lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nnn(Cc2cc(Cl)ccc2/C=C/C(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)n1
InChIKey: VZLIOCMTERNIPD-DKISHCGFSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant ATX expressed in HEK293 cells assessed as inhibition of choline release using LPC (18:1) as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured every 2 mins for 40 mins by resurofin-based fluorescence analysis
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 468.96, ALogP 3.57, HBA 6, HBD 0, PSA 67.15, QED 0.52
Compound (SMILES): COC12CC3CC(C1)C(NC(=O)c1ccc(N4C[C@@H]5[C@H](C4)[C@H]5C(=O)O)nc1OCCC(C)C)C(C3)C2
InChIKey: NJNLMZWJFYCTCM-QJGQTASTSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 497.64, ALogP 3.6, HBA 6, HBD 2, PSA 100.99, QED 0.54
Compound (SMILES): O=C(O)[C@H]1CCCCN1C(=O)C(CS)Cc1ccccc1
InChIKey: BUVJKPXAJVVXFT-ARLHGKGLSA-N
Target: BlaVIM-1 (SINGLE PROTEIN), Escherichia coli
UniProt: Q8GDC1
Assay: Inhibition of Escherichia coli VIM-1 using fluorocillin as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 307.42, ALogP 2.24, HBA 3, HBD 2, PSA 57.61, QED 0.82
Compound (SMILES): COC(=O)c1ccccc1OCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1
InChIKey: OFDUSMVPGGANBN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelets incubated for 30 mins using cGMP as substrate by HPLC analysis relative to sildenafil
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 376.37, ALogP 2.47, HBA 7, HBD 1, PSA 99.1, QED 0.54
Compound (SMILES): C=CC(=O)N1CCC(CC(=O)NCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)CC1
InChIKey: VITZAEMGPINHJI-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 443.51, ALogP 2.7, HBA 6, HBD 2, PSA 108.28, QED 0.45
Compound (SMILES): Nc1nc(Cl)c2ccn(Cc3ccc(C(=O)Nc4cc(F)ccc4N)cc3)c2n1
InChIKey: JENFTFNORBJWMJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate by Fluorescence analysis
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 410.84, ALogP 3.69, HBA 6, HBD 3, PSA 111.85, QED 0.35
Compound (SMILES): O=C(CCl)Nc1cccc(C(=O)N2CC[C@@H](c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)c1
InChIKey: XDXFTIIWLIQPOA-QGZVFWFLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 499.96, ALogP 4.08, HBA 6, HBD 2, PSA 108.28, QED 0.35
Compound (SMILES): CCCCOc1ccccc1-c1nc2c(cnn2-c2ccc(Br)cc2)c(=O)[nH]1
InChIKey: CVKWDOICNJSYQM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelets incubated for 30 mins using cGMP as substrate by HPLC analysis relative to sildenafil
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 439.31, ALogP 4.72, HBA 5, HBD 1, PSA 72.8, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)(C)C)[C@@H](C)O)C(C)(C)S
InChIKey: SQBYVYKBDRSFBD-HSHVSHKTSA-N
Target: Golgi-associated PDZ and coiled-coil motif-containing protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HD26
Assay: Binding affinity to C-terminal His6 tagged CAL PDZ domain (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr using FAM-22 probe by fluorescence polarization based competition assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 1594.94
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: AABQUJQHMSHCOD-ABXBZLCRSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 1275.53
Compound (SMILES): CCC(CO)NC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1
InChIKey: OQZFKGDCZZVCJD-NMXAJACMSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of C-terminal NanoLuc-fused full length human MAPK14 expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 574.73, ALogP 3.73, HBA 7, HBD 5, PSA 151.37, QED 0.21
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]cnc54)O[C@@H]3COP(=O)(O)O[C@H]2[C@H]1O
InChIKey: DNDWXOXAEYRGHB-VEQUCWRQSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to wild-type human STING-CTD (139-379) expressed in Escherichia coli BL21(D Escherichia ) cells by isothermal titration calorimetry
Measurement: Kd = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 660.39, ALogP -2.21, HBA 18, HBD 6, PSA 297.58, QED 0.12
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)Nc2ncc(N3CCN(C)CC3)s2)c1
