lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: XLCQEVVNDWAZBF-XGMRCFMXSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1082.32
Compound (SMILES): CCCCNc1c2ccccc2[n+](C)c2ccccc12.F[B-](F)(F)F
InChIKey: BKTZBFNYKWRXJS-UHFFFAOYSA-O
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 265.38, ALogP 4.03, HBA 1, HBD 1, PSA 15.91, QED 0.43
Compound (SMILES): O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)cnc1F)[C@H]1CCN(CCC(F)(F)F)C1
InChIKey: LLBQUOHKCAYWBR-AWEZNQCLSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP-1 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after 1 hr by ELISA
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 479.43, ALogP 2.49, HBA 6, HBD 2, PSA 100.09, QED 0.42
Compound (SMILES): CC1(C)CCC2(CC1)N[C@@H](C(=O)Nc1ccc(C(=O)O)cc1)[C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21
InChIKey: MWSDRCOLJKUUNJ-IRUJERLZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 610.51, ALogP 6.75, HBA 4, HBD 4, PSA 107.53, QED 0.26
Compound (SMILES): CCN(CCCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccccc1N(C)C
InChIKey: MFGGPEGAWRYLDZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorimetric method
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 476.64, ALogP 5.87, HBA 6, HBD 1, PSA 53.01, QED 0.23
Compound (SMILES): CCNC(=O)Nc1ccc(Oc2ccccc2)c(-c2nn(C)c(=O)cc2OC)c1
InChIKey: OOWKSWYUEJOQPM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human NCI-H1299 cells after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 394.43, ALogP 3.39, HBA 6, HBD 2, PSA 94.48, QED 0.67
Compound (SMILES): c1cncc(-c2nnc(Cc3nc4ccccc4[nH]3)o2)c1
InChIKey: SVFVGWHAKDHRKM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF induced EGFR phosphorylation in human KB cells preincubated for 90 mins followed by EGF addition for 5 mins by sandwich ELISA method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 277.29, ALogP 2.6, HBA 5, HBD 1, PSA 80.49, QED 0.62
Compound (SMILES): C[C@@H]1CCCCN1c1ccc(N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)nn1
InChIKey: CEYPNEJNCVBNLW-MRXNPFEDSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 435.98, ALogP 3.02, HBA 6, HBD 0, PSA 69.64, QED 0.73
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: MRRIVBXLBAEIIK-IFLLZMBLSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1011.33
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: WBVDCXTYWRMDLW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 432.5, ALogP 0.82, HBA 7, HBD 2, PSA 114.2, QED 0.69
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5ccc(C(F)(F)F)cc5)C4)c3)nc2n(CCC)c1=O
InChIKey: LRXHNPHXVUPZBD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine receptor A1 expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 543.55, ALogP 3.64, HBA 8, HBD 1, PSA 110.81, QED 0.36
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NCc3ccc(C(=O)O)o3)[nH]c3ccccc23)cc(C)c1Cl
InChIKey: MUEXGFNPGFIQOL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 480.95, ALogP 5.67, HBA 4, HBD 3, PSA 104.56, QED 0.27
Compound (SMILES): CC(C)NCc1ccc2ccc(Cl)c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2c1
InChIKey: HOWICUYRWBCICG-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta1 (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 457.96, ALogP 5.05, HBA 4, HBD 2, PSA 63.13, QED 0.41
Compound (SMILES): COc1cccc(-n2nnc(-c3ccccc3NC(=O)Nc3ccc([N+](=O)[O-])cc3)n2)c1
InChIKey: MWCMHNJTYDBIQK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 3 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 431.41, ALogP 3.89, HBA 8, HBD 2, PSA 137.1, QED 0.35
Compound (SMILES): COc1ccc(OCc2cnc(SCc3c(F)cccc3Cl)n2-c2ccc(F)cc2)cc1OC
InChIKey: FXLFRNUCXRJJAQ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in STC1 cells derived from double transgenic mouse expressing rat insulin promoters linked to SV40 large T antigen and to polyomavirus small T antigen assessed as increase in cAMP level after 40 mins by mass spectrometric method
Measurement: EC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 502.97, ALogP 6.69, HBA 6, HBD 0, PSA 45.51, QED 0.24
