lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(F)ccc1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)NCc2cccc(OC(F)(F)F)c2)c1
InChIKey: XAYYLIMJMPHLEU-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive inhibition of human N-terminal His6-SUMO tagged WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold(DE3) cells using 10-mer-Thr-FAM peptide as substrate after 1 hr by TR-FRET assay
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 512.51, ALogP 5.3, HBA 5, HBD 2, PSA 72.04, QED 0.33
Compound (SMILES): COCCn1c(=O)n(CCc2ccccc2)c(=O)c2c(C)csc21
InChIKey: UJEDTRBTHRMWMQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 344.44, ALogP 2.42, HBA 6, HBD 0, PSA 53.23, QED 0.69
Compound (SMILES): NC(=S)c1cccc(-n2cc(CC(CF)CF)c3cc(N)ccc32)c1
InChIKey: YTOADSKDRVYTTG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 359.45, ALogP 3.94, HBA 3, HBD 2, PSA 56.97, QED 0.52
Compound (SMILES): COc1ccc(-c2nc(C)nn2-c2cccc(C(=O)NCCCCc3ccccc3)c2)cc1
InChIKey: VRGNBSSEYVVJPJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by NADPH-generating system addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 39730 nM (pChEMBL 4.400000095367432)
Descriptors: MW 440.55, ALogP 5, HBA 5, HBD 1, PSA 69.04, QED 0.37
Compound (SMILES): c1ccc2c(c1)CC(c1c[nH]c3ccccc13)N2
InChIKey: OGXXVLOAJZDVFY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR transcriptional activity in human ARR2PB-eGFP expressing LNCaP cells after 3 days by fluorescence assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 234.3, ALogP 3.88, HBA 1, HBD 2, PSA 27.82, QED 0.66
Compound (SMILES): CONC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3ccc(F)cc3)nn2C)cc1
InChIKey: XKIQODDZLGSGRG-CQSZACIVSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-serine production incubated for 180 mins by LC/MS/MS analysis
Measurement: IC50 = 6273.5 nM (pChEMBL 5.199999809265137)
Descriptors: MW 474.51, ALogP 2.17, HBA 7, HBD 2, PSA 119.39, QED 0.48
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc1cn(CCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)O)nn1)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIKey: UZBNQHCBBBXJFS-NFAKEMLESA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [177Lu] DOTA-beta-ala-[N-alpha-Me8, Dmt11, Tle12] NT6-13 from neurotensin receptor in human HT-29 cells incubated for 45 mins by gamma counter analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 2282.64
Compound (SMILES): CCC(C(=O)n1nc(-c2ccccc2)nc1N)c1ccccc1
InChIKey: JSNNLLKTTSODAW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cells incubated for 50 mins by radioligand binding assay
Measurement: Ki = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 306.37, ALogP 3.36, HBA 5, HBD 1, PSA 73.8, QED 0.8
Compound (SMILES): CC(C)n1nc(C(F)F)cc1C(=O)Nc1ccc([C@H]2[C@@H](O)CCCc3cncn32)c(-c2ccccc2)c1
InChIKey: ANNKHJQLDMGQFM-UIOOFZCWSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (unknown origin) using fluorescence-labeled CRL substrate by TR-FRET assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 505.57, ALogP 5.8, HBA 6, HBD 2, PSA 84.97, QED 0.35
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCC(O)C4)cc3n2)cc1Br
InChIKey: BTNMOUOBXSUECV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 5.44 nM (pChEMBL 8.260000228881836)
Descriptors: MW 418.29, ALogP 3.35, HBA 6, HBD 1, PSA 59.23, QED 0.7
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(Cl)c(-c2ccc3c(c2)OCCCOc2cc(-c4[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4Cl)ccc2-3)[nH]1)C(C)C
InChIKey: NLVQSUAZHFHVGJ-IKFSTVPESA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for 72 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 879.84, ALogP 7.69, HBA 10, HBD 4, PSA 193.1, QED 0.12