InChIKey: OGMXGSAAVJTTCI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.47, ALogP 2.27, HBA 6, HBD 2, PSA 77.57, QED 0.79
Compound (SMILES): CNC(=O)c1n[nH]c2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)ccc12
InChIKey: QIQJAZDVYCQJLU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of full length recombinant human N-terminal GST/His6-tagged PAK1 expressed in sf9 insect cells using tetra LRRWSLG as substrate preincubated for 20 min followed by [gamma33P]ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 377.84, ALogP 4.01, HBA 4, HBD 2, PSA 83.56, QED 0.56
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1COc1ccc(C(=O)O)cc1F
InChIKey: VYILVUHVCFUNJS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH generating system by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 466.31, ALogP 6.39, HBA 3, HBD 1, PSA 59.42, QED 0.37
Compound (SMILES): Cn1c(-c2ccccc2)nc2ccc(Oc3ccc(O)c(C(C)(C)C)c3)cc21
InChIKey: BJNXJEAIZGYIIW-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of FITC-RIP140 peptide binding to N-terminal His-tagged human GST-ERRalpha-LBD (290 to 519 residues) expressed in Escherichia coli incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 372.47, ALogP 6.04, HBA 4, HBD 1, PSA 47.28, QED 0.48
Compound (SMILES): CCCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC1CCCCCC1
InChIKey: LDOSYPMIOHKIEJ-QHCPKHFHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate measured for 5 mins by Ellman's method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 383.58, ALogP 4.95, HBA 2, HBD 3, PSA 56.92, QED 0.4
Compound (SMILES): N#CCCn1nc(-c2ccc(-c3ccccc3)cc2)oc1=O
InChIKey: VRDKKDRDHMBJBS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat brain mitochondrial MAO-A using [14C]-5-HT as substrate by radioassay method
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 291.31, ALogP 3.08, HBA 5, HBD 0, PSA 71.82, QED 0.74
Compound (SMILES): O=C(O)c1cc(-c2cccc(CO)c2)ccc1O
InChIKey: WGNCKEQXKDIOQC-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human ACMSD using ACMS substrate by spectrometry
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 244.25, ALogP 2.25, HBA 3, HBD 3, PSA 77.76, QED 0.77
Compound (SMILES): O=C(Nc1cc2oc(N3CCOCC3)nc2nc1C1CC1)c1coc(N2CC[C@H](O)C2)n1
InChIKey: ZKOJOXJWXVSYTL-ZDUSSCGKSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length N-terminal His6-tagged human IRAK4 expressed in baculovirus infected sf9 cells using biotinylated histone H3 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 440.46, ALogP 1.75, HBA 10, HBD 2, PSA 129.99, QED 0.6
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)c([N+](=O)[O-])c1C(C)(C)C
InChIKey: CYSBUKXGVLCODW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 128.6 nM (pChEMBL 6.889999866485596)
Descriptors: MW 354.45, ALogP 2.78, HBA 6, HBD 2, PSA 110.29, QED 0.42
Compound (SMILES): CCCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC1CCN(c2ccccc2)CC1
InChIKey: OMOPSQMYPFJDOT-MHZLTWQESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate measured for 5 mins by Ellman's method
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 446.64, ALogP 4.89, HBA 3, HBD 3, PSA 60.16, QED 0.37
Compound (SMILES): COc1cc2ncnc(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OCCCN1CCOCC1
InChIKey: LCKSLCUQDDPKQN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 666.68, ALogP 6.46, HBA 10, HBD 2, PSA 123.72, QED 0.15
Compound (SMILES): O=C(Nc1cccnc1)N1CC[C@@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2C1
InChIKey: NEYYEHJSQDKWHF-RTWAWAEBSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 incubated for 60 mins
Measurement: IC50 = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 462.98, ALogP 5.51, HBA 4, HBD 1, PSA 57.7, QED 0.54
Compound (SMILES): CCCCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(N6CCCCC6)nccc5[nH]4)c3n2)c1
InChIKey: BHZZFKIHIVBDBD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 494.6, ALogP 5.68, HBA 6, HBD 3, PSA 115.48, QED 0.27
Compound (SMILES): COc1cccc(C2CC(c3ccc(C)cc3)=NN2C(=O)Cn2c(=O)oc3ccc(Cl)cc32)c1OC