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1OCc1ccccc1
InChIKey: AEBFDIMPYMKICI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.33, ALogP 3.59, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): COc1cncc(N2CC(NC(=O)c3sc4nnc(C)c(C)c4c3N)C2)c1
InChIKey: SYISLWZKVAOHOU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 384.47, ALogP 1.91, HBA 8, HBD 2, PSA 106.26, QED 0.71
Compound (SMILES): Cc1c(-c2ccc(N3CCN(C)CC3)cc2)n(C)c2nc(C(N)=O)cc(Cl)c12
InChIKey: NRUZNJWVGOUCHT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 397.91, ALogP 3.05, HBA 5, HBD 1, PSA 67.39, QED 0.74
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4sccc34)CC1)CCCC2
InChIKey: XMFRRROSDAWYLB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 2.61 nM (pChEMBL 8.579999923706055)
Descriptors: MW 408.57, ALogP 3.47, HBA 6, HBD 0, PSA 41.37, QED 0.66
Compound (SMILES): CN1C(=O)CCC1c1cc2[nH]c(-c3ccc(C(F)(F)F)cn3)cc2cc1Oc1ccc(S(C)(=O)=O)nc1
InChIKey: FHILTRSLURDEKR-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as conversion of D-glucose to D-glucose-6-phosphate in presence of 10 mM glucose by G6PDH coupled spectrophotometric assay
Measurement: EC50 < 0.85 nM (pChEMBL 9.071000099182129)
Descriptors: MW 530.53, ALogP 5.13, HBA 6, HBD 1, PSA 105.25, QED 0.38
Compound (SMILES): c1ccc2c(c1)nnn2Cc1nnc2sc(-c3ccc4c(c3)OCO4)nn12
InChIKey: OMJCQXZLUQBYND-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of N-terminal 6His-tagged human DOT1L (1 to 416 residues) expressed in Escherichia coli BL21(DE3) at preincubated for 15 mins followed by [3H]-SAM addition measured after 120 mins by radioactive methylation assay
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 377.39, ALogP 2.37, HBA 10, HBD 0, PSA 92.25, QED 0.48
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)NCCCCCC(=O)NO)cc3)nc2n1C1CCCC1
InChIKey: HWCQAMUELSLEQU-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 536.64, ALogP 4.18, HBA 8, HBD 5, PSA 153.51, QED 0.14
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2sc(-c3cccc(F)c3)cc12
InChIKey: ISZIVZNFLOJNCE-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by patch clamp assay
Measurement: IC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 370.45, ALogP 3.37, HBA 5, HBD 3, PSA 80.04, QED 0.66
Compound (SMILES): CC(=O)N1C[C@@H](C)N(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)C(=O)C1(C)C
InChIKey: LIWILYFAWRFIOH-GFCCVEGCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-IgD-mediated B-cell activation by measuring decrease in CD19+ cells expressing CD69 preincubated for 1 hr followed by IgD activation measured after overnight incubation
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 485.47, ALogP 3.23, HBA 7, HBD 1, PSA 120.62, QED 0.6
Compound (SMILES): COc1ccc(F)c(-c2ccc(Cc3ccc(N4C[C@H](C(F)(F)F)C[C@@H]4CC(=O)O)cc3)c(C)c2)c1
InChIKey: PKUNNSLPQXPQEP-FYYLOGMGSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 501.52, ALogP 6.63, HBA 3, HBD 1, PSA 49.77, QED 0.37
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCN(c2ccc(N3CCCCCC3)nn2)CC1
InChIKey: IPDCVRGXJBLVLL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 420.54, ALogP 1.97, HBA 8, HBD 0, PSA 95.67, QED 0.74
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)C3(CO)CC3)c2C(N)=O)C(C)(C)O1
InChIKey: NSOMEXTZFRFPTE-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells incubated for 10 mins in presence of forskolin measured for 7 secs by YFP halide assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 352.46, ALogP 2.14, HBA 5, HBD 3, PSA 101.65, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: IZHZZLVVZUTTMX-ZTYVOHGWSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1001.29
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(F)c2)[C@@H]2[C@@H](N3CC[C@H](O)C3)CCC[C@@H]21
InChIKey: MRVTXRYQPMUXJY-LDBRAYGESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation counting
Measurement: Ki = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 453.94, ALogP 2.29, HBA 5, HBD 1, PSA 73.32, QED 0.76
