lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCC(=O)NCCCn1nnc(-c2ccccc2)n1
InChIKey: RDHTZDOFBZABLX-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate preincubated with enzyme for 15 mins followed by substrate addition measured after 30 mins by UV-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.3, ALogP -0.19, HBA 6, HBD 2, PSA 98.72, QED 0.7
Compound (SMILES): Cl.Cl.NCCCn1c2ccccc2c2c3cn[nH]c3c3c4ccccc4[nH]c3c21
InChIKey: UWNNODKMXLZAMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM-3 (unknown origin)
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 353.43, ALogP 4.65, HBA 3, HBD 3, PSA 75.42, QED 0.43
Compound (SMILES): N=C(N)c1ccc(Nc2ncnc(Nc3ccc(C(=N)N)cc3)c2[N+](=O)[O-])cc1
InChIKey: DNCWGPGRYAQFIE-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) using histone substrate in presence of SAM by luminescence based microplate reader assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 391.4, ALogP 2.44, HBA 8, HBD 6, PSA 192.72, QED 0.15
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)N[C@@H]4CCCNC4)n(C)n3)n2)c1
InChIKey: SUOCOHZLBGRVQJ-MRXNPFEDSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His/GST-tagged SYK (356 to 635 residues) expressed in baculovirus infected Sf21 cells using KKKKKEQE-DEPEGDYFEWLE as substrate preincubated for 30 mins followed by ATP and substrate addition and measured after 60 mins by KinaseGlo assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 405.51, ALogP 2.72, HBA 7, HBD 3, PSA 96.76, QED 0.6
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)NCCN)n(C)n3)n2)c1
InChIKey: GNMGBKSHAODYOO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His/GST-tagged SYK (356 to 635 residues) expressed in baculovirus infected Sf21 cells using KKKKKEQE-DEPEGDYFEWLE as substrate preincubated for 30 mins followed by ATP and substrate addition and measured after 60 mins by KinaseGlo assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 365.44, ALogP 1.93, HBA 7, HBD 3, PSA 110.75, QED 0.62
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: WQIJZAKGCNFGON-XVVGXHFPSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of N-terminal 3xFlag-tagged recombinant human TET1 catalytic domain (E1418 to V2136 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 1690.91
Compound (SMILES): COCC1(COC)CCC(Oc2ccccc2CN(C)CCN)CC1.Cl.Cl
InChIKey: KIYCMWPMIATZSN-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 350.5, ALogP 2.68, HBA 5, HBD 1, PSA 56.95, QED 0.7
Compound (SMILES): Cl.O=C(CCc1ccoc1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: QRWXYMDYBFXIBT-HBILRMSKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]diprenorphine from mouse KOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 161.4 nM (pChEMBL 6.789999961853027)
Descriptors: MW 448.56, ALogP 2.96, HBA 5, HBD 2, PSA 74.94, QED 0.71
Compound (SMILES): CN(CCO)c1nc(N)c(C(=O)NC(=N)N)nc1-c1ccc(Cl)cc1
InChIKey: NAIDSSBXCHXWEU-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14940
Assay: Inhibition of human NHE5 transfected in chinese hamster PS120 cells measured after 9 mins by BCECF-AM staining based NH4Cl pre-pulse method
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 363.81, ALogP 0.43, HBA 7, HBD 5, PSA 154.24, QED 0.38
Compound (SMILES): CN(CCN(C)C1CC1c1ccccc1)C(=O)Oc1ccc(COC(=O)Nc2ccccc2NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2)cc1
InChIKey: IVHHRTJTFQLSRP-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using H3K4me2 peptide substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 756.86, ALogP 7.43, HBA 9, HBD 3, PSA 151.43, QED 0.1
Compound (SMILES): CC(C)(C(=O)O)c1cccc(NCCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1
InChIKey: BULKUJJTZKNGHS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in PathHunter U2OS CHRM3 beta-arrestin cells preincubated for 30 mins followed by agonist addition at 6 times EC80 and measured after 90 to 180 mins by PathHunter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.09, ALogP 6.21, HBA 4, HBD 2, PSA 65.46, QED 0.41