InChIKey: ZNXQJGHBFWULLY-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 p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 505.96, ALogP 4.95, HBA 7, HBD 0, PSA 86.27, QED 0.37
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1C(C)C
InChIKey: FVPNMDDLFFGZJN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 170.6 nM (pChEMBL 6.769999980926514)
Descriptors: MW 295.43, ALogP 2.7, HBA 4, HBD 2, PSA 67.15, QED 0.72
Compound (SMILES): Cc1noc(Cc2cc(Cl)ccc2/C=C/C(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)n1
InChIKey: XYCFCVPJBWJQIK-DKISHCGFSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant ATX expressed in HEK293 cells assessed as inhibition of choline release using LPC (18:1) as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured every 2 mins for 40 mins by resurofin-based fluorescence analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 468.96, ALogP 4.51, HBA 5, HBD 0, PSA 62.47, QED 0.5
Compound (SMILES): Cc1ccc(-n2c(CC(C)C)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1
InChIKey: FRTXYGKAPYWUDO-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Positive allosteric modulator activity at human dopamine D5 receptor expressed in CHO-K1 cells assessed as potentiation of dopamine-induced beta-arrestin2 recruitment by measuring dopamine EC50 at 50 uM incubated for 90 mins by PathHunter assay (Rvb = 81.7 nM)
Measurement: EC50 = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 373.46, ALogP 3.74, HBA 5, HBD 0, PSA 56.89, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)NCc2ccccc2O)CC1.Cl
InChIKey: YATUFFWTQKAHQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 383.49, ALogP 2.62, HBA 5, HBD 2, PSA 65.04, QED 0.73
Compound (SMILES): O=C(O)Cc1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)nc1
InChIKey: FGMLEAPNNGWQGI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibitory Activity Assay: 1. Preparation of RORgamma Buffer Solution10 mL of DTT and 100 mL buffer solution were gently mixed together and ready to use.2. Preparation of Compound SolutionThe concentration of compound solution started from 7.5 mM to 0.25 mM, which was diluted by every 3 folds from 7.5 nM with 10 concentrations totally.3. Preparation of Protein Mixturea. 40 nM B-RORgamma LBD solution and 20 nM SA-APC solution were gently mixed together. The reaction mixture was incubated for 15 minutes at room temperature. Then 400 nM Biotin was added to the described above mixture. After gently mixed together, the resulting mixture was incubated for 10 minutes at room temperature.b. 40 nM Bioin-SRC1 solution and 10 nM SA-eu solution were gently mixed together, and the reaction mixture was incubated for 15 minutes at room temperature. Then 200 nM Biotin was added to the described above mixture. After gently mixed together, the resulting mixture was incubated for 10 minutes at room temperature.c. The described above two pre-mixes were gently mixed together with a ratio of 1:1, and the resulting mixture was incubated for 5 minutes at room temperature.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 514.29, ALogP 5.9, HBA 4, HBD 3, PSA 100.55, QED 0.36
Compound (SMILES): Cc1ncc(-c2nnc([C@H]3CCC[C@@H](N(C)C(=O)c4cccc(C(F)(F)F)c4)C3)[nH]2)[nH]1
InChIKey: MPHWAOADWRKASJ-XJKSGUPXSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 receptor expressed in HEK293 cells assessed as accumulation of inositol phosphate incubated for 1 hr followed by IP1-d2 addition by HTRF assay
Measurement: EC50 < 120 nM (pChEMBL 6.921000003814697)
Descriptors: MW 432.45, ALogP 4.32, HBA 4, HBD 2, PSA 90.56, QED 0.64
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3F)c2cc1OC
InChIKey: UMVARAZJYYZKEH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 0.072 nM (pChEMBL 10.140000343322754)
Descriptors: MW 480.5, ALogP 6.11, HBA 7, HBD 2, PSA 107.74, QED 0.34
Compound (SMILES): COc1cccc(CS(=O)(=O)Nc2c(F)cc(-c3cc4cnc(N[C@@H]5CNC[C@@H](F)C5)nc4n(C(C)C)c3=O)c(F)c2F)c1
InChIKey: IQSDAEFMBLKJHB-OALUTQOASA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human His-tagged IRE1alpha expressed in Sf9 insect cells preincubated for 1 hr followed by Alexa fluor 647-labeled probe addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 634.66, ALogP 4.52, HBA 9, HBD 3, PSA 127.24, QED 0.18