Compound (SMILES): Fc1ccc(Cn2cc(CNc3c4c(nc5ccccc35)CCCC4)nn2)cc1
InChIKey: UREICIGVEMYZKU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 387.46, ALogP 4.5, HBA 5, HBD 1, PSA 55.63, QED 0.55
Compound (SMILES): NC(=O)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2COCc3cn(nn3)CCC[C@H](NC1=O)C(=O)N[C@H](C(N)=O)CSCC(=O)N2
InChIKey: GMBUKKVXMRMBNP-VTGDPKQBSA-N
Target: Growth factor receptor-bound protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14451
Assay: Binding affinity to human GST-tagged GRB7-SH2 domain (415 to 594 residues) expressed in Escherichia coli BL21(DE3) pLys after 60 to 80 secs in presence of 1 mM phosphate buffer by SPR assay
Measurement: Kd = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 1151.18
Compound (SMILES): Cc1nn2c(O)cc(C3CCN(C(=O)c4ccc(Br)nc4)CC3)nc2c1-c1ccc(F)cc1
InChIKey: ZPEBUNDBUIAHKC-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q61143
Assay: Agonist activity at mouse TRPC6 expressed in HEK293 cells co-expressing Gq11-PLCbeta fused M5 receptor assessed as increase in intracellular calcium level measured for 2.5 mins by Fluo-8-AM dye-based fluorescence assay
Measurement: EC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 510.37, ALogP 4.73, HBA 6, HBD 1, PSA 83.62, QED 0.4
Compound (SMILES): C/C(=N\O)c1cc2cc(Br)ccc2oc1=O
InChIKey: RKYDEELLDNWAII-AWNIVKPZSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Activation of full length recombinant human ALDH1A3 expressed in Escherichia coli BL21(DE3) preincubated for 2 mins followed by addition of propionaldehyde as substrate in presence of NAD+ by spectrophotometric method
Measurement: AC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 282.09, ALogP 2.75, HBA 4, HBD 1, PSA 62.8, QED 0.38
Compound (SMILES): CC1(C)CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC(CCO)CC2)C1
InChIKey: KKYOZZAUCIMAQW-IBGZPJMESA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine plasma thrombin using chromogenix AB as substrate after 30 secs by UV-spectrophotometry
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 508.69, ALogP 1.21, HBA 6, HBD 6, PSA 160.64, QED 0.16
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)(F)F)cc43)nn2[C@H]2CCOC2)C1
InChIKey: BPGFXHXXEIUDSE-IBGZPJMESA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged CBP measured after 10 mins by TR-FRET assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 514.55, ALogP 4.25, HBA 7, HBD 0, PSA 68.42, QED 0.52
Compound (SMILES): Cl.NC1=NC2(CCCC2)N(OCCOc2cccc(C(=O)/C=C/c3ccccc3)c2)C(N)=N1
InChIKey: UQFMIRCOLNWZLC-CALJPSDSSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of recombinant rat liver thioredoxin reductase after 30 mins by DTNB reduction assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 433.51, ALogP 3.11, HBA 8, HBD 2, PSA 115.53, QED 0.38
Compound (SMILES): CN1C=CC(C2NC(C(Cl)(Cl)Cl)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1
InChIKey: ZEHWEALSPDJLNH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of COX-2 in rat peritoneal macrophages assessed as reduction in PGE2 production using radiolabelled-arachidonic acid as substrate pretreated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 12080 nM (pChEMBL 4.920000076293945)
Descriptors: MW 435.76, ALogP 2.87, HBA 5, HBD 2, PSA 78.67, QED 0.71
Compound (SMILES): O=C(c1csc(-c2cccc(Cl)c2Cl)n1)N1CC2CC1CO2
InChIKey: LXLLXPHYQFGUGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.25, ALogP 3.73, HBA 4, HBD 0, PSA 42.43, QED 0.82
Compound (SMILES): CC(CC(=O)O)c1ccc(OCc2ccccc2SC(F)(F)F)cc1
InChIKey: IVSUIVNGPDHWEH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 13142 nM (pChEMBL 4.880000114440918)
Descriptors: MW 370.39, ALogP 5.46, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccc(OCC3CCC3)c(Cl)c2)NC(=O)c2cnn(-c3ccc(F)cc3)n2)CC1
InChIKey: CVBZFHGSKPARIJ-QFIPXVFZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 mins by fluorimetric method
Measurement: Ki = 314 nM (pChEMBL 6.5)
Descriptors: MW 537, ALogP 3.75, HBA 7, HBD 2, PSA 121.93, QED 0.41
Compound (SMILES): Cn1ccc2nc(SCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c21