Compound (SMILES): NC(=O)c1ccccc1-c1ccc(N2CCC[C@H](NC(=O)Nc3ccc(Cl)cc3)C2=O)cc1
InChIKey: NRIFPZZZLSRMGA-QFIPXVFZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) expressed in CHO cells by cAMP assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 462.94, ALogP 4.42, HBA 3, HBD 3, PSA 104.53, QED 0.52
Compound (SMILES): COc1ccc(N2[C@@H]3CC[C@H]2CN(CCCc2ccccc2)C3)cc1
InChIKey: MTSMNNRHHMBVHM-OYRHEFFESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as decrease in cAMP level incubated for 30 mins in presence of forskolin by HitHunter cAMP analysis
Measurement: EC50 = 1107.97 nM (pChEMBL 5.960000038146973)
Descriptors: MW 336.48, ALogP 3.98, HBA 3, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): O=C(CSc1nnc2c(n1)[nH]c1ccccc12)Nc1ccc(Cl)cn1
InChIKey: VFWVTIHYVUKNGR-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 370.83, ALogP 3.29, HBA 6, HBD 2, PSA 96.45, QED 0.53
Compound (SMILES): CCCCCc1nc(C(=O)N[C@@H](CCCNC(=N)CCl)C(=O)NCc2ccccc2)cc2c1[nH]c1ccccc12
InChIKey: GBABZCBYODXOKT-SANMLTNESA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of PAD2 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 561.13, ALogP 5.45, HBA 4, HBD 5, PSA 122.76, QED 0.06
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N(C#N)Cc1ccccc1Cl
InChIKey: YIJOJLJXBRNWBA-DEOSSOPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 476.96, ALogP 4.53, HBA 5, HBD 1, PSA 85.67, QED 0.28
Compound (SMILES): CC(NC1=C(Cl)C(=O)c2cccnc2C1=O)c1cn(Cc2ccc(CO)cc2)nn1
InChIKey: XRXKSVOFXLCHBD-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of full-length recombinant human CDC25C incubated for 5 to 8 mins by fluorescence based assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 423.86, ALogP 2.39, HBA 8, HBD 2, PSA 110, QED 0.63
Compound (SMILES): COc1cc(-n2cnc3ccc(-c4ccc(C)c(N)c4)nc32)cc(OC)c1OC
InChIKey: WAGLVYSVXYGSOH-UHFFFAOYSA-N
Target: Katanin p60 ATPase-containing subunit A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75449
Assay: Binding affinity to C-terminal human Katanin p60 (111 to 491 residues) expressed in Escherichia coli Rosetta (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.44, ALogP 4, HBA 7, HBD 1, PSA 84.42, QED 0.52
Compound (SMILES): COc1cccc(Cn2ccn(Cc3cccc(OC)c3)c2=[Se])c1
InChIKey: RHJPMKLGWQUEJE-UHFFFAOYSA-N
Target: Lactoperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P22079
Assay: Inhibition of LPO (unknown origin)-mediated L-tyrosine nitration incubated for 20 mins in presence of H2O2 and sodium nitrite by RP-HPLC analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 387.34
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(C5CCN(C)CC5)cc4)cc23)cc1OC
InChIKey: RKHAISFGGUNHRV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 427.55, ALogP 5.72, HBA 4, HBD 1, PSA 50.38, QED 0.44
Compound (SMILES): COc1cc(CO)ccc1Cn1cnc2nc(N)nc(NCC(C)C)c21
InChIKey: VJYVIULVKSCPHV-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-blue TLR cells measured for 18 to 19 hrs by SEAP reporter gene based assay
Measurement: EC50 = 10420 nM (pChEMBL 4.980000019073486)
Descriptors: MW 356.43, ALogP 2.03, HBA 8, HBD 3, PSA 111.11, QED 0.59
Compound (SMILES): COc1ccc2ccccc2c1/C=N/NC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: YHONUWNAKKJDIE-BUVRLJJBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RNase H
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 360.46, ALogP 4.91, HBA 3, HBD 1, PSA 50.69, QED 0.53
Compound (SMILES): O=C(CSc1nnc(COc2ccc3ccccc3c2)o1)Nc1ccc(C(F)(F)F)cn1
InChIKey: JUBUNQHUYRWBCC-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus H5N1 Neuraminidase H274Y mutant using MUNANA as substrate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 460.44, ALogP 4.95, HBA 7, HBD 1, PSA 90.14, QED 0.39
Compound (SMILES): Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(NC5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)C5)ccc34)n2)cn1