Compound (SMILES): CNC(=O)CN(Cc1ccccc1OC(F)F)C(=O)c1c[nH]c(C(=O)N2CCC2)n1
InChIKey: RAYFQBNNNKTVAC-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system using fluorescein-MAP2K1 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by lanthascreen TR-FRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 421.4, ALogP 1.25, HBA 5, HBD 2, PSA 107.63, QED 0.67
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2cnc(CN3CCC4(C=Cc5ccccc54)CC3)s2)cc1
InChIKey: LJLSDEMEFGKOKZ-DEOSSOPVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of [3H]-TAK-875 from human recombinant full-length GPR40 expressed in human HEK293 cell membrane incubated for 2 hrs by solid scintillation counting method
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 498.65, ALogP 5.86, HBA 5, HBD 1, PSA 62.66, QED 0.39
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4cc(C)ccc4n3)C2)cc1
InChIKey: CTFVTQDBNNPXAX-LJQANCHMSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 403.49, ALogP 3.61, HBA 5, HBD 2, PSA 87.22, QED 0.68
Compound (SMILES): CC#CCCOC(=O)N[C@@H]1CCN(C(=O)N[C@@H](C(=O)N2CCC[C@H]2c2nc(-c3ccc([C@H]4CC[C@H](NC(=O)c5cnccn5)CC4)cc3)c[nH]2)c2ccccc2)C1
InChIKey: ZKCDLTWXVXUCNK-WMOIWWGFSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of Hepatitis C virus 1a NS5A
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 771.92, ALogP 5.65, HBA 8, HBD 4, PSA 174.54, QED 0.11
Compound (SMILES): C=CC(=O)Nc1ncnc2c1c(-c1ccc(-c3ccccc3)cc1)nn2C(C)(C)C
InChIKey: ZXVVUQPZDXGGJY-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of His6-tagged p97 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ATPase activity measured after 60 mins by biomol green reagent based assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 397.48, ALogP 5.04, HBA 5, HBD 1, PSA 72.7, QED 0.49
Compound (SMILES): CN1CC=C(c2c(O)cc(O)c3c(=O)cc(-c4ccc(Sc5nc6ccccc6[nH]5)cc4)oc23)CC1
InChIKey: NBOBLXOZHBALAX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A in presence of ATP by ADP-glo luminescent assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 497.58, ALogP 5.62, HBA 7, HBD 3, PSA 102.59, QED 0.3
Compound (SMILES): CC(C)Oc1ccc(-n2cnc(C(=O)O)c2)cc1C#N
InChIKey: QLWWOFVDPOZJCD-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate incubated for 3 mins by microplate assay
Measurement: IC50 = 197.9 nM (pChEMBL 6.699999809265137)
Descriptors: MW 271.28, ALogP 2.23, HBA 5, HBD 1, PSA 88.14, QED 0.92
Compound (SMILES): CC(C)(O)CNc1nc(Nc2ccccc2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: DHTXNDNLQILJAY-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 98.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 404.4, ALogP 3.88, HBA 7, HBD 3, PSA 95.85, QED 0.57
Compound (SMILES): CN(C)C/C=C/C(=O)N(C)c1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1
InChIKey: LNYCRXZEMSCWFG-VHTFYLNKSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 458.57, ALogP 3.04, HBA 6, HBD 1, PSA 81.67, QED 0.55
Compound (SMILES): C=CC(=O)N1CC[C@H](C(=O)NCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
InChIKey: FCIPPCSOLCGGSL-AWEZNQCLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 415.46, ALogP 1.92, HBA 6, HBD 2, PSA 108.28, QED 0.48
Compound (SMILES): CC1CCCN(CCCCCCOc2ccc3oc4ccc(Cl)cc4c(=O)c3c2)C1
InChIKey: HAIDCJHWMODKNB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in CHO-K1 cells by microbeta scintillation analysis
Measurement: Ki = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 427.97, ALogP 6.27, HBA 4, HBD 0, PSA 42.68, QED 0.31
Compound (SMILES): O=C(NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1)[C@@H]1CCCN1C(=O)CCl
InChIKey: VVJGKNRGWCNPOY-IBGZPJMESA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 451.92, ALogP 2.16, HBA 6, HBD 2, PSA 108.28, QED 0.44
Compound (SMILES): COc1cccc2nn(CC(=O)N[C@@H](C)c3ccc(Cl)cc3)c(=O)n12
InChIKey: ARQGCXDJOBWYMU-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 360.8, ALogP 2.04, HBA 6, HBD 1, PSA 77.63, QED 0.75