InChIKey: RAVNGLZZCRUFSP-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Agonist activity at mouse TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.52, ALogP 3.27, HBA 6, HBD 1, PSA 68.92, QED 0.53
Compound (SMILES): Cc1ccc(Oc2cc(N3CCC(C(=O)N4CCc5ccccc5C4)CC3)ncn2)cc1
InChIKey: AVNQOBXMSSFNFP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at recombinant human M4 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 428.54, ALogP 4.38, HBA 5, HBD 0, PSA 58.56, QED 0.62
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OCC[C@]2(c3ccccc3)CC[C@@H](NC3CC3)CC2)cc1F
InChIKey: HBEHFCQVYTUQRI-KJDSRRNHSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of recombinant human Nav1.5 expressed in HEK293 cells assessed as reduction in peak inward current at -50 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 534.65, ALogP 5.02, HBA 7, HBD 2, PSA 93.21, QED 0.38
Compound (SMILES): CC(CC1=N[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCc3ccccc3)C2=S)CN1)c1ccccc1
InChIKey: QNKDXBRNEIOPHT-HUSUQQPPSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Antagonist activity at human Gal4-fused DBD RORalpha LBD (Pro-211-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 538.81, ALogP 6.48, HBA 3, HBD 1, PSA 30.87, QED 0.2
Compound (SMILES): CC(=O)Nc1onc(C)c1-c1ccc(S(N)(=O)=O)c(C)c1
InChIKey: FLJOQROGTATJAB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 assessed as reduction in enzyme-catalyzed hydration activity using CO2 as substrate preincubated for 15 mins followed substrate addition measured after 10 to 100 sec by phenol red dye based stopped flow assay
Measurement: Ki = 197.1 nM (pChEMBL 6.710000038146973)
Descriptors: MW 309.35, ALogP 1.56, HBA 5, HBD 2, PSA 115.29, QED 0.89
Compound (SMILES): Cc1nnc(-n2c(-c3ccccc3)nc3cc(Cl)ccc3c2=O)s1
InChIKey: HOYASKMOPAZIKF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR preincubated for 5 mins with substrate followed by ATP addition measured after 30 mins by HTRF method
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 354.82, ALogP 3.87, HBA 6, HBD 0, PSA 60.67, QED 0.55
Compound (SMILES): O=C(Cn1c(-c2cccs2)cc2ccccc21)NCc1ccccc1
InChIKey: GVRQPZHEXGIECW-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of PK-tagged human TrkC expressed in human U2OS cells assessed as reduction in NT3-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by NT3 stimulation after 3 hrs by PathHunter assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 346.46, ALogP 4.69, HBA 3, HBD 1, PSA 34.03, QED 0.56
Compound (SMILES): CS(=O)(=O)NCCN1CCc2c(nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn23)C1
InChIKey: KTMTYCKKAINTFB-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate by HTRF assay
Measurement: Ki > 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 473.56, ALogP -0.49, HBA 11, HBD 2, PSA 143.87, QED 0.48
Compound (SMILES): COc1cc(CN2CCC(NC(=O)c3ccc(Cl)cc3Cl)CC2)cc(OC)c1
InChIKey: ZHPMKYPXJOGYRU-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse BGT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 423.34, ALogP 4.41, HBA 4, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2cccc(NCc3ccc(F)cc3)c2)n2cncc2c1=O
InChIKey: RXVSPLJQJSYVBG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD2 (333 to 460 residues) (unknown origin) using histone H4 peptide as substrate preincubated for 15 mins followed by addition of substrate measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 518.57, ALogP 4.65, HBA 8, HBD 1, PSA 94.7, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)ccc1C
InChIKey: BUJZAIWJPGSGCP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal 6His/TEV protease cleavage site-tagged human EGFR L858R/T790M double mutant (696 to 1022 residues) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 539.64, ALogP 4.03, HBA 9, HBD 2, PSA 104.62, QED 0.34
Compound (SMILES): O=[N+]([O-])c1cc(Nc2nc(-c3cccnc3)nc3ccccc23)ccc1O