InChIKey: POZQILOZTPZMDN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate incubated for 45 mins by absorbance based analysis
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 711.76, ALogP 4.56, HBA 11, HBD 2, PSA 152.92, QED 0.21
Compound (SMILES): N#Cc1ccccc1-c1cc(-c2cc(Cl)cc(OCCc3ccccc3)c2)c(=O)n(-c2cccnc2)c1
InChIKey: VMIGFUOVZDKJCW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 recombinant main protease
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 503.99, ALogP 6.71, HBA 5, HBD 0, PSA 67.91, QED 0.25
Compound (SMILES): Cc1cn(Cc2ccccc2)c(-c2cc(C)c(=O)n(C)c2)n1
InChIKey: YYCZNRHQDHTQQH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 293.37, ALogP 2.91, HBA 4, HBD 0, PSA 39.82, QED 0.74
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)N[C@@H](C)CN4CCC4)n(C)n3)n2)c1
InChIKey: HAUBKMWJXJVTIJ-KRWDZBQOSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His/GST-tagged SYK (356 to 635 residues) expressed in baculovirus infected Sf21 cells using KKKKKEQE-DEPEGDYFEWLE as substrate preincubated for 30 mins followed by ATP and substrate addition and measured after 60 mins by KinaseGlo assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 419.53, ALogP 3.06, HBA 7, HBD 2, PSA 87.97, QED 0.61
Compound (SMILES): COc1ccc(C2CC(=O)C(=CNCCN(C)C)C(=O)C2)cc1
InChIKey: ZVVLPNLKFCWSSW-VBKFSLOCSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of N-terminal GST-tagged LC3B (unknown origin) measured for 18 hrs by fluorescence polarization assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 316.4, ALogP 1.75, HBA 5, HBD 1, PSA 58.64, QED 0.49
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc3c2OC[C@@H](C)n2cnnc2-3)cc1-n1cnc(C2CC2)c1
InChIKey: PVZCGEGKFWUVTE-OAHLLOKOSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: RBC Kinase Assay Protocol: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, and 1% DMSO were used for the assay.Myelin base protein (MPB) was prepared in freshly prepared Base Reaction Buffer. 20 ng of ASK1 kinase was delivered into the substrate solution and gently mixed. Compounds in DMSO were delivered into the kinase reaction mixture (final DMSO concentration 1%). Commercially available 33P-ATP was delivered into the reaction mixture to initiate the reaction. The kinase reaction was incubated for 120 min. at room temperature. Reactions were spotted onto P81 ion exchange paper (Whatman #3698-915). Filters were washed extensively in 0.75% Phosphoric acid. Radioactivity on filters was read, and IC50 values were determined.
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 458.5, ALogP 4.66, HBA 7, HBD 1, PSA 86.86, QED 0.48
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(N3CCN(C(=O)OCCN4CCOCC4)CC3)ncn2)s1
InChIKey: UVMSVIJGLODSFN-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using Fluorescein-Poly GAT as substrate by TR-FRET analysis
Measurement: IC50 = 2.26 nM (pChEMBL 8.649999618530273)
Descriptors: MW 587.11, ALogP 3.48, HBA 11, HBD 2, PSA 125.05, QED 0.41
Compound (SMILES): C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@@]3(OCCC(=O)NCCC)OC2
InChIKey: YZHCLGLXZFWVIB-NRKFCHRDSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS/ATP-induced C57BL/6 mouse BMDMs assessed as reduction in IL-1beta secretion preincubated with LPS for 4 hrs followed by compound addition for 30 mins and further stimulated with ATP for 30 mins by ELISA
Measurement: IC50 = 283.4 nM (pChEMBL 6.550000190734863)
Descriptors: MW 459.58, ALogP 2.12, HBA 6, HBD 3, PSA 105.09, QED 0.42
Compound (SMILES): COc1ccc(Cl)c(F)c1CN(C#N)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: HWHAHUPQUZVURS-QHCPKHFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 524.98, ALogP 4.68, HBA 6, HBD 1, PSA 94.9, QED 0.23
Compound (SMILES): CC(C)n1cc(-c2ccc(F)cc2)c(=O)c2c(Nc3ccc(-c4cc(-c5cnn(C[C@H]6COCCO6)c5)cnc4N)c(F)c3)nccc21
InChIKey: YLTUFMZLUAAHEP-MHZLTWQESA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by ELISA analysis