Compound (SMILES): Cc1cnc(NC(=O)CCCOc2cccc(CO)c2)s1
InChIKey: ANHCELCWAGAMTP-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 306.39, ALogP 2.74, HBA 5, HBD 2, PSA 71.45, QED 0.77
Compound (SMILES): O=C(N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)c5ccccn5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)c1ccccn1
InChIKey: XXIATXIIDSNZBD-UNWJUUMBSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 935.15, ALogP 10.06, HBA 10, HBD 2, PSA 150.38, QED 0.12
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZPTSHJGVAVLBJF-YRCZKMHPSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R expressed in CHO cells assessed as increase in calcium mobilization measured at 2 secs interval for 2 mins by fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 796.93, ALogP 0.87, HBA 8, HBD 11, PSA 277.21, QED 0.03
Compound (SMILES): CN(C(=O)Cn1ccc2c(Oc3cc(CN)cc(C(F)(F)F)n3)cccc21)c1ccccc1.Cl
InChIKey: VBMSGXJRXCPOGC-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 454.45, ALogP 4.97, HBA 5, HBD 1, PSA 73.38, QED 0.45
Compound (SMILES): O=S1(=O)N(CCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)CCN1c1ccnc(Br)c1
InChIKey: JUEZIJLDQRGBGD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli BL21 cells using L-tryptophan as substrate incubated for 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 620.26, ALogP 2.86, HBA 9, HBD 3, PSA 149.08, QED 0.12
Compound (SMILES): CNC(=O)Nc1cc(Oc2c(F)cccc2F)c(-c2ccc(OCCO)nc2)cn1
InChIKey: MLBLDXFEOCEMSR-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose monitored over 5 mins in presence of NAD+ and glucose 6-phosphate 4% human serum albumin by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 416.38, ALogP 3.34, HBA 6, HBD 3, PSA 105.6, QED 0.55
Compound (SMILES): CC(=O)C1(c2ccccc2)CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1
InChIKey: YFVWUMLQNXAMDF-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 444.5, ALogP 2.28, HBA 7, HBD 1, PSA 105.36, QED 0.52
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(Cc2ccc(O)c(O)c2)CC1
InChIKey: WJKHUZSNGGHVOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to recombinant human brain 5HT4 receptor by radio ligand binding assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 418.92, ALogP 4.22, HBA 6, HBD 3, PSA 96.02, QED 0.35
Compound (SMILES): COc1c(C(=O)CCC2CCN(Cc3ccccc3)CC2)cc(Cl)c2[nH]ccc12
InChIKey: BXNNACCQTQBSOO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 min time interval for 10 mins by Ellman's method
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 410.95, ALogP 5.71, HBA 3, HBD 1, PSA 45.33, QED 0.51
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(OC[C@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: GOPOFEXWEGATBC-XMMPIXPASA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in CSF1-induced DBA/1J mouse BMMC assessed as reduction in LPS-induced IL6 production preincubated for overnight followed by LPS-stimulation and measured after 6 hrs by ELISA
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 504.58, ALogP 3.52, HBA 7, HBD 2, PSA 101.35, QED 0.41
Compound (SMILES): COc1ccccc1N1CC2(CCN(CCc3ccccc3)CC2)OC(C)C1=O
InChIKey: SKDFRXDSPIOUSP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 394.52, ALogP 3.52, HBA 4, HBD 0, PSA 42.01, QED 0.78
Compound (SMILES): Cc1cc(N2CC[C@@]3(CCN(Cc4ccc5nccnc5c4)C3)C2)cc(C)n1
InChIKey: KJUZVOMMESDTBC-HSZRJFAPSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of OGA in HEK293 cells assessed as increase in O-GlcNAcylated protein level by Hoechst staining based microscopic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.5, ALogP 3.74, HBA 5, HBD 0, PSA 45.15, QED 0.7