InChIKey: PCHNKYFIDKTLKO-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of ABCG2 (unknown origin) ATPase activity expressed in baculovirus infected high five cell membranes by ascorbic acid/ammonia molybdate reaction-based colorimetric analysis
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 359.35, ALogP 4.05, HBA 7, HBD 2, PSA 114.07, QED 0.32
Compound (SMILES): Clc1ccc2nc(Cc3nnc(-c4ccccc4Cl)o3)[nH]c2c1
InChIKey: YCOVCAZFTSJSEX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HRG stimulated erbB2 phosphorylation in human MCF-7 cells preincubated for 90 mins followed by HRG addition for 5 mins by ELISA method
Measurement: IC50 = 45700 nM (pChEMBL 4.340000152587891)
Descriptors: MW 345.19, ALogP 4.51, HBA 4, HBD 1, PSA 67.6, QED 0.59
Compound (SMILES): COc1ncc(-c2ccc3ncc(NC(=O)CN4CCOCC4)c(OC)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: PESHAFCSMREEAN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362-end residues) using ULight-4E-BP1 peptide substrate after 1 hr in presence of ATP by Lance Ultra assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 599.62, ALogP 3.66, HBA 9, HBD 2, PSA 131.98, QED 0.3
Compound (SMILES): Cc1[nH]nc2c1C(c1cc(Cl)cc(Cl)c1)(C1CCC1)C(C#N)=C(N)O2
InChIKey: SPNNZCKKJSFKKB-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P34896
Assay: Enzymatic Assay: For the SHMT1 and SHMT2 in vitro enzymatic assays, the rate of 5,10-methylene tetrahydrofolate formation catalyzed by SHMT1/2 was indirectly evaluated by coupling with excess MTHFD2, which converts NAD+ to NADH allowing for reaction monitoring by absorption at 340 nm. The reaction was started by addition of serine (1 mM final) to either human SHMT1 or human SHMT2 (2 mcg/mL), and human MTHFD2 (25 mcg/mL) in a buffer of 50 mM potassium phosphate (pH 7.4), 0.3 mM tetrahydrofolate, 7.5 mM dithiothreitol, 1.25 mM NAD+, and 4% DMSO. Inhibition of initial reaction velocity was determined by adding various inhibitors at different concentrations and monitored as described. IC50 may be calculated based on this assay.For the MTHFD2 in vitro assay, the rate of NADH formation is directly monitored at 340 nm. The reaction is started by addition of 0.125 uM (final) of 5,10 methylene tetrahydrofolate to MTHFD2 (2.5 mcg/mL), 50 mM potassium phosphate (pH 7.4), 7.5 mM dithiothreitol, 1.25 mM NAD+, and 4% DMSO.
Measurement: IC50 = 1193 nM (pChEMBL 5.920000076293945)
Descriptors: MW 375.26, ALogP 4.2, HBA 4, HBD 2, PSA 87.72, QED 0.82
Compound (SMILES): COc1cccc(C(=O)N[C@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)c1
InChIKey: UXNRHIJPZNNDDJ-VZAVHYRXSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Agonist activity at SNAP tagged rat mGlu3 transfected HEK293 cells preincubated with antagonist LY-341495 followed by compound addition by TR-FRET assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 334.33, ALogP -0.07, HBA 5, HBD 4, PSA 138.95, QED 0.59
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H](C)C(=O)NCc3ccco3)[nH]c3ccc(Cl)cc23)c1
InChIKey: WELFAQZBXUHRGH-INIZCTEOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66 Y181I mutant associated RNA dependent DNA polymerase activity expressed in Escherichia coli assessed as reduction in [3H]dTTP incorporation using poly(rA)/oligo(dT) as template/primer by scintillation counting analysis
Measurement: IC50 = 14210 nM (pChEMBL 4.849999904632568)
Descriptors: MW 514, ALogP 4.3, HBA 5, HBD 3, PSA 121.27, QED 0.34
Compound (SMILES): CCOc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=S)c2cccc(F)c2)cc1
InChIKey: VGJMDNZGKSVVMK-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2D receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 479.62, ALogP 6.37, HBA 4, HBD 0, PSA 30.93, QED 0.35