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 649.7, ALogP 6.59, HBA 10, HBD 2, PSA 122.11, QED 0.19
Compound (SMILES): c1cc(-c2ccc(Oc3ccc(CN4CCCCC4)nc3)nc2)[nH]n1
InChIKey: AYLUHNPNKNWVIS-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H (unknown origin) using Arg-AMC as substrate preincubated with compound for 15 mins followed by substrate addition and measured after every 10 mins for 30 mins by fluorescence based analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 335.41, ALogP 3.64, HBA 5, HBD 1, PSA 66.93, QED 0.77
Compound (SMILES): COc1cccc(F)c1-c1n[nH]c2ncc(-c3ccc(N4CCN(C)CC4)cc3)cc12
InChIKey: AZTDWTIFDYTDQJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 417.49, ALogP 4.19, HBA 5, HBD 1, PSA 57.28, QED 0.54
Compound (SMILES): COCCn1cc(-c2ccc(F)cc2)c(=O)c2c(Nc3ccc(-c4cn(C)c5ncnc(N)c45)c(F)c3)nccc21
InChIKey: YABJAQNNPYSMKZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by ELISA analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 553.57, ALogP 5.26, HBA 9, HBD 2, PSA 112.88, QED 0.28
Compound (SMILES): COc1ccc(/N=N/c2cc(-c3cc(OC4CCOCC4)c4ncnc(C)c4c3)cnc2OC)cc1
InChIKey: IKQIVZRPBBDMHY-QNEJGDQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) preincubated for 30 sec under shaking condition followed by 15 mins incubation at 25 degreeC and measured after 60 mins of substrate addition (compound prepared under dark condition) by ADP-Glo reagent based assay
Measurement: IC50 = 5.28 nM (pChEMBL 8.279999732971191)
Descriptors: MW 485.54, ALogP 5.99, HBA 9, HBD 0, PSA 100.31, QED 0.3
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: LBIPSSGIDFFBJP-NKWIGVHQSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) assessed as dissociation constant incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1290.44
Compound (SMILES): COc1ncc(-c2cc3c(c(OCCN4CCC(C(C)(C)O)CC4)c2)COC3)cc1OC(C)=O
InChIKey: CHRGDMWYJUFTSO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) assessed as inhibition constant
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 470.57, ALogP 3.57, HBA 8, HBD 1, PSA 90.35, QED 0.59
Compound (SMILES): OCC[n+]1cc2cc(F)ccc2c2cc(F)ccc21.[Br-]
InChIKey: YQTHZJJFNXHGMT-UHFFFAOYSA-M
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibition of recombinant human PPM1A using pNPP as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by absorbance based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 260.26, ALogP 2.55, HBA 1, HBD 1, PSA 24.11, QED 0.56
Compound (SMILES): CCOCc1nc2c(N)nc3ccccc3c2n1CC1CCOC1
InChIKey: JLKOXGSZZUCGRH-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells expressing NF-kappaB/AP-1 inducible SEAP assessed as increase in SEAP activity incubated for 24 hrs by QUANTI-Blue assay
Measurement: EC50 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 326.4, ALogP 2.74, HBA 6, HBD 1, PSA 75.19, QED 0.78
Compound (SMILES): C[C@H](CCCC1=C(O)CCC1=O)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C
InChIKey: LNEZTQUZHNWNLB-UTQUZDRDSA-N
Target: Nuclear hormone receptor isoform A (SINGLE PROTEIN), Strongyloides stercoralis
UniProt: A0A0K0EQJ4
Assay: Antagonist activity at GST-tagged Strongyloides stercoralis DAF-12 LBD incubated for 0.5 hrs in presence of biotinylated SRC1 and SRC2 by Alphascreen assay
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 438.65, ALogP 7.12, HBA 3, HBD 1, PSA 54.37, QED 0.47
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2Cc1ccccc1NS(C)(=O)=O
InChIKey: OHTLTHBFWIOGEU-UHFFFAOYSA-N
Target: YTH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96MU7
Assay: Inhibition of GST-tagged YTHDC1 (unknown origin) by HTRF assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 366.83, ALogP 1.94, HBA 7, HBD 2, PSA 101.8, QED 0.67
Compound (SMILES): COC(=O)c1ccc(CNC(=O)c2cc3cnccc3[nH]2)cc1
InChIKey: YSXTUEZRGJAGSO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 309.33, ALogP 2.28, HBA 4, HBD 2, PSA 84.08, QED 0.72
Compound (SMILES): Oc1ccc(-c2cc(O)ccc2/C=C/c2cc(O)cc(O)c2)cc1