Compound (SMILES): NC1=NC(CC(=O)O)CN1
InChIKey: FJESSDHMDUSARB-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 143.15, ALogP -1.25, HBA 4, HBD 3, PSA 87.71, QED 0.45
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1C(Nc1ccc(C(F)(F)F)cc1)CC2
InChIKey: MXOQPFFVGIDTDW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: Ki = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 450.47, ALogP 5.34, HBA 6, HBD 2, PSA 81.65, QED 0.44
Compound (SMILES): COC(=O)c1ccc2nc(-c3nc[nH]c3C)c(Nc3ccc(OC)cc3)n2c1
InChIKey: DFTHQLMWZBSVBA-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant TRIM24 (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 77250 nM (pChEMBL 4.110000133514404)
Descriptors: MW 377.4, ALogP 3.57, HBA 7, HBD 2, PSA 93.54, QED 0.52
Compound (SMILES): C/C(=N\Nc1ccc(S(N)(=O)=O)cc1)c1ccc(N2CCN(C)CC2)cc1
InChIKey: IKFIKYBIYOEDPS-RCCKNPSSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 89.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 387.51, ALogP 1.92, HBA 6, HBD 2, PSA 91.03, QED 0.6
Compound (SMILES): COc1cc(/C=N/Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)ccc1OCc1ccccc1
InChIKey: JIRJGHAYVKLZJF-JASSPIKSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting method
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 521.53, ALogP 1.05, HBA 13, HBD 5, PSA 182.39, QED 0.16
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: MGHFDZGSPUPNQP-LEXAFCJOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP map linker-BIR2-BIR3 domain (124 to 356 residues) expressed in Escherichia coli BL21 using SMAC-1F incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 492.62, ALogP 1.88, HBA 5, HBD 4, PSA 124.76, QED 0.45
Compound (SMILES): O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1cc(-c2ccccc2)c(=O)n2c1sc1ccc(OC3CCCCC3)cc12
InChIKey: PTUWWNGMUPSKDC-MHZLTWQESA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of N-terminal His6-tagged DENV3 NS5 RNA dependent RNA polymerase (272 to 900 residues) after 1 hr by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 582.68, ALogP 6.02, HBA 7, HBD 3, PSA 117.34, QED 0.21
Compound (SMILES): Cc1c(C(=O)N2CCc3ccccc3C2)cnn1-c1nc2cc[nH]c2c(=O)[nH]1
InChIKey: GWPJUGAZNOYWMZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 374.4, ALogP 1.94, HBA 5, HBD 2, PSA 99.67, QED 0.56
Compound (SMILES): Cn1cc2c(nc(NCCCCCNC(=O)OC(C)(C)C)n3nc(-c4ccco4)nc23)n1
InChIKey: RPFPWIKYZINHAA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human adenosine A2A receptor expressed in CHO cells by radioligand competition analysis
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 440.51, ALogP 3.38, HBA 10, HBD 2, PSA 124.4, QED 0.4
Compound (SMILES): O=C(NCc1ccncc1)c1cc(C(=O)c2ccccc2F)c[nH]1
InChIKey: MIYYEGRKJFWYAD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant N-terminal GST-tagged full length human p38alpha expressed in Escherichia coli cells assessed as substrate phosphorylation using Ulight-MBP peptide as substrate incubated for 1 hr by LANCE assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 323.33, ALogP 2.71, HBA 3, HBD 2, PSA 74.85, QED 0.71
Compound (SMILES): Cc1ccc(-c2cc3ncn(C)c(=O)c3c(NC[C@H]3CCCNC3)n2)cc1
InChIKey: HQXRVTFLFJNGAV-HNNXBMFYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of N-terminal-6His-tagged full length human Aurora B expressed in baculovirus using 5FAM-PKA-tide as substrate after 120 mins by fluorescence polarization assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 363.47, ALogP 2.72, HBA 6, HBD 2, PSA 71.84, QED 0.75
Compound (SMILES): CCn1cc(NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CCO)c3c2)cn1
InChIKey: SRMQKDWXEJXKNQ-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 481.56, ALogP 3.78, HBA 7, HBD 3, PSA 105.2, QED 0.31