Compound (SMILES): CCc1nc2ccc(C3CCN(S(=O)(=O)CCCN(C)C)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIKey: UBTDMKAOXXTVRQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Biochemical Assay: TABLE VI: (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using the fluorogenic autotaxin substrate FS-3 as substrate. FS-3 is a doubly labeled analog of LPC wherein the fluorophore is quenched through intramolecular energy transfer. Without hENPP2, the emission of the probe is quenched. If the substrate is hydrolyzed by hENPP2, the emission of the probe is not quenched anymore resulting in a fluorescence increase. Inhibition of hENPP2 by compounds will result in a decrease of the signal.10 μL of a dilution series of compound, starting from 20 μM highest concentration, 1/5 dilution, is added to the wells. hENPP2 is used at a final concentration of 0.4 μg/mL or 0.64 μg/mL (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration). The enzyme is diluted in 50 mM Tris-HCl pH 8.0, 250 mM NaCl, 5 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 0.1% fatty acid free BSA in a total volume of 20 μL. Enzyme mixture is added to compounds and the resulting mixture is incubated for 30 min at room temperature under shaking. The reaction is started by the addition of 20 μL of 0.75 μM FS-3 diluted in the same buffer as described above and the mixture is incubated at 30° C. for 30 min. Fluorescence is read on the Envision (Excitation 485 nm, emission 520 nM).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 584.79, ALogP 5.39, HBA 8, HBD 0, PSA 74.05, QED 0.25
Compound (SMILES): CC(=O)N1CCN(c2ccc([C@H]3CN(Cc4c(C)cccc4F)C[C@@H]3N(C)C)cc2)CC1
InChIKey: DLECKXZKHFEHCC-RSXGOPAZSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to biotin labelled human EED (78 to 441 residues) by SPR assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 438.59, ALogP 3.33, HBA 4, HBD 0, PSA 30.03, QED 0.72
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cn2)n1
InChIKey: UGKFAPJXEKVBHI-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/cyclin D3 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 437.57, ALogP 4.24, HBA 9, HBD 2, PSA 88.09, QED 0.59
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3[nH]cc(C4CCOC4)c23)CC1
InChIKey: NFLFLOILTJLHFS-KAOCOCSGSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 329.45, ALogP 2.75, HBA 5, HBD 2, PSA 66.07, QED 0.9
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2n1S(=O)(=O)CCc1ccc(Cl)cc1
InChIKey: OORVORQQRFFONK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase G190A mutant assessed as reduction in dTTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 371.25, ALogP 3.06, HBA 4, HBD 1, PSA 71.93, QED 0.77
Compound (SMILES): CCCCCC[C@H]1C(=O)O[C@@H]1C(=O)NCCCC[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIKey: XDCPTKKQNAGZNF-XQFUHLNNSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of caspase-like activity of 20S proteasome in human red blood cells pretreated for 20 mins followed by Z-Leu-Leu-Glu-AMC substrate addition by fluorescence assay
Measurement: IC50 = 8720 nM (pChEMBL 5.059999942779541)
Descriptors: MW 609.72, ALogP 3.94, HBA 8, HBD 3, PSA 149.13, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: JFPVABWUQNRDDL-VBOOUTDYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human matriptase (596 to 855 residues) expressed in Escherichia coli using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 676.87, ALogP 3.18, HBA 9, HBD 6, PSA 192.05, QED 0.04
Compound (SMILES): O=C(CCCCN1C(=O)[C@H](CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)N=C(c2ccccc2)c2ccccc21)NO
InChIKey: DGBPHVJNQKKVIM-DHUJRADRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 650.78, ALogP 6.41, HBA 5, HBD 3, PSA 111.1, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N/N=C2\C(=O)Nc3ccc(F)cc32)cc1
InChIKey: ODAKLUHOELCGDJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 9 expressed in Escherichia coli pretreated for 15 mins prior to testing by stopped-flow assay
Measurement: Ki = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 393.43, ALogP 1.12, HBA 5, HBD 4, PSA 125.68, QED 0.46
Compound (SMILES): CCn1nc(-c2cccc3ccccc23)cc1-c1ccnn1C
InChIKey: IJSYXRKKRCMDTJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5-HT2B receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.38, ALogP 4.12, HBA 4, HBD 0, PSA 35.64, QED 0.57
Compound (SMILES): COC(C)c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2
InChIKey: GZKNPZYWFSQGAJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human KARPAS422 cells assessed as reduction in H3K27me3 level after 72 hrs by ELISA
Measurement: IC50 = 1305 nM (pChEMBL 5.880000114440918)
Descriptors: MW 409.31, ALogP 4.2, HBA 3, HBD 1, PSA 62.4, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NCCN2CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIKey: FDMFGMMTUGXQIJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 461.54, ALogP 1.41, HBA 6, HBD 3, PSA 134.07, QED 0.57
Compound (SMILES): CCCC(/C=C1\CC(CO)(COC(=O)c2cn(C)c3ccccc23)OC1=O)CCC
InChIKey: GNIYOZALILMSSH-LDADJPATSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from PKCalpha (unknown origin) in the presence of porcine brain phosphatidylserine by scintillation counting
Measurement: Ki = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 413.51, ALogP 4.16, HBA 6, HBD 1, PSA 77.76, QED 0.49
Compound (SMILES): Cn1cc(-c2cc3c(cc2C(F)F)N(c2ccc4sc(=O)n(C)c4c2)CCC3)cn1
InChIKey: WJHMCLBLUFFBIF-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: TR FRET Binding Assay: His/Flag epitope tagged CBP was cloned, expressed, and purified to homogeneity. CBP binding and inhibition was assessed by monitoring the engagement of a biotinylated small molecule compound with the target using the TR-FRET assay technology (Perkin-Elmer). Specifically, in a 384 well ProxiPlate CBP (4 nM final) was combined with biotin-ligand (60 nM final) in 50 mM HEPES (pH 7.5), 50 mM NaCl, 1 mM TCEP, 0.01% (w/v) BSA, and 0.008% (w/v) Brij-35 either in the presence of DMSO (final 0.2% DMSO) or compound dilution series in DMSO. After 10 minutes incubation at room temperature, a mixture Eu-W1024 Anti-6×His antibody (6×His is disclosed as SEQ ID NO: 3) (Perkin Elmer AD0110) and SureLight Allophycocyanin-Streptavidin (APC-SA, Perkin Elmer CR130-100) were added to a final concentrations of 0.2 nMolar antibody and 50 nMolar APC-SA, respectively.
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 426.49, ALogP 5.02, HBA 6, HBD 0, PSA 43.06, QED 0.46
Compound (SMILES): C[C@@H]1OC(C)(C)C(=O)N(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)[C@@H]1C
InChIKey: HNKLUXSZXIDIAN-NEPJUHHUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in ACD-treated human whole blood assessed as reduction in CD69 expression measured after 1 hr
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 458.44, ALogP 3.79, HBA 7, HBD 1, PSA 109.54, QED 0.63
Compound (SMILES): COc1ccc(C(=O)N2C[C@H](Oc3nccc(C#N)c3C)CC[C@H]2C)c(-n2nccn2)c1
InChIKey: GNXXSBWPJIOWSN-DNVCBOLYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHOK1 cells assessed as reduction in orexin A-induced calcium flux preincubated followed by orexin A addition by FLIPR assays
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 432.48, ALogP 2.92, HBA 8, HBD 0, PSA 106.16, QED 0.61
Compound (SMILES): C[C@@H](N)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: GWNHIYKSBLCVKG-NMCQIWJFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Dixon plot method
Measurement: Ki = 53050 nM (pChEMBL 4.28000020980835)
Descriptors: MW 445.73, ALogP 5.77, HBA 3, HBD 3, PSA 66.48, QED 0.51
Compound (SMILES): Cc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(=O)[nH]2)cc1
InChIKey: RUPZPROWHNBXDI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine receptor A3 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.34, ALogP 2.15, HBA 5, HBD 1, PSA 72.16, QED 0.62
Compound (SMILES): O=C(O)CCCCN1C(=O)[C@H](CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: KHQPTVIEXCRKST-DHUJRADRSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 635.76, ALogP 6.99, HBA 4, HBD 2, PSA 99.07, QED 0.11
Compound (SMILES): CCCc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(OC)cc2)cc1
InChIKey: PURIZVGECNGRNW-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 1 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 2526 nM (pChEMBL 5.599999904632568)
Descriptors: MW 388.47, ALogP 5.15, HBA 3, HBD 2, PSA 67.43, QED 0.59
Compound (SMILES): O=C(NO)c1ccc(Cn2c3c(c4ccccc42)C2CCN(C3)C2)cc1.O=C(O)C(F)(F)F