InChIKey: HYISBJACILIUNE-OWOJBTEDSA-N
Target: E3 ubiquitin-protein ligase pellino homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FA3
Assay: Binding affinity to PELI1 FHA domain (unknown origin) expressed in Escherichia coli BL21(DE3) competent cell measured after 1 min by fluorescence quenching assay
Measurement: Kd = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 320.34, ALogP 4.35, HBA 4, HBD 4, PSA 80.92, QED 0.54
Compound (SMILES): C[C@@H](CN1CCC1)NC(=O)c1cc(-c2ccnc(Nc3cccc(C(F)(F)F)c3)n2)nn1C
InChIKey: NYTCMUCQWMBSST-AWEZNQCLSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His/GST-tagged SYK (356 to 635 residues) expressed in baculovirus infected Sf21 cells using KKKKKEQE-DEPEGDYFEWLE as substrate preincubated for 30 mins followed by ATP and substrate addition and measured after 60 mins by KinaseGlo assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 459.48, ALogP 3.46, HBA 7, HBD 2, PSA 87.97, QED 0.56
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2C1CCCCO1
InChIKey: CJMFCWBNWSFXRL-UHFFFAOYSA-N
Target: YTH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96MU7
Assay: Inhibition of GST-tagged YTHDC1 (unknown origin) by HTRF assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 267.72, ALogP 2.22, HBA 6, HBD 1, PSA 64.86, QED 0.85
Compound (SMILES): Nc1ncnc2c1ncn2CCOc1ccc(Cl)cc1
InChIKey: NECCVFMLXAOCSZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Inhibition of recombinant NSD3 (1021 to 1322 residues) (unknown origin) expressed in Escherichia coli Rossetta (DE3) using H3K36me1 as substrate incubated for 20 mins in presence of SAM by HTRF assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 289.73, ALogP 2.14, HBA 6, HBD 1, PSA 78.85, QED 0.8
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)N(C(=O)COc2ccc(Cl)cc2Cl)CCCOc2ccc(F)cc2CN1C#N
InChIKey: OZCGFUYWRSIHLJ-VWLOTQADSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 585.46, ALogP 5.09, HBA 6, HBD 0, PSA 86.11, QED 0.39
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc3ccccc3n2)n1)C(=O)NCc1ccccc1
InChIKey: GTFLWUJOYDUBAI-LJAQVGFWSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of PAD2 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 618.14, ALogP 5.93, HBA 5, HBD 5, PSA 135.65, QED 0.05
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(Nc2ccc3ccccc3n2)n1)c1nccs1
InChIKey: JNSTZMUMGFYZPI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 22.06 nM (pChEMBL 7.659999847412109)
Descriptors: MW 494.58, ALogP 4.22, HBA 10, HBD 2, PSA 104.88, QED 0.36
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(=O)c1ccc(-c2c[nH]c(=O)[nH]c2=O)nn1
InChIKey: FROHGSUGHVQCRL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction by HTRF assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 593.64, ALogP 3, HBA 9, HBD 4, PSA 163.98, QED 0.16
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC(C)(C)C(=O)N3CCN(c4ccc(S(N)(=O)=O)cc4)CC3)cc2Cl)cccc1-c1ccccc1
InChIKey: BRANOWICNVHOQN-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction by HTRF assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 778.38, ALogP 7.21, HBA 8, HBD 2, PSA 137.99, QED 0.13
Compound (SMILES): Cn1ncc2cccc(-n3nc(COC(C)(C)C(=O)O)cc3-c3cccc(OCC(C)(C)C)c3)c21
InChIKey: WCVUPOVEKOKOGB-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: MCT4-Mediated Lactate Transport in MDA-MB-231 Breast Cancer Cells: MDA-MB-231 breast cancer cells may be used to measure MCT4 activity in cells with high native levels of MCT4 and low levels of MCT1 and are known to those with skill in the art. MCT4 activity may be assessed by monitoring the intracellular pH change that accompanies lactate/proton symport, using the pH-sensitive fluorescent dye 2′,7′-bis-(carboxyethyl)-5(6)-carboxyfluorescein (BCECF), in a manner similar to that previously reported for MCT1 and MCT4. The following is an exemplary procedure for assaying MCT4 activity of the compounds of Formula (I).