Compound (SMILES): CN(C(=O)Nc1ccc(Cl)cn1)[C@@H]1CCN(C#N)C1
InChIKey: NVTIKHFEXJISTN-SNVBAGLBSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 279.73, ALogP 1.75, HBA 4, HBD 1, PSA 72.26, QED 0.84
Compound (SMILES): NC(=O)c1nc(C2CCCCC2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1
InChIKey: ORHAEWIQYOTXFO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha MAPK (unknown origin) by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.43, ALogP 2.97, HBA 4, HBD 3, PSA 113.76, QED 0.77
Compound (SMILES): Cc1c(N2CCN(Cc3ccc(=O)[nH]c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: NCLUHSXHGBFGGC-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 612.63, ALogP 3.24, HBA 8, HBD 2, PSA 109.36, QED 0.3
Compound (SMILES): COc1cc(F)c(CCCNc2cc(OC(F)(F)F)ccc2-n2cncn2)cc1OC
InChIKey: DUSNTKULOXASFF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells harboring Ga15 assessed as reduction in L-AP4-induced calcium flux preincubated for 142 secs followed by agonist addition and measured after 120 secs by Fluo-4-AM-dye based fluorescence assay
Measurement: IC50 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 440.4, ALogP 4.37, HBA 7, HBD 1, PSA 70.43, QED 0.39
Compound (SMILES): O=C(NO)c1cc(CCCCN2c3ccc(Cl)cc3CCc3cc(Cl)ccc32)on1
InChIKey: VDTBXSDZXQXMDR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-terminal GST-tagged human HDAC6 (1 to 1215 residues) expressed in baculovirus infected sf9 insect cells using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 446.33, ALogP 5.36, HBA 5, HBD 2, PSA 78.6, QED 0.3
Compound (SMILES): COc1cc(C)nc2sc(C(=O)NCCc3ccc(N4CCNCC4)cc3)c(N)c12
InChIKey: PYROAPFNWWBTDK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 425.56, ALogP 2.58, HBA 7, HBD 3, PSA 92.51, QED 0.56
Compound (SMILES): CC1CCCc2c(-c3cccc4ccccc34)nc(N)nc21
InChIKey: RKCNBFBFPHJRCB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at recombinant human Gi-coupled H3 receptor expressed in HEK293T cells assessed as reduction in histamine-induced inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 to 15 followed by histamine addition for 10 mins and subsequent forskolin-stimulation by Glo-sensor assay
Measurement: IC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 289.38, ALogP 4.32, HBA 3, HBD 1, PSA 51.8, QED 0.73
Compound (SMILES): Cc1c(C(=O)N2CCC(C3(C(F)(F)F)CC3)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: FVTRVWMZWHMNNL-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 435.45, ALogP 2.95, HBA 5, HBD 1, PSA 83.88, QED 0.8
Compound (SMILES): Cc1c(CCC(=O)O)cccc1NC(=O)[C@@H](c1ccc(-c2cncc(Cl)c2)cc1)C1CCCC1
InChIKey: LUWOXMQWGOWQSN-HHHXNRCGSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q9JM51
Assay: Inhibition of mouse recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate incubated for 20 mins followed by substrate addition and incubated for 60 sec by TR-FRET assay
Measurement: IC50 = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 477, ALogP 6.64, HBA 3, HBD 2, PSA 79.29, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC1CCCCC1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIKey: JPBZTCUYKFBWHX-ICQXYBJGSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of immunoproteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 658.84, ALogP 5.37, HBA 6, HBD 3, PSA 165.66, QED 0.08
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccc4cccc(NC5CCC(C)(C)CC5)c4n3)nnc21
InChIKey: VRTGLHNTXQKOQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of His tagged human recombinant PIM2 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.56, ALogP 4.55, HBA 8, HBD 1, PSA 80.47, QED 0.5