Compound (SMILES): CN1CC[C@@H](c2c(OP(=O)(O)O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H]1CO
InChIKey: LXRJNNLNUWGVCX-OCCSQVGLSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin)
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 481.83, ALogP 3.07, HBA 7, HBD 4, PSA 140.67, QED 0.4
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1coc2ccccc2c1=O
InChIKey: YYQSIEUYVCJQSZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 362.43, ALogP 3.19, HBA 4, HBD 1, PSA 62.55, QED 0.77
Compound (SMILES): c1ccc(-c2ncc(-c3ccc(-c4ccccn4)nc3)[nH]2)cc1
InChIKey: YTIJFNURMIREQH-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of HPGDS (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 298.35, ALogP 4.2, HBA 3, HBD 1, PSA 54.46, QED 0.62
Compound (SMILES): N#Cc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1[C@H]1C[C@@H]1C(F)F
InChIKey: HMZOSFGMXRDSCV-VDTYLAMSSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal 6His-tagged CD73 (1 to 547 residues) expressed in HEK293F cells using 2 uM AMP as substrate by rapidfire mass spectrometry assay
Measurement: IC50 < 62 nM (pChEMBL 7.208000183105469)
Descriptors: MW 305.24, ALogP 0.76, HBA 5, HBD 2, PSA 115.29, QED 0.87
Compound (SMILES): COc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1C1CC(F)(F)C1
InChIKey: RBOSEAYBAPUFLX-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal 6His-tagged CD73 (1 to 547 residues) expressed in HEK293F cells using 2 uM AMP as substrate by rapidfire mass spectrometry assay
Measurement: IC50 < 62 nM (pChEMBL 7.208000183105469)
Descriptors: MW 310.26, ALogP 1.04, HBA 5, HBD 2, PSA 100.73, QED 0.88
Compound (SMILES): Cn1cc(-c2cnc(Nc3cnc(C#N)cn3)cc2NC[C@H]2CNCCO2)cn1
InChIKey: HGYKCQUYMKJVQI-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper microfluidic assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 391.44, ALogP 1.29, HBA 10, HBD 3, PSA 125.6, QED 0.57
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5ccncc5[nH]4)c3c2)c1)C1CC1
InChIKey: BFQWRZCMQYENNR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 395.43, ALogP 3.91, HBA 5, HBD 3, PSA 112.24, QED 0.43
Compound (SMILES): Cc1ccc(N2CCN(CC(=O)NCc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: YLSJQGSPJAIOOM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 263.4 nM (pChEMBL 6.579999923706055)
Descriptors: MW 402.52, ALogP 1.08, HBA 5, HBD 2, PSA 95.74, QED 0.75
Compound (SMILES): C[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(OC(F)F)cc1
InChIKey: WCYBVBQGXJOEJY-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 374.35, ALogP 2.27, HBA 6, HBD 1, PSA 86.11, QED 0.72
Compound (SMILES): C[C@H](NC(=O)[C@@H](CC(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1)c1ccccc1
InChIKey: FJUKOXWSIGULLE-AVSCZAOXSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 703.88, ALogP 5.59, HBA 6, HBD 1, PSA 102.5, QED 0.26
Compound (SMILES): COCC/C(=N\S(=O)(=O)Cc1ccc(Cl)cc1)Nc1ccc(Oc2ccnc3cc(OCCCN4CCC(C)CC4)c(OC)cc23)c(F)c1
InChIKey: ZONTZIAQXYDRJS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr)4:1 as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 5.12 nM (pChEMBL 8.289999961853027)
Descriptors: MW 713.27, ALogP 7.71, HBA 8, HBD 1, PSA 111.58, QED 0.08
Compound (SMILES): C=CC(=O)N1CCCc2cc(C(=O)N3CC[C@@H](Nc4ncc5ccccc5n4)C3)ccc21
InChIKey: MHPRDIRNBCRGKO-HXUWFJFHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 427.51, ALogP 3.42, HBA 5, HBD 1, PSA 78.43, QED 0.65
Compound (SMILES): Cn1ncc2c(NC(=O)NCc3cc(C(C)(C)C)nn3-c3ccc(F)c(F)c3)cccc21
InChIKey: VGMLZOUOCIZPJW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced Ca2+ response treated with compound 6 mins prior to capsaicin addition and measured after overnight incubation by FLIPR assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 438.48, ALogP 4.66, HBA 5, HBD 2, PSA 76.77, QED 0.49
Compound (SMILES): CCNc1ncc2c(n1)N(CC)CCN(c1cccc(-c3nnc(C)o3)c1)C2=O
InChIKey: KHEAUDGDAOTKCC-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 393.45, ALogP 2.75, HBA 8, HBD 1, PSA 100.28, QED 0.71
Compound (SMILES): C=CCOc1ccc2occc2c1[C@H]1C[C@@H]1CN.Cl
