) and CpCDPK1 (IC50=130±40 nM), pyrazolopyrimidine analogues that contain a naphthylmethylene group at the 3-position and various alkyl substituents at the 1-position were tested for their ability to inhibit both kinases.
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 326.79, ALogP 3.79, HBA 5, HBD 2, PSA 85.41, QED 0.59
Compound (SMILES): Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1
InChIKey: GPMHHSJZGVOEFS-UHFFFAOYSA-N
Target: Gastrotropin (SINGLE PROTEIN), Homo sapiens
UniProt: P51161
Assay: Binding affinity to recombinant human N-terminal His6 and Avi-tagged FABP6 expressed in Escherichia coli NEB cells by surface plasmon resonance method
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 237.26, ALogP 2.38, HBA 3, HBD 2, PSA 71.77, QED 0.67
Compound (SMILES): C1CC2CCC1N2CC12C3C4C5C3C1C5C42
InChIKey: TWUZJTIHFYRNSV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 213.32, ALogP 1.98, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1
InChIKey: BFSMGDJOXZAERB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human A375 cells assessed as inhibition of ERK phosphorylation measured after 72 hrs by ELISA assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 519.57, ALogP 5.36, HBA 7, HBD 2, PSA 110.86, QED 0.37
Compound (SMILES): CCOC(=O)OC[C@H]1O[C@@H](Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UAOCLDQAQNNEAX-ABMICEGHSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1
Measurement: Ki = 43100 nM (pChEMBL 4.369999885559082)
Descriptors: MW 522.6, ALogP 2.51, HBA 11, HBD 3, PSA 141.73, QED 0.4
Compound (SMILES): N=C(N)NCCC[C@@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIKey: QURWXBZNHXJZBE-SKXRKSCCSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist effect against bradykinin B2 receptor was determined in rabbit jugular vein
Measurement: Kd = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 1304.55
Compound (SMILES): CC(C)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZOAVSRHEYNKAIW-MHNOLCRISA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: The compound was tested for inhibition of rat plasma renin at pH of 7.4.
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1077.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: SNYRSILPNZIHHZ-FIXZTSJVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for the inhibition of [3H]bremazocine binding to Opioid receptor kappa 1 in guinea pig cerebellum membrane homogenates.
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 2148.51
Compound (SMILES): CCNc1cc(N[C@H]2CC[C@H](O)CC2)nc(Nc2ccc3c(ccn3Cc3ccccc3)c2)n1
InChIKey: YVXCDLCJCIDFHE-AFARHQOCSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of GST-tagged human CDK5/p35 expressed in baculovirus infected Sf9 cells using retinoblastoma protein in presence of ATP
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 456.59, ALogP 5.37, HBA 7, HBD 4, PSA 87.03, QED 0.29
Compound (SMILES): CN=[S+](C)([O-])c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1
InChIKey: QYEABIUEVUZRBN-LDMUAYPXSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of purified activated FAK kinase domain (410-689) using ATP and Glu and Tyr random peptide polymer substrate by fluorescence polarization assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 456.54, ALogP 4.22, HBA 7, HBD 2, PSA 88.5, QED 0.63
Compound (SMILES): CCN=[S+](C)([O-])c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1
InChIKey: TZOUTHMCVDKWLH-XZQBWAKSSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of purified activated FAK kinase domain (410-689) using ATP and Glu and Tyr random peptide polymer substrate by fluorescence polarization assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 470.57, ALogP 4.61, HBA 7, HBD 2, PSA 88.5, QED 0.57
Compound (SMILES): O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4ncccn4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIKey: ZNSVOHSYDRPBGI-LXWOLXCRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of CCR2-mediated Erk phosphorylation
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 568.6, ALogP 3.31, HBA 7, HBD 3, PSA 120.34, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(Cc3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: JARUUYXHPLGHLF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR T790M mutant
Measurement: Kd = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 604.72, ALogP 5.38, HBA 8, HBD 2, PSA 106.17, QED 0.25
Compound (SMILES): CCC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: LEFZNHWPCLWHRD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR T790M mutant
Measurement: Kd = 560 nM (pChEMBL 6.25)
Descriptors: MW 530.63, ALogP 4.03, HBA 8, HBD 2, PSA 106.17, QED 0.47
Compound (SMILES): NC/C=C(/F)COc1ccc(C(=O)NC2CCCCC2)cc1
InChIKey: XVWFLTZRHVOLDH-GXDHUFHOSA-N