InChIKey: QCDLGHQIVIYWPZ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human C-terminal GST-tagged HDAC2 expressed in baculovirus-infected insect cells using RHKK(Ac)AMC as substrate after 60 mins by fluorimeter
Measurement: Ki = 6097 nM (pChEMBL 5.210000038146973)
Descriptors: MW 347.42, ALogP 3.11, HBA 4, HBD 2, PSA 57.5, QED 0.57
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)Nc3cccc(O)c3)cc2c1
InChIKey: OUJLIIYZTCMIGQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3A receptor
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 311.29, ALogP 2.76, HBA 5, HBD 2, PSA 88.77, QED 0.73
Compound (SMILES): COc1cc(CCN)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: GUUUIDZRGJYTMH-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of ALK IR Anaplastic Lymphoma Kinase Activity: To measure the activity of the N2-(2-methoxyphenyl)pyrimidine derivative represented by formula 1 of the present invention to inhibit anaplastic lymphoma kinase (ALK) activity at enzyme level, the following experiment was performed by the same manner as described in experimental example 1 except that IR (Insulin Receptor) protein was used instead of ALK WT protein.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 490.03, ALogP 4.62, HBA 8, HBD 3, PSA 119.23, QED 0.4
Compound (SMILES): COc1cccc(CCC[N+](C)(C)C)c1.[I-]
InChIKey: HYVCZQRSWHTQIS-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M3 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 208.32, ALogP 2.33, HBA 1, HBD 0, PSA 9.23, QED 0.67
Compound (SMILES): O=C(CCCCC1CCCCC1)NC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O
InChIKey: ZTMUKXWXXQKIQC-SRABZTEZSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: Inhibition of recombinant human alpha GAL-A using 4-methylumbelliferyl alpha-D-galactopyranoside as substrate at pH 7 after 15 mins by fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 328.45, ALogP 0.3, HBA 5, HBD 5, PSA 101.82, QED 0.41
Compound (SMILES): O=Cc1cccc(-c2cnc3ccc(F)nn23)c1
InChIKey: WSIMQBVAVXJVGA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CDK7/9-tide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 241.22, ALogP 2.35, HBA 4, HBD 0, PSA 47.26, QED 0.65
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: AATVMVZMTDKRJI-HSALFYBXSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP (unknown origin) expressed in HEK 293S GnTI(-) cells by in vitro fluorimetric assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 439.54, ALogP 2.85, HBA 4, HBD 4, PSA 135.51, QED 0.35
Compound (SMILES): CCC(=O)N1CCC[C@@H](n2nc(-c3ccccc3)c3c(N)ncnc32)C1
InChIKey: DZJMKQGGNOPICT-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.43, ALogP 2.65, HBA 6, HBD 1, PSA 89.93, QED 0.78
Compound (SMILES): CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12
InChIKey: JKDGKIBAOAFRPJ-ZBINZKHDSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC assessed as reduction in R848-stimulated TNF alpha production by measuring plasma protein binding corrected IC50 after 3 hrs
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 361.37, ALogP 1.58, HBA 5, HBD 2, PSA 103.54, QED 0.81
Compound (SMILES): Cc1cncc(-c2cc3c(-c4cccc(N5CCCNCC5)n4)nsc3cn2)n1
InChIKey: YXICKOJWVBGVKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 403.52, ALogP 3.32, HBA 8, HBD 1, PSA 79.72, QED 0.56
Compound (SMILES): CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](F)(Cl)[C@@H]1O)Oc1ccccc1
InChIKey: XFOJNFIRBOHRKD-XCMZYABDSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 using alpha-naphthoflavone as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 549.88, ALogP 1.83, HBA 10, HBD 3, PSA 158.18, QED 0.23
Compound (SMILES): N#CCCSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: IZGLJWSFZFSIQD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR T790M/L858R double mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 20 mins by HTFR assay
Measurement: IC50 = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 415.5, ALogP 6.03, HBA 5, HBD 2, PSA 77.39, QED 0.28