InChIKey: CSTYJUKZFXDVEQ-IYJPBCIQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 243.31, ALogP 3.06, HBA 3, HBD 1, PSA 48.39, QED 0.82
Compound (SMILES): C[C@@H]1CC([C@H](O)CC2CC(=O)N(CC(=O)NC3C4CC5(C)CC3CC(C)(C4)C5)C(=O)C2)C(=O)[C@@H](C)C1
InChIKey: WFAKYBBHHPJJRZ-QOARVIGASA-N
Target: Outer membrane protein MIP (SINGLE PROTEIN), Legionella pneumophila
UniProt: Q70YI1
Assay: Inhibition of Legionella pneumophila Mip assessed as reduction in PPIase activity using succinyl-Ala-Leu-Pro-Phe-4-nitroanilide as substrate incubated for 4 mins by absorbance method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 500.68, ALogP 3.48, HBA 5, HBD 2, PSA 103.78, QED 0.54
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: FLFNAHDPAHKVGI-ZKUUFLNTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in HEK293 cells coexpressing GloSensor-20F assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 1014.29
Compound (SMILES): COc1cc(OC)c2c(N3CCS(=O)(=O)CC3)nc(-c3cc(C)c(OCCCCCC(=O)NO)c(C)c3)nc2c1
InChIKey: YRUAJZFECDBHMT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human His-tagged HDAC6 expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 55.35 nM (pChEMBL 7.260000228881836)
Descriptors: MW 572.68, ALogP 3.61, HBA 10, HBD 2, PSA 140.18, QED 0.2
Compound (SMILES): Cn1cnc2c(-c3ccc4c(c3)[C@](C)(Cc3ccccc3)C(=O)N4)ncnc21
InChIKey: NQXCKWSIQSYSKN-QFIPXVFZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6 tagged recombinant full-length human PI3Kdelta/human recombinant full-length p85alpha expressed in baculovirus infected Sf21 cells assessed as reduction in PIP3 product formation using PIP2 as substrate preincubated with enzyme for 15 mins followed by further incubation with substrate and ATP for 1 hr by HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 369.43, ALogP 3.48, HBA 5, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): N#CC1=C(NCc2ccc(C(=O)O)cc2)c2ccc(Sc3ccc(Br)cc3)c3cccc(c23)C1=O
InChIKey: UZLLSIXOEXWPFK-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FAM-Bim peptide binding to human full-length N-terminal His6-tagged Bcl2 (2 to 206 residues) expressed in Escherichia coli S12 extract measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 541.43, ALogP 6.67, HBA 5, HBD 2, PSA 90.19, QED 0.28
Compound (SMILES): COc1cccc(C(c2cc3c(cc2O)OC(F)(F)O3)N2CCOCC2)c1OC
InChIKey: ZLRIEFNTOOLHMU-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 409.39, ALogP 3.15, HBA 7, HBD 1, PSA 69.62, QED 0.81
Compound (SMILES): CNc1nc2nc3c1[nH]c(=O)n3Cc1cccc(c1)OCCNC(=O)CO2
InChIKey: XNCXVTVSMCLXFP-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by PPiLight detection reagent based luminescence assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 370.37, ALogP 0.1, HBA 8, HBD 3, PSA 123.16, QED 0.55
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(F)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: IQULXHVPSNRBSA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at recombinant human nAChRalpha7 expressed in HEK293 Flip-In cells co-expressing RIC3 assessed as increase in intra cellular calcium level after 10 mins by fluorescence relative to control
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 389.41, ALogP 2.5, HBA 6, HBD 1, PSA 104.28, QED 0.68
Compound (SMILES): COc1cc(OC)cc(-c2noc(N3CCN(C)C4(CCN(c5ccnc(C)c5)CC4)C3)n2)c1
InChIKey: NZYTZRHHBAJPKN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase PRDM9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQV7
Assay: Inhibition of PRDM9 (unknown origin) (195 to 415 residues) using biotin-tagged Histone H3 (1 to 25) and 3H-SAM as substrate incubated for 30 mins by TopCount scintillation proximity assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 464.57, ALogP 3.25, HBA 9, HBD 0, PSA 79.99, QED 0.57
Compound (SMILES): COc1ccc(-c2cccc(C#N)c2)n2nc(C3(C(=O)O)CC3)nc12
InChIKey: WUDHKQUCZMKQJW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 334.34, ALogP 2.39, HBA 6, HBD 1, PSA 100.51, QED 0.79