Target: Amine oxidase [copper-containing] 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75106
Assay: Inhibition of human AOC2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.38, ALogP 2.94, HBA 3, HBD 2, PSA 64.35, QED 0.85
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC
InChIKey: DKNUPRMJNUQNHR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 517.46, ALogP 5.91, HBA 8, HBD 2, PSA 120.63, QED 0.31
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2cccs2)c2ccccc2c1O
InChIKey: GVAXUAIZKLJWSB-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of recombinant Bfl-1 (1-152) (unknown origin) by TR-FRET assay
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 395.48, ALogP 3.58, HBA 6, HBD 3, PSA 103.7, QED 0.44
Compound (SMILES): O=S(=O)(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1ccc2ccccc2c1
InChIKey: UGODIOOKONOGOI-UHFFFAOYSA-N
Target: Histone acetyltransferase GCN5 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03330
Assay: Inhibition of yeast histone acetyltransferase Gcn5-Ada2-Ada3 complex using tetramer and [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 448.53, ALogP 4.77, HBA 6, HBD 3, PSA 107.97, QED 0.33
Compound (SMILES): O=c1[nH]c(CN2CC[C@H](O)C2)nc2c1oc1ccc(Br)cc12
InChIKey: FRRLLRQAGKSVMU-VIFPVBQESA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 364.2, ALogP 2, HBA 5, HBD 2, PSA 82.36, QED 0.73
Compound (SMILES): O=c1[nH]c(CN2CC[C@@H](O)C2)nc2c1oc1ccc(Br)cc12
InChIKey: FRRLLRQAGKSVMU-SECBINFHSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 364.2, ALogP 2, HBA 5, HBD 2, PSA 82.36, QED 0.73
Compound (SMILES): N[C@H]1CCN(Cc2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)C1
InChIKey: HNIDDGUBRPIXPG-VIFPVBQESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminus His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by chemiluminescence assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 363.22, ALogP 1.96, HBA 5, HBD 2, PSA 88.15, QED 0.73
Compound (SMILES): O=c1[nH]c(CN2CCCC2)nc2c1oc1ccc(Br)cc12
InChIKey: WSZGOCPQOSHGAF-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 in human MDA-MB-231T cells assessed as inhibition of MCM2 phosphorylation at Ser53 after 4 hrs
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 348.2, ALogP 3.03, HBA 4, HBD 1, PSA 62.13, QED 0.77
Compound (SMILES): O=c1[nH]c([C@@H]2CCCN2)nc2c1oc1ccc(Cl)cc12
InChIKey: JJWLXRKVUJDJKG-VIFPVBQESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 289.72, ALogP 2.75, HBA 4, HBD 2, PSA 70.92, QED 0.72
Compound (SMILES): CS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2cccc3[nH]ccc23)n1
InChIKey: YXULRTVZRGHXHN-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 372.45, ALogP 2.01, HBA 6, HBD 1, PSA 88.18, QED 0.75
Compound (SMILES): CN1CCN(c2ccc(/C=C(\C#N)c3ccccc3Br)cc2)CC1
InChIKey: ZJMDTBBCNMGFMS-SAPNQHFASA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 3 hrs by TR-FRET assay
Measurement: IC50 = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 382.31, ALogP 4.27, HBA 3, HBD 0, PSA 30.27, QED 0.59
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1
InChIKey: DLMBMHOJKBPKLK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.5, ALogP 3.63, HBA 7, HBD 2, PSA 90.88, QED 0.53
Compound (SMILES): CC(C)n1nc(-c2cc3c(Cl)cccc3[nH]2)c2c(N)ncnc21
InChIKey: XVLBYYUDKFJBBH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition Assay: Class I PI3-Ks can be either purchased (p110α/p85α, p110β/p85α, p110Î´/p85α from Upstate, and p110γ from Sigma) or expressed as previously described (Knight et al., 2004). IC50 values are measured using either a standard TLC assay for lipid kinase activity (described below) or a high-throughput membrane capture assay. Kinase reactions are performed by preparing a reaction mixture containing kinase, inhibitor (2% DMSO final concentration), buffer (25 mM HEPES, pH 7.4, 10 mM MgCl2), and freshly sonicated phosphatidylinositol (100 ug/ml). Reactions are initiated by the addition of ATP containing 10 uCi of γ-32P-ATP to a final concentration 10 or 100 uM and allowed to proceed for 5 minutes at room temperature. For TLC analysis, reactions are then terminated by the addition of 105 ul 1N HCl followed by 160 ul CHCl3:MeOH (1:1). The biphasic mixture is vortexed, briefly centrifuged, and the organic phase is transferred to a new tube using a gel loading pipette tip precoated with CHCl3. This extract is spotted on TLC plates and developed for 3-4 hours in a 65:35 solution of n-propanol:1M acetic acid. The TLC plates are then dried, exposed to a phosphorimager screen (Storm, Amersham), and quantitated. For each compound, kinase activity is measured at 10-12 inhibitor concentrations representing two-fold dilutions from the highest concentration tested (typically, 200 uM).