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: GNGZPFKPZMYXMF-MUVJKTISSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-URP or human [125I[-urotensin-2 from human urotensin 2 receptor expressed in HEK293 or CHOK1 cells after 2 hrs by gamma-counting assay
Measurement: Ki = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1031.27
Compound (SMILES): COc1cc(-c2cnc3cnc(-c4ccc(C(=O)NCCN(C)C)cc4)cn23)ccc1O
InChIKey: XHDCMMUFHWYFOA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 431.5, ALogP 3.07, HBA 7, HBD 2, PSA 91.99, QED 0.47
Compound (SMILES): COc1cccc(-c2cccc(C(=O)NCNC(=O)[C@H](CC3CCCC3)CN(O)C=O)c2)c1
InChIKey: OMHDETUKGUIRKK-JOCHJYFZSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 453.54, ALogP 3.21, HBA 5, HBD 3, PSA 107.97, QED 0.21
Compound (SMILES): COc1ccc(Sc2ccc(C(C)N(C)c3ncc4c(N)nc(N)nc4n3)cc2)cc1
InChIKey: JDUGQMYBPCNBEU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of N-terminal His6 tagged human sirtuin 2 (25 to 389 residues) using Cbz-Lys(acetyl)-AMC as substrate after 4 hrs in presence of NAD+ by homogeneous fluorescence based analysis
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 433.54, ALogP 3.94, HBA 9, HBD 2, PSA 116.07, QED 0.47
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNC(=O)CCNCc1cc(Cl)c2cccnc2c1O
InChIKey: GOABROPOBRHMRM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using thiopeptide as substrate preincubated for 30 mins followed by substrate addition and measured every min for 20 mins by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.94, ALogP 4.22, HBA 4, HBD 4, PSA 90.04, QED 0.31
Compound (SMILES): O=C(CCCCCn1cc(Nc2ncc(Cl)c(Nc3ccc(Cl)cc3)n2)cn1)NO
InChIKey: MTOQNLGMTJOJOF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using Ulight-CAGAGAIETDKEYYTVKD as substrate measured after 60 mins by LANCE assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 450.33, ALogP 4.53, HBA 8, HBD 4, PSA 116.99, QED 0.2
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2cc(O)cc(P(=O)(O)O)c2)n1)[C@@H](CC)N(O)C=O.O=C(O)C(F)(F)F
InChIKey: GKYPNZRIUXBBOO-JENXBZAWSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 536.52, ALogP 1.88, HBA 7, HBD 6, PSA 189.39, QED 0.05
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1S(C)(=O)=O
InChIKey: SYYQNYIBIFOCPS-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 in human KIT225 cells assessed as reduction of IFNalpha induced STAT1 phosphorylation by AlphaLISA assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 415.45, ALogP 2.87, HBA 7, HBD 3, PSA 113.08, QED 0.57
Compound (SMILES): N#CN1CC[C@@H](N2CCN(c3cccc(N4CCOCC4)c3)C2=O)C1
InChIKey: RAJVURXVMCCVHL-QGZVFWFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 341.42, ALogP 1.32, HBA 5, HBD 0, PSA 63.05, QED 0.78
Compound (SMILES): CC[C@@H]1Cc2c(C)cc(-c3ccc(N)cc3)c(O)c2C(=O)O1
InChIKey: IVGGRXBUADBVCK-CYBMUJFWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 297.35, ALogP 3.44, HBA 4, HBD 2, PSA 72.55, QED 0.66
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3ccccc3OC)CC2)cc1
InChIKey: JOOAJIXGNAIFDC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2R expressed in CHOK1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment measured after 120 mins by beta-galactosidase based PathHunter assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.45, ALogP 2.54, HBA 5, HBD 0, PSA 51.24, QED 0.75
Compound (SMILES): CC1(O)CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)ncnc3c2)C1
InChIKey: OFHDGXMKRRHYRS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 in human SN12C cells transduced with MEF2-responsive transcription element assessed as reduction in MEF2 transcription by measuring luciferase signal after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 501.51, ALogP 3.9, HBA 7, HBD 1, PSA 91.68, QED 0.58