Compound (SMILES): Nc1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: BQOALVUSTUPCPO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Orthosteric inverse agonist activity at recombinant human N-terminal His6-tagged RORgammat ligand binding domain (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in coactivator, N-terminal biotinylated SRC-1 box2 peptide recruitment incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 291.69, ALogP 3.08, HBA 4, HBD 2, PSA 98.26, QED 0.52
Compound (SMILES): NS(=O)(=O)c1cccc(-c2nnc(-c3cccs3)o2)c1
InChIKey: FNSSXSZONBGFAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped flow CO2 hydrase assay
Measurement: Ki = 268.3 nM (pChEMBL 6.570000171661377)
Descriptors: MW 307.36, ALogP 2.11, HBA 6, HBD 1, PSA 99.08, QED 0.8
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)c1nnc2sc(-c3cnn(C)c3)nn12
InChIKey: AMVSPCWTSDZDPI-NSHDSACASA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly Glu-Tyr as substrate preincubated for 10 mins followed by ATP addition by phosphoenolpyruvate/pyruvate kinase/lactate dehydrogenase coupled radiometric assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 361.43, ALogP 3.29, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(N[C@H]4CC[C@H](O)CC4)n3)cc12
InChIKey: ICAXEGHQEDAHIQ-HDJSIYSDSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 323.4, ALogP 3.04, HBA 5, HBD 3, PSA 86.72, QED 0.69
Compound (SMILES): CCCCCn1nc(C(C)(C)C)cc1C(=O)NC12CC3CC(CC(O)(C3)C1)C2
InChIKey: CNKULURGOKUKDK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 387.57, ALogP 4.18, HBA 4, HBD 2, PSA 67.15, QED 0.72
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc3c(C)cc(=O)oc3c2)c(F)c1
InChIKey: DJHMGIJYNLTEAW-XBXARRHUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.35, ALogP 3.9, HBA 4, HBD 1, PSA 68.54, QED 0.57
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2cccc([N+](=O)[O-])c2)c1)c1ccccc1
InChIKey: HGHIDBNTOMZSTP-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human SNEP1 (419 to 644 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 537.6, ALogP 6.57, HBA 6, HBD 2, PSA 110.57, QED 0.16
Compound (SMILES): CN1CC2c3cccc(=O)n3CC3C2[C@H](CO)CC31
InChIKey: VKUPFPYBQLXLIG-OBVGNTIESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR by Cheng-Prusoff equation analysis
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 260.34, ALogP 0.5, HBA 4, HBD 1, PSA 45.47, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)N2CCC(Nc3ncnc4[nH]ncc34)CC2)cc1
InChIKey: GDDHMCFSFCYERL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) using lipid substrate measured after 40 mins by ADP-glo kinase assay
Measurement: IC50 = 13760 nM (pChEMBL 4.860000133514404)
Descriptors: MW 367.41, ALogP 2.47, HBA 6, HBD 3, PSA 108.06, QED 0.65
Compound (SMILES): Nc1ccc(-c2ccc3ncc(-c4nnco4)c(NCCCn4ccnc4)c3c2)cc1
InChIKey: ZKIKODBQYDIGIR-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of recombinant human Top1 expressed in baculovirus infected sf9 insect cells using supercoiled pBS (SK+) DNA as substrate incubated for 30 mins by ethidium bromide staining based agarose gel electrophoresis analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 411.47, ALogP 4.23, HBA 8, HBD 2, PSA 107.68, QED 0.3
Compound (SMILES): COc1ccccc1CCC1CCc2nc(N)nc(N)c2N1C(=O)CCl
InChIKey: CAWBTUCIOLOSAZ-UHFFFAOYSA-N
Target: Methionine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99707
Assay: Inhibition of human Cobalamin-dependent methionine synthase isolated from HL-60 cells using methyltetrahydrofolate as substrate incubated for 10 mins and measured by spectrophotometer based microplate reader assay
Measurement: IC50 = 51500 nM (pChEMBL 4.289999961853027)
Descriptors: MW 375.86, ALogP 2.17, HBA 6, HBD 2, PSA 107.36, QED 0.78
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](COP(=O)(O)O)N=[N+]=[N-]
InChIKey: WPUMZMRMRVULBQ-DNWQSSKHSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of recombinant human S1PL using RBM13 as fluorogenic substrate incubated for 1 hr
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 405.48, ALogP 5.39, HBA 4, HBD 3, PSA 135.75, QED 0.07
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CC(Oc3ccccc3C(F)(F)F)C2)n1