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 476.58, ALogP 5.23, HBA 7, HBD 1, PSA 91.4, QED 0.37
Compound (SMILES): C=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cccc(NC(=O)c4ncc(C5CC5)o4)c3)n2)C1
InChIKey: VBXIMDTVPRQNND-QFIPXVFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) phosphorylation transfected in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 494.56, ALogP 4.69, HBA 7, HBD 1, PSA 106.15, QED 0.37
Compound (SMILES): Fc1ccc(Nc2c3c(cc4ccc(Cl)cc24)CCCC3)cc1Cl
InChIKey: XKVRMFMGFUZUTJ-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Agonist activity at SOS1 in human HeLa cells assessed as activation of p-ERK1/2 incubated for 30 mins by immunoblot analysis
Measurement: EC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 360.26, ALogP 6.91, HBA 1, HBD 1, PSA 12.03, QED 0.52
Compound (SMILES): Cc1nccn1CC1C(=O)c2c(n(Cc3ccc(C(=O)NO)cc3)c3ccccc23)CC1(C)C
InChIKey: GZVWWUFJCWQXJJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human recombinant HDAC6 expressed in Spodoptera frugiperda incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 456.55, ALogP 4.39, HBA 6, HBD 2, PSA 89.15, QED 0.34
Compound (SMILES): CNC(=O)c1cc(Br)cc([N+](=O)[O-])c1N[C@@H]1CCCC[C@@H]1NC(=O)c1cc(=O)[nH]c2c(F)cccc12
InChIKey: ORXCZUHKLCGCRZ-MSOLQXFVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 560.38, ALogP 3.85, HBA 6, HBD 4, PSA 146.23, QED 0.27
Compound (SMILES): COc1cc(COc2ccc(C3NCCc4c3[nH]c3ccccc43)cc2OC)ccc1F
InChIKey: PBIKYVSMUPBJID-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) by radiometric-based scintillation proximity assay
Measurement: IC50 = 23210 nM (pChEMBL 4.630000114440918)
Descriptors: MW 432.5, ALogP 5.14, HBA 4, HBD 2, PSA 55.51, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: MHHFGMQWVKXUNK-DPJHMGRTSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 0.151 nM (pChEMBL 9.819999694824219)
Descriptors: MW 3978.41
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)O
InChIKey: RIKYEZUQNXEEMO-ZBZKAUHLSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to human ATAD2 BRD assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 1275.46
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(Br)cc1)C(N)=O)C(C)(C)C
InChIKey: WRLKFCMDMYFIFL-ZJPYXAASSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 511.42, ALogP 0.47, HBA 5, HBD 4, PSA 141.83, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Cn2nc(-c3ccc4[nH]ccc4c3)c3c(N)ncnc32)C1
InChIKey: BJQXBNWZZSOJFW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) incubated for 2 hrs in presence of ATP by ADP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 155.1 nM (pChEMBL 6.809999942779541)
Descriptors: MW 433.52, ALogP 3.81, HBA 7, HBD 2, PSA 114.95, QED 0.51
Compound (SMILES): CCOc1cccc2cc(/C(C)=N/Nc3nc(-c4cc5cccc(OC)c5oc4=O)cs3)c(=O)oc12
InChIKey: XNWVIUHTVGWXHD-CCVNUDIWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 6 hrs by phenol red staining based stopped flow CO2 hydrase assay
Measurement: Ki = 89500 nM (pChEMBL 4.050000190734863)
Descriptors: MW 503.54, ALogP 5.27, HBA 10, HBD 1, PSA 116.16, QED 0.18
Compound (SMILES): Cc1cc(-c2nc(Cl)cn2C[C@H]2CCCOC2)cn(C)c1=O
InChIKey: SEFRGMQIASRIPQ-GFCCVEGCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 321.81, ALogP 2.64, HBA 5, HBD 0, PSA 49.05, QED 0.87
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)cc1)cn2C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CCCC4)cc3)C2)CC1
InChIKey: HNRPGTDGOBOZDJ-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 588.75, ALogP 5.31, HBA 8, HBD 1, PSA 97.35, QED 0.31
Compound (SMILES): Cc1cn(CC(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)nn1
InChIKey: RHZOTCXCDVIRPN-VSKRKVRLSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd > 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 476.54, ALogP 0.43, HBA 7, HBD 3, PSA 143.44, QED 0.43
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(C(=O)N4CCN(C(=O)c5csc(Br)n5)CC4)cc3)nc12
InChIKey: WJWGTIWVSMYTCG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) in presence of DNA and substrate by chemiluminescent assay
Measurement: IC50 = 4.62 nM (pChEMBL 8.34000015258789)
Descriptors: MW 539.42, ALogP 3.15, HBA 6, HBD 2, PSA 125.28, QED 0.41
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N(C#N)Cc1cccc(Br)c1