Compound (SMILES): Nc1ncnc2c1c(SCC1CC1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
InChIKey: YWJANQKPRBAAER-IEQSHNCZSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 434.48, ALogP -0.27, HBA 11, HBD 3, PSA 168.47, QED 0.49
Compound (SMILES): Cc1c(C(=O)N2CCC[C@@H](C(F)(F)F)C2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: RMTFKVQQWWDVDP-LLVKDONJSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 395.39, ALogP 2.17, HBA 5, HBD 1, PSA 83.88, QED 0.84
Compound (SMILES): Cn1cncc1[C@@](O)(COc1ccc(C#N)cc1-c1ccc(OC(F)(F)F)cc1)c1ccc(C#N)cc1
InChIKey: HEUVRFNVTLGKMZ-AREMUKBSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: GPCRScan assay: inhibition of Sigma 1
Measurement: Ki = 91.64 nM (pChEMBL 7.039999961853027)
Descriptors: MW 504.47, ALogP 5.04, HBA 7, HBD 1, PSA 104.09, QED 0.38
Compound (SMILES): Fc1ccc(-c2cc(Nc3ccncc3)c3cc[nH]c3n2)cc1F
InChIKey: YBZAHHNJSRROLU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 322.32, ALogP 4.65, HBA 3, HBD 2, PSA 53.6, QED 0.58
Compound (SMILES): O=Cc1c(OCc2cn(CCCOc3ccc4ccc(=O)oc4c3)nn2)ccc2ccccc12
InChIKey: NARJOJGQAMSQMD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 189.5 nM (pChEMBL 6.71999979019165)
Descriptors: MW 455.47, ALogP 4.4, HBA 8, HBD 0, PSA 96.45, QED 0.18
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(F)(F)(F)(F)F)c2)cc(-n2ccn3nc(-c4cccnc4)cc23)c1
InChIKey: MOONEVNPHKFNGV-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Affinity On-target Cellular interaction (NanoBRET assay (HEK293T cells)) EUB0000703a TEK
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 519.5, ALogP 7.41, HBA 5, HBD 1, PSA 64.22, QED 0.25
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)Nc3ccn(CC(C)C)n3)cc21
InChIKey: UGZIGIJMULWDEE-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 493.61, ALogP 5.45, HBA 6, HBD 2, PSA 84.97, QED 0.3
Compound (SMILES): Cc1ccc(Cn2cc(CCC(=O)Nc3nnc(CCCCc4nnc(NC(=O)Cc5ccccc5)s4)s3)nn2)c(C)c1
InChIKey: UEYZNLMORAVFHM-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of N-[2-[(3',6'-dihydroxy-1-oxo-spiro[isobenzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethyl]-N'-[6-[4-[5-[[2-(2-pyridyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]pentanediamide binding to human GLS1 expressed in Escherichia coli strain BL21 (DE3)pLysS by fluorescence polarization binding assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 615.79, ALogP 4.96, HBA 11, HBD 2, PSA 140.47, QED 0.17
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(B(O)O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: FIAYIYKWRBIBQG-GDWZZRAASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Downregulation of ER-alpha expression in human T47D cells measured after 5 days by Western blot analysis
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 634.6
Compound (SMILES): N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: OSFYUOBMIMRRQJ-SHTZXODSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2L receptor (unknown origin) expressed in human HTLA cells assessed as beta-arrestin2 recruitment after 20 to 22 hrs by brightglo-luciferase reporter gene assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 356.34, ALogP 4.02, HBA 3, HBD 1, PSA 32.5, QED 0.88
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCn3cc(CCCC(=O)NCCCCC(NC(=O)CCCc4cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCC(=O)N[C@H]5CSSC[C@@H]6NC(=O)[C@H](C)NC(=O)[C@@H]7CCCN7C(=O)[C@H](Cc7cnc[nH]7)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]7CCCN7C(=O)[C@H](Cc7cnc[nH]7)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC6=O)NC5=O)nn4)C(=O)NCC(=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](CCCNC(=N)N)C(=O)NCC(N)=O)nn3)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: IEDFIQCVIQRLBV-ABLAXWMQSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Inhibition of human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of ACh-evoked currents by two-electrode voltage clamp assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 5363.2