InChIKey: TZUGWGPGIJQVDA-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all-trans-retinol from biotinylated human urine derived RBP4 measured after 16 hrs by scintillation proximity assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 353.3, ALogP 2.77, HBA 5, HBD 1, PSA 75.55, QED 0.91
Compound (SMILES): CC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccccc4)n3)cc2oc1=O
InChIKey: APRLEKXLWNOBKU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 442.48, ALogP 4.03, HBA 8, HBD 1, PSA 97.56, QED 0.37
Compound (SMILES): COc1cccc2cc[n+](-c3ccc(I)cc3F)cc12.[Br-]
InChIKey: VHXKYARKNRLCBD-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) preincubated for 30 mins followed by substrate addition acetylthiocholineiodide measured after 40 mins by Ellman's method
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 380.18, ALogP 3.87, HBA 1, HBD 0, PSA 13.11, QED 0.49
Compound (SMILES): O=C(c1ccc(F)cc1F)N1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: AWFGXHAQIOOJCD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatal membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 502.58, ALogP 5.96, HBA 3, HBD 1, PSA 32.34, QED 0.3
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCCOCCOCCOCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: XIXSYMFCRMFVAW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal His6-tagged recombinant human GSK3beta H350L mutant expressed in baculovirus infected Sf21 cells using GSM as substrate incubated for 30 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 69.3 nM (pChEMBL 7.159999847412109)
Descriptors: MW 794.84, ALogP 1.84, HBA 15, HBD 3, PSA 222.91, QED 0.1
Compound (SMILES): CNC(=O)c1csc2c(C(F)(F)F)cc(N3CCN(CC(=O)C(C)(C)C)CC3)nc12
InChIKey: QJXWTTOMOYQSIM-UHFFFAOYSA-N
Target: 2-hydroxyacylsphingosine 1-beta-galactosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16880
Assay: Inhibition of UGT8 in human OE19 cells assessed as redcution in SFT accumulation measured after 72 hrs by LC-MS/MS analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 442.51, ALogP 3.41, HBA 6, HBD 1, PSA 65.54, QED 0.79
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(N3CC[N+](C)(Cc4cccc(Cl)c4)CC3)cc1)C2.[Br-]
InChIKey: KRNSSLCAMULTCN-CFYFISJPSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine as substrate measured after 5 mins by Ellman's method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 504.05, ALogP 5.65, HBA 4, HBD 0, PSA 38.77, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc(-c3ccncc3)n[nH]2)cc1
InChIKey: UEVIEGLUPJPGTQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa using Boc-Ile-Glu-Gly-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 315.36, ALogP 1.98, HBA 5, HBD 2, PSA 100.63, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NCCCN)cc1OCC1CCOCC1
InChIKey: WRMQXKOJGOVYJO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 349.43, ALogP 1.53, HBA 5, HBD 3, PSA 102.68, QED 0.62
Compound (SMILES): Cc1occc(=O)c1OCCN1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: XWKXKRYCAVMVCY-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin) in presence of NADH and sodium pyruvate measured after 10 mins by enzymatic assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 410.39, ALogP 2.8, HBA 5, HBD 0, PSA 62.99, QED 0.76
Compound (SMILES): Nc1cccc(C(=O)N2CCC(C(=O)c3ccc(Cl)cc3)CC2)c1
InChIKey: TWDBAUBCMQPKGA-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA substrate incubated for 30 mins
Measurement: IC50 = 57300 nM (pChEMBL 4.239999771118164)
Descriptors: MW 342.83, ALogP 3.66, HBA 3, HBD 1, PSA 63.4, QED 0.68
Compound (SMILES): CC(C)c1ccc([C@@H]2CN(C)C3(C(=O)c4ccccc4C3=O)[C@]23CSc2ccccc2C3=O)cc1
InChIKey: WTXCMLMOAISQKG-PWUYWRBVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate preincubated with enzyme for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 481.62, ALogP 5.63, HBA 5, HBD 0, PSA 54.45, QED 0.44
Compound (SMILES): CCN(CC)C(=O)c1cc2cc(C)ccc2n1Cc1ccc(O)cc1
InChIKey: FZDXFSXMAULJKA-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cells after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 336.44, ALogP 4.19, HBA 3, HBD 1, PSA 45.47, QED 0.76