InChIKey: YAALKDIHUORYIH-DEOSSOPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 521.42, ALogP 4.64, HBA 5, HBD 1, PSA 85.67, QED 0.25
Compound (SMILES): COCCN(C)c1nc(N)c(C(=O)NC(=N)N)nc1Cl
InChIKey: YGMLOPPGKLUGFV-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14940
Assay: Inhibition of human NHE5 transfected in chinese hamster PS120 cells measured after 9 mins by BCECF-AM staining based NH4Cl pre-pulse method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 301.74, ALogP -0.58, HBA 7, HBD 4, PSA 143.24, QED 0.42
Compound (SMILES): COc1ccc2c(c1)c[n+](CCO)c1cc(F)ccc21.[Br-]
InChIKey: LGFHMBKBFQRQIT-UHFFFAOYSA-M
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibition of recombinant human PPM1A using pNPP as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by absorbance based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 272.3, ALogP 2.42, HBA 2, HBD 1, PSA 33.34, QED 0.59
Compound (SMILES): CC1=CC(=O)N(Nc2cccc(Cl)n2)C1=O
InChIKey: AAKUEZLZNYNRRY-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in human Jurkat cells assessed as suppression of IL-2 expression incubated for 6 hrs by Bright-Glo Luciferase based microplate reader analysis
Measurement: EC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 237.65, ALogP 1.38, HBA 4, HBD 1, PSA 62.3, QED 0.62
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N(C#N)Cc1ccc(Br)c(Cl)c1F
InChIKey: JUGZNWUUQCXQNL-QFIPXVFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 573.85, ALogP 5.44, HBA 5, HBD 1, PSA 85.67, QED 0.16
Compound (SMILES): CN(C(=O)/C=C/c1ccco1)[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: RNZUOLCQMZAVRT-OBURBEGOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]diprenorphine from mouse KOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 476.57, ALogP 3.09, HBA 6, HBD 2, PSA 86.38, QED 0.65
Compound (SMILES): O=C[C@H](CC1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1
InChIKey: HPKJGHVHQWJOOT-ZDZADGERSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease (Mpro) by FRET assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 452.56, ALogP 2.45, HBA 4, HBD 4, PSA 120.16, QED 0.44
Compound (SMILES): COc1ccc(Cc2nc3ccccc3n2CCCO)cc1
InChIKey: RKKWBOKSBWWOQD-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 296.37, ALogP 3.02, HBA 4, HBD 1, PSA 47.28, QED 0.76
Compound (SMILES): CCOC(=O)CS(=O)(=O)c1ccc(C(=O)N2CCN(c3cccc(C)c3)[C@@H](C)C2)cc1[N+](=O)[O-]
InChIKey: NBYWOXLYKCCYFJ-KRWDZBQOSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.55, ALogP 2.59, HBA 8, HBD 0, PSA 127.13, QED 0.33
Compound (SMILES): CC(C)(C)C1=NOC2(CCC(=O)NC2=O)C1
InChIKey: UKOIPMCPLZOHPG-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD assessed as inhibition constant using BODIPY-uracil as substrate by Microscale thermophoresis assay
Measurement: Ki = 77400 nM (pChEMBL 4.110000133514404)
Descriptors: MW 224.26, ALogP 0.98, HBA 4, HBD 1, PSA 67.76, QED 0.62
Compound (SMILES): C[C@H](c1ccc(Cl)cc1)n1cnc2sc3c(c2c1=O)CCNC3
InChIKey: NASSDZJLMBVGFT-SNVBAGLBSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK239 cell membrane assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counting analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 345.86, ALogP 3.37, HBA 5, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): CC(C)NC(=O)c1cnc2nc1Nc1ccnc(c1)OC/C=C\CN2
InChIKey: HWAJPBLFIVLBGO-ARJAWSKDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by MCE assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 340.39, ALogP 2.11, HBA 7, HBD 3, PSA 101.06, QED 0.72
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1cn(-c2ccsc2)c2nccc(Cl)c12
InChIKey: DTDPPWYVVXYUQJ-VIFPVBQESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 410.89, ALogP 3.74, HBA 9, HBD 3, PSA 131.46, QED 0.47
Compound (SMILES): CC(C)NC(=O)c1cncc(-c2ccc(O)c(C(=O)O)c2)c1
InChIKey: YXVQCFHSEWFLMH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin) using xanthine as substrate measured for 10 mins by spectrophotometry
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 300.31, ALogP 2.29, HBA 4, HBD 3, PSA 99.52, QED 0.8
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1cn(-c2cccnc2)c2nc(Cl)ccc12
InChIKey: HXZIVOSZQVIFND-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 405.85, ALogP 3.07, HBA 9, HBD 3, PSA 144.35, QED 0.44
Compound (SMILES): c1cncc(CCc2c[nH]c3ncc(-c4ccc5c(c4)OCC4COCCN54)cc23)c1
InChIKey: HGCFHFMMVVOECJ-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-tagged recombinant human AAK1 (1 to 510 residues) expressed in insect cells using Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 48.41 nM (pChEMBL 7.320000171661377)
Descriptors: MW 412.49, ALogP 4.01, HBA 5, HBD 1, PSA 63.27, QED 0.55
Compound (SMILES): Cn1c(C(=O)N=C(N)N)cc2ccccc21
InChIKey: JJPMYYFWNFHMGP-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 216.24, ALogP 0.59, HBA 2, HBD 2, PSA 86.4, QED 0.54
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCN4CCOCC4)c3)c2Cl)cc1OCc1ccc2nonc2c1
InChIKey: KWHBSRQCLKDAIR-JGCGQSQUSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 15 min by HTRF assay
Measurement: IC50 = 121.1 nM (pChEMBL 6.920000076293945)
Descriptors: MW 723.61, ALogP 5.6, HBA 11, HBD 3, PSA 148.64, QED 0.12
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(-n2cccn2)n1
InChIKey: IZPWQGJNEAVDSZ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 (215 to 647 residues) using polyornithine/tyrosine (4:1) as substrate incubated for 5 mins in presence of ATP by micro beta plate reader analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 508.59, ALogP 2.84, HBA 11, HBD 1, PSA 101.93, QED 0.34
Compound (SMILES): CC1(C)[C@@H]2[C@H]1CN(C(=O)OCc1ccccc1)[C@H]2C(=O)N[C@@H](C=O)C[C@H]1CCNC1=O
InChIKey: YVCYGQVRUNWVOI-FVVUREQNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp using fluorescent substrate by FRET assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 427.5, ALogP 1.49, HBA 5, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cn3c(-c4cc5ccccc5o4)cnc3cn2)cc1
InChIKey: PYMYZZLESAPEGL-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 382.42, ALogP 4.51, HBA 5, HBD 0, PSA 63.64, QED 0.46
Compound (SMILES): CCOC(=O)C(=O)c1cn(CCCCNc2ccc(/C(=C(/C)c3ccccc3OC)c3ccccc3)cc2)c2ccccc12
InChIKey: QJJBMBOCPQEQCR-RLANJUCJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated for 10 mins followed by NADP+/fluorogenic substrate mixture addition and measured for 60 mins by fluorimetric assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 586.73, ALogP 8.27, HBA 6, HBD 1, PSA 69.56, QED 0.05
Compound (SMILES): CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(OCCCCC(=O)NCCCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)ccn12
InChIKey: SVADXQXVQIZUOT-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of C-terminal biotinylated tetra-acetylated histone peptide H4 binding to His6-fused human CBP bromodomain (R1081 to G1197 residues) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 819.85, ALogP 4.13, HBA 12, HBD 4, PSA 210.51, QED 0.06
Compound (SMILES): C[C@H](c1ccc(F)cc1)n1cnc2sc3c(c2c1=O)CCNC3
InChIKey: XDPAFCSDBLVYDY-SNVBAGLBSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK239 cell membrane assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counting analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 329.4, ALogP 2.85, HBA 5, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCNS(=O)(=O)N4CCOCC4)c3)c2Cl)cc1OCc1ccc2nonc2c1
InChIKey: FUXWQGMZCUHGPA-MGBGTMOVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 15 min by HTRF assay
Measurement: IC50 = 87.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 816.72, ALogP 4.83, HBA 12, HBD 4, PSA 194.81, QED 0.08
Compound (SMILES): O=C1C=C(C(F)(F)F)C(=O)N1Nc1ccc(C(F)(F)F)c(Cl)n1
InChIKey: PFWKOIBRGXBITG-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in human Jurkat cells assessed as suppression of IL-2 expression incubated for 6 hrs by Bright-Glo Luciferase based microplate reader analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.61, ALogP 2.94, HBA 4, HBD 1, PSA 62.3, QED 0.5
Compound (SMILES): O=C1Nc2cccc(OC3CCN(C(=O)C4CC4)CC3)c2/C1=C/c1ccc2[nH]cnc2c1
InChIKey: XLOIDRXYQMEUMU-PDGQHHTCSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 428.49, ALogP 3.84, HBA 4, HBD 2, PSA 87.32, QED 0.62
Compound (SMILES): CCCCC#Cc1nc(N)c2nc(-c3ccco3)[nH]c2n1
InChIKey: PDIXDOVKNZZYKW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand R-PIA from human adenosine A1 receptor expressed in CHO cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 281.32, ALogP 2.74, HBA 5, HBD 2, PSA 93.62, QED 0.57