Compound (SMILES): Fc1ccc(Cn2ccc3c(N4CCC(N5CCCCC5)CC4)ncnc32)cc1
InChIKey: JYDMOJYANAKRDD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cell membranes by radioligand displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.51, ALogP 4.07, HBA 5, HBD 0, PSA 37.19, QED 0.67
Compound (SMILES): CN(C)CCOc1ccc2c3c(c(=O)oc2c1)CN(C(=O)c1ccc(C(=O)O)cc1)CC3
InChIKey: QSABLWKAFNXKQN-UHFFFAOYSA-N
Target: C-1-tetrahydrofolate synthase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P11586
Assay: Inhibition of recombinant MTHFD1 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 436.46, ALogP 2.63, HBA 6, HBD 1, PSA 100.29, QED 0.59
Compound (SMILES): Nc1ncnc2c1c(SC(F)F)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIKey: IRHPRJHUUCEIBI-KVQBGUIXSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 412.4, ALogP -0.41, HBA 11, HBD 3, PSA 168.47, QED 0.53
Compound (SMILES): COc1cccc(-c2csc(Nc3ccc(C(=O)O)cc3)n2)c1
InChIKey: NOMAILRWROGPEM-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Binding affinity to recombinant human GST-tagged CK2alpha after 120 secs by surface plasmon resonance analysis
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.38, ALogP 4.26, HBA 5, HBD 2, PSA 71.45, QED 0.73
Compound (SMILES): Nc1c(C(=O)c2ccncc2)sc2nc(OCc3ccncc3)c3c(c12)CCC3
InChIKey: VJZSZVRPIFTDMH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation activity at rat M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 402.48, ALogP 3.97, HBA 7, HBD 1, PSA 90.99, QED 0.51
Compound (SMILES): Cc1cn(-c2c(Cl)cccc2Cl)c(=O)c2cnc(Nc3ccc4c(c3)CN(C)CC43CC3)nc12
InChIKey: UWJHZJSULUUDDG-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of WEE1 in human NCI-H1299 cells assessed as reduction in Cdc2 phosphorylation at Tyr15 residue measured after 6 hrs by ELISA
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 492.41, ALogP 5.62, HBA 6, HBD 1, PSA 63.05, QED 0.4
Compound (SMILES): Brc1ccc(-n2cc(COc3ccc(/C=N/Nc4c5c(nc6ccccc46)CCCC5)cc3)nn2)cc1.Cl
InChIKey: FTVVNLRUNUGQAH-DCJTZURGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for 180 secs by spectrophotometry based Ellman's method
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 553.46, ALogP 6.48, HBA 7, HBD 1, PSA 77.22, QED 0.18
Compound (SMILES): COC(=O)C12CC(C(=O)N3CCN(C(=O)c4cnn(-c5nc6c(c(=O)[nH]5)CCC6)c4C)CC3)(C1)C2
InChIKey: GZUTVXROFWKPMA-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 480.53, ALogP 0.38, HBA 8, HBD 1, PSA 130.49, QED 0.63
Compound (SMILES): OC[C@H]1CC[C@H](c2ccc(O)cc2)CC1
InChIKey: MUGVHYZIUXNFTE-XYPYZODXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human GST-tagged estrogen receptor alpha ligand binding domain after 1 hr by TR-FRET assay
Measurement: EC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 206.28, ALogP 2.66, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): O=C(c1ccn(-c2nc3c(c(=O)[nH]2)CCC3)c1)N1CCC(C(F)(F)F)CC1
InChIKey: NXMMGXKNKIACHZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 380.37, ALogP 2.46, HBA 4, HBD 1, PSA 70.99, QED 0.87
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=N)N)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.Cl
InChIKey: JUUWNZDAZJOWJE-LEXAFCJOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP BIR3 domain (241 to 356 residues) expressed in Escherichia coli BL21 using AbuRPF-K(5-Fam)-NH2) (FITC-SMAC) incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 533.68, ALogP 1.37, HBA 5, HBD 6, PSA 166.43, QED 0.21