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 326.79, ALogP 3.79, HBA 5, HBD 2, PSA 85.41, QED 0.59
Compound (SMILES): C1CC2CCC1N2CC12C3C4C5C3C1C5C42
InChIKey: TWUZJTIHFYRNSV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 muscarinic receptor
Measurement: Ki = 7958 nM (pChEMBL 5.099999904632568)
Descriptors: MW 213.32, ALogP 1.98, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1
InChIKey: BFSMGDJOXZAERB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type BRAF (unknown origin) assessed as ADP formation measured for 5 hrs by pyruvate kinase/lactate dehydrogenase coupled assay in presence of ATP, MEK1, NADH
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 519.57, ALogP 5.36, HBA 7, HBD 2, PSA 110.86, QED 0.37
Compound (SMILES): CCOC(=O)OC[C@H]1O[C@@H](Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UAOCLDQAQNNEAX-ABMICEGHSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53790
Assay: Inhibition of rat SGLT1
Measurement: Ki = 8570 nM (pChEMBL 5.070000171661377)
Descriptors: MW 522.6, ALogP 2.51, HBA 11, HBD 3, PSA 141.73, QED 0.4
Compound (SMILES): N=C(N)NCCC[C@@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIKey: QURWXBZNHXJZBE-SKXRKSCCSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro binding affinity against bradykinin receptor B2 from guinea pig ileum.
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 1304.55
Compound (SMILES): CC(C)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZOAVSRHEYNKAIW-MHNOLCRISA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: The compound was tested for inhibition of rat plasma renin at pH of 6.0.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1077.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: SNYRSILPNZIHHZ-FIXZTSJVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was evaluated for the agonistic activity against Opioid receptor mu 1 in guinea pig ileum.
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 2148.51
Compound (SMILES): CCNc1cc(N[C@H]2CC[C@H](O)CC2)nc(Nc2ccc3c(ccn3Cc3ccccc3)c2)n1
InChIKey: YVXCDLCJCIDFHE-AFARHQOCSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human c-met expressed in baculovirus infected Sf9 cells using retinoblastoma protein in presence of ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.59, ALogP 5.37, HBA 7, HBD 4, PSA 87.03, QED 0.29
Compound (SMILES): CN=[S+](C)([O-])c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1
InChIKey: QYEABIUEVUZRBN-LDMUAYPXSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of purified activated FAK kinase domain (410-689) using ATP and Glu and Tyr random peptide polymer substrate by fluorescence polarization assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 456.54, ALogP 4.22, HBA 7, HBD 2, PSA 88.5, QED 0.63
Compound (SMILES): CCN=[S+](C)([O-])c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1
InChIKey: TZOUTHMCVDKWLH-XZQBWAKSSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of purified activated FAK kinase domain (410-689) using ATP and Glu and Tyr random peptide polymer substrate by fluorescence polarization assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 470.57, ALogP 4.61, HBA 7, HBD 2, PSA 88.5, QED 0.57
Compound (SMILES): O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4ncccn4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIKey: ZNSVOHSYDRPBGI-LXWOLXCRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of CCR2-mediated calcium mobilization
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 568.6, ALogP 3.31, HBA 7, HBD 3, PSA 120.34, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(Cc3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: JARUUYXHPLGHLF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR L858R mutant
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 604.72, ALogP 5.38, HBA 8, HBD 2, PSA 106.17, QED 0.25
Compound (SMILES): CCC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: LEFZNHWPCLWHRD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR L858R mutant
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 530.63, ALogP 4.03, HBA 8, HBD 2, PSA 106.17, QED 0.47
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC
InChIKey: DKNUPRMJNUQNHR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 517.46, ALogP 5.91, HBA 8, HBD 2, PSA 120.63, QED 0.31
Compound (SMILES): O=c1[nH]c(CN2CC[C@@H](O)C2)nc2c1oc1ccc(Br)cc12
InChIKey: FRRLLRQAGKSVMU-SECBINFHSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 364.2, ALogP 2, HBA 5, HBD 2, PSA 82.36, QED 0.73
Compound (SMILES): N[C@H]1CCN(Cc2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)C1
InChIKey: HNIDDGUBRPIXPG-VIFPVBQESA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 in human MDA-MB-231T cells assessed as inhibition of MCM2 phosphorylation at Ser53 after 4 hrs
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 363.22, ALogP 1.96, HBA 5, HBD 2, PSA 88.15, QED 0.73
Compound (SMILES): O=c1[nH]c([C@@H]2CCCN2)nc2c1oc1ccc(Cl)cc12
InChIKey: JJWLXRKVUJDJKG-VIFPVBQESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 289.72, ALogP 2.75, HBA 4, HBD 2, PSA 70.92, QED 0.72