lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]cc(-c2cc(NCCc3ccccc3)c(-c3ccco3)nn2)c(=O)[nH]1
InChIKey: FWMIMLZOCJGQQH-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 preincubated for 10 mins followed by AMP addition measured after 90 mins by Green Malachite Phosphate assay
Measurement: IC50 = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 375.39, ALogP 2.43, HBA 6, HBD 3, PSA 116.67, QED 0.48
Compound (SMILES): C/C=C1/C[N+]2(CC3CC3)CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@@H]32)Nc1ccccc14.[Br-]
InChIKey: CEGONQFDCHKZDR-DDEGIQPWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by HitHunter assay based luminescence analysis
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.51, ALogP 3.76, HBA 3, HBD 1, PSA 38.33, QED 0.5
Compound (SMILES): CC1(C)COC(=O)[C@@H]2C[C@@H](C[C@@H](C#N)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@H]1NC(=O)C1CC1)C4(C)C)C(=O)N2
InChIKey: VQBLWHBFHDQEPT-WREXDLNZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KTSAVLQSGFRKM-(Edans) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based microplate reader assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 513.6, ALogP -0.15, HBA 7, HBD 3, PSA 157.7, QED 0.43
Compound (SMILES): CCN(CC)C1CCN(Cc2ccc(-c3cnc(N)c(C(=O)Nc4cc(O)cc(O)c4)n3)cc2)CC1
InChIKey: QHSZIUORAVDBDJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 490.61, ALogP 3.7, HBA 8, HBD 4, PSA 127.84, QED 0.38
Compound (SMILES): O=C(c1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1NCCc1ccccc1)N1CCC1
InChIKey: YFSZSKUFFHLXKG-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 preincubated for 10 mins followed by AMP addition measured after 90 mins by Green Malachite Phosphate assay
Measurement: IC50 = 127.7 nM (pChEMBL 6.889999866485596)
Descriptors: MW 392.42, ALogP 1.02, HBA 6, HBD 3, PSA 123.84, QED 0.58
Compound (SMILES): COC1(C(=O)N[C@@H](CCCNC(=O)CCCCCCNc2ccc(C3CCC(=O)NC3=O)cc2)c2ccc(-n3cc(F)cn3)nc2)CCN(c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1
InChIKey: PBGKJECWPCLNGM-RWXFGYRSSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to recombinant GST-tagged wild type human RET (658 to 1114 residues) extracted from insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 892.05, ALogP 5.6, HBA 14, HBD 6, PSA 226.07, QED 0.04
Compound (SMILES): CCCCCCCCCCCCCCNNC(=O)c1cccs1
InChIKey: REAKXVJKZZTICR-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant full-length human HDAC11 using FAM-RHKK (trifluor-Ac)-NH2 as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 338.56, ALogP 5.68, HBA 3, HBD 2, PSA 41.13, QED 0.32
Compound (SMILES): CC1(C)Cc2cccc(N3CCN(c4nnc5n4-c4ccc(Cl)cc4CC4(C5)OCCO4)CC3)c2O1
InChIKey: OBIIUWNJPRROII-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 508.02, ALogP 3.8, HBA 8, HBD 0, PSA 64.88, QED 0.52
Compound (SMILES): CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCN2C(=O)CC(SC[C@H](NC(C)=O)C(=O)NCCOCCOCCOCCOCCC(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC3=CSC4C=CC=CC34)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C2=O)cc1)C(C)C
InChIKey: ITAOHWOEEWAROD-UQZMKVFVSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Displacement of 125 I- [Tyr4] from bombesin receptor 2 in human PC-3 cells assessed as inhibition by radioligand displacement assay
Measurement: IC50 = 71.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 2928.56
Compound (SMILES): CC(=O)NCCC[C@@H]1NC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)COCOC2
InChIKey: YQGRZGCPYWNKFE-FQRALLDASA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to cyclophilin A (unknown origin) assessed as inhibition constant incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 649.75, ALogP 0.83, HBA 9, HBD 5, PSA 180.09, QED 0.3
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC(=O)OCC(=O)NCCO
InChIKey: IGRTYWMFSQYJHF-XBIRMSLCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 transfected in HEK293 cells assessed as increase in intracellular Ca2+ influx by Fluo-4 NW Ca2+ dye based microfluorometric calcium flux assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 501.75, ALogP 7.29, HBA 4, HBD 2, PSA 75.63, QED 0.11
Compound (SMILES): CN(Cc1ccc(Br)cc1)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: BJXQQOMHWILXKO-UHFFFAOYSA-N
Target: S-phase kinase-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13309
Assay: Inhibition of SKP2 (unknown origin)
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 430.35, ALogP 6.21, HBA 3, HBD 0, PSA 29.02, QED 0.38
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@H](C)NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: AZRVCERBAMDKDQ-BULIMZIHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 557.65, ALogP 4.42, HBA 7, HBD 3, PSA 136.82, QED 0.21
Compound (SMILES): O=C(CSC1Nc2ccccc2C(=O)N1c1ccccc1)N1CCN(c2ccccc2Cl)CC1
InChIKey: RVMPKXVQMJHMEI-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 493.03, ALogP 4.78, HBA 5, HBD 1, PSA 55.89, QED 0.56
Compound (SMILES): O=c1[nH]cc(-c2cc(NCCc3ccccc3)c(-c3cccs3)nn2)c(=O)[nH]1
InChIKey: OQUZCVMQYVQXAL-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 preincubated for 10 mins followed by AMP addition measured after 90 mins by Green Malachite Phosphate assay
Measurement: IC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 391.46, ALogP 2.9, HBA 6, HBD 3, PSA 103.53, QED 0.47
Compound (SMILES): COc1ccc2ccccc2c1-c1ccc(C(=O)Nc2ccccc2C(=O)O)o1
InChIKey: HTUUZSSSBSUFNV-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 387.39, ALogP 5.06, HBA 4, HBD 2, PSA 88.77, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3cccc(OCCc4ccccc4)c3)o2)c(C(=O)O)c1
InChIKey: KAQURWLJZAWSTI-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 457.48, ALogP 5.53, HBA 5, HBD 2, PSA 98, QED 0.34
Compound (SMILES): CC(C)n1nc(-c2noc(C3CC3)c2-c2ccccn2)c2c(N)ncnc21
InChIKey: IOWNHWRBCSMFNP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to recombinant GST-tagged wild type human RET (658 to 1114 residues) extracted from insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 361.41, ALogP 3.58, HBA 8, HBD 1, PSA 108.54, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)c2cccc(-c3cccc4ccccc34)n2)c(C(=O)O)c1
InChIKey: RIWAHSFQGIAROI-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 398.42, ALogP 4.86, HBA 4, HBD 2, PSA 88.52, QED 0.5
Compound (SMILES): C[C@H]1CCNc2c(C(=O)NC/C=C/S(C)(=O)=O)cccc21
InChIKey: PMEBXGMVJYIORO-INJWIWPUSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of His-tag recombinant CHIKV nsP2 protease (1006 to 1326 residues) assessed as inhibition using QSY21-QLEDRAGAGIIETPRGL (Cy5)-NH2 peptide based substrate incubated for 1 hrs bty fluorescence assay
Measurement: IC50 = 113.5 nM (pChEMBL 6.949999809265137)
Descriptors: MW 308.4, ALogP 1.89, HBA 4, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): O=C(CO)NCCc1cc(O)c(O)cc1I
InChIKey: NZLYHOUVYYLMJE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 transfected in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ influx by Fluo-4 NW Ca2+ dye based microfluorometric calcium flux assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.11, ALogP 0.35, HBA 4, HBD 4, PSA 89.79, QED 0.47
Compound (SMILES): C=CC(=O)Nc1ccc(Cn2nc(C#Cc3c(F)cc4[nH]c(C)nc4c3F)c(C(N)=O)c2N)cc1
InChIKey: FMACSVAXKMXBLJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal 6-his tagged human wild type FGFR1 (458 to 765 residues) expressed in Escherichia coli BL21 cells using Tyr 04 peptide as substrate incubated for 1 hr by FRET based Z-lyte assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 475.46, ALogP 2.6, HBA 6, HBD 4, PSA 144.71, QED 0.26
Compound (SMILES): O=c1c2cc(Br)ccc2nc(Cl)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccccc2F)c1
InChIKey: WBGBLCRRUWZVAF-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 543.2, ALogP 5.39, HBA 5, HBD 1, PSA 81.06, QED 0.35
Compound (SMILES): CC(C)N1CCN(c2ccc(-c3cc(NCc4ccc(CN5CCOCC5)cc4)c4nc(C5COC5)n(C)c4c3)cc2)CC1
InChIKey: ZAQOZNDKWIYYEJ-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Inhibition of TLR9 in HEK-Blue hTLR9 cells preincubated with compound for 60 mins followed by ODN2006 addition and measured after 22 hrs by inducible SEAP reporter gene based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 594.8, ALogP 5.33, HBA 8, HBD 1, PSA 58.03, QED 0.28
Compound (SMILES): CNC(=O)c1sc(-c2ccccc2)nc1NC(N)=O
InChIKey: BIRJLCBLWMXMCI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 (unknown origin)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 276.32, ALogP 1.66, HBA 4, HBD 3, PSA 97.11, QED 0.79
Compound (SMILES): COc1c(C)c(O)c(C=O)c(O)c1C(=O)[C@H]1CC(CCC=C(C)C)=CC[C@@H]1c1ccccc1
InChIKey: XLJIRBMYVUVTKC-YADHBBJMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity to human recombinant PTP1B (1 to 322 residues) extracted from Escherichia coli assessed as inhibition constant using p-nitrophenyl phosphate as substrate preincubated for 2 mins followed by substrate addition and measured after 15 mins by absorbance based analysis
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 448.56, ALogP 6.28, HBA 5, HBD 2, PSA 83.83, QED 0.28
Compound (SMILES): O=C(NCc1cccs1)c1cnn2cc(Br)cnc12
InChIKey: QZUUNRSWPDXSIG-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR (unknown origin) by differential scanning fluorimetry analysis
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 337.2, ALogP 2.48, HBA 5, HBD 1, PSA 59.29, QED 0.8
Compound (SMILES): Cc1cnccc1CNC(=O)c1cc(COc2ccc3c(c2)OCO3)[nH]n1
InChIKey: ZUGJFEGCRVOMJR-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR (unknown origin) by differential scanning fluorimetry analysis
Measurement: EC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 366.38, ALogP 2.35, HBA 6, HBD 2, PSA 98.36, QED 0.69
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)[C@@H]3CCCN(N3)C1=O)COCOC2
InChIKey: PVLNMJCQMSIFFD-WHYDHWCJSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to cyclophilin A (unknown origin) assessed as inhibition constant incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 607.71, ALogP 0.65, HBA 9, HBD 5, PSA 177.01, QED 0.34
Compound (SMILES): COc1ccc(C(=O)O)c(NC(=O)c2ccc(-c3cccc4ccccc34)o2)c1
InChIKey: JBHJYUOCGFPTOC-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 387.39, ALogP 5.06, HBA 4, HBD 2, PSA 88.77, QED 0.5
Compound (SMILES): CN(C)c1ccc(-c2c(O)cc(Cl)cc2Cl)nn1
InChIKey: QQOJHRQARYBMKK-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in human THP-1 cells assessed as reduction in nigericin induced IL-1beta secretion preincubated for 1 hr followed by nigericin addition and measured after 3 hrs by HTRF method
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 284.15, ALogP 3.22, HBA 4, HBD 1, PSA 49.25, QED 0.92
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Oc3ncn(C)n3)cc(C)n2)n1
InChIKey: DVDWTAPJJMMHFT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 324.34, ALogP 2.27, HBA 7, HBD 1, PSA 94.82, QED 0.79
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(O)S(=O)(=O)[O-])cc12.[Na+]
InChIKey: FBFDWDAIEHKNNI-YDMDGPAASA-M
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-AMC as substrate preincubated for 30 mins followed by substrate addition and measured for 1 hr by plate reader assay
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 483.59, ALogP 2.06, HBA 6, HBD 5, PSA 157.82, QED 0.31
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-c3nnn[nH]3)cc2N2CCOCC2)c(Cl)c1Cl
InChIKey: RUDIRJFGFNZJEA-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by supercoiling plate assay
Measurement: IC50 = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 422.28, ALogP 2.9