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UNCZRYNALZQQOT-KZIIWPKASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]-CCK-8 from human CCK2R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1877.23
Compound (SMILES): CCOc1cccc(C(=O)Nc2ccc(C(=N)N)cc2)c1O.Cl
InChIKey: VFUGCZKANDMYAD-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of recombinant human N-terminal his-tagged KLK1 (19 to 262 residues) expressed in baculovirus infected sf9 insect cells using R110 labelled GSK3162232A as substrate measured every 30 secs intervals for 5 mins by Rhodamine110 dye-based fluorescence assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 299.33, ALogP 2.33, HBA 4, HBD 4, PSA 108.43, QED 0.5
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3ccc(OC)cn3)CC2)cc1
InChIKey: OGCQCNNQNCBHFD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 371.44, ALogP 1.94, HBA 6, HBD 0, PSA 64.13, QED 0.74
Compound (SMILES): Cc1c(C(=O)N2CCN(C(C)C(F)(F)F)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: SFAXGUQXHSXZHP-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 424.43, ALogP 1.46, HBA 6, HBD 1, PSA 87.12, QED 0.81
Compound (SMILES): N#CC[C@H]1CC[C@H](n2c(=O)[nH]c3cnc(Nc4cc(Cl)c[nH]c4=O)nc32)CC1
InChIKey: JTWHNXDZIKHXJN-UMSPYCQHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in baculovirus expression system using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 399.84, ALogP 2.85, HBA 7, HBD 3, PSA 132.25, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/c1ccccn1)CCc1ccccc1
InChIKey: BGUNREWIECUDAA-JTTKXWLOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured up to 40 mins by fluorescence assay
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 485.63, ALogP 5.55, HBA 4, HBD 2, PSA 80.32, QED 0.35
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2ccc(NC(=O)COc3ccc4c(=O)ccoc4c3)cc2)cc1
InChIKey: HESWUZBIJGTIGI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 457.49, ALogP 4.13, HBA 6, HBD 2, PSA 100.88, QED 0.43
Compound (SMILES): O=c1[nH]cc(F)cc1Nc1ncc2[nH]c(=O)n([C@@H]3CCOc4c(F)cccc43)c2n1
InChIKey: NOBDJIJWLYSJPQ-CQSZACIVSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in baculovirus expression system using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 412.36, ALogP 2.2, HBA 7, HBD 3, PSA 117.69, QED 0.47
Compound (SMILES): Cc1cc(=O)[nH]c(-n2cc(C(=O)N3CCc4ccccc4C3)cn2)n1
InChIKey: VFQGTINQTBSEQS-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 335.37, ALogP 1.46, HBA 5, HBD 1, PSA 83.88, QED 0.77
Compound (SMILES): Cc1cc(-c2cnc3ccn(Cc4ncco4)c3c2)ccc1F
InChIKey: HKJPMNDKQPARAT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-1-(azetidin-1-yl)-2-(6-(4-fluoro-3-methylphenyl)-1H-pyrrolo[3,2-b]pyridin-1-yl)ethanone from rat adult cortex GluN2B receptor measured after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 307.33, ALogP 4.19, HBA 4, HBD 0, PSA 43.85, QED 0.57
Compound (SMILES): CNS(=O)(=O)c1ccccc1Nc1cc(-c2ccc3ccn(C)c3c2)c2nccnc2c1
InChIKey: JLHOWNWDSULDRX-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 443.53, ALogP 4.44, HBA 6, HBD 2, PSA 88.91, QED 0.42
Compound (SMILES): Cn1cc(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)cc2)cn1
InChIKey: MZHLSXSHPGQFES-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 295.35, ALogP 1.37, HBA 5, HBD 1, PSA 73.95, QED 0.87
Compound (SMILES): COc1ccc(N2C(=O)C(O)=C(C(C)=O)C2C2CCCCC2)cc1
InChIKey: VDMUUPCXLAKUJY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR1 expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 329.4, ALogP 3.39, HBA 4, HBD 1, PSA 66.84, QED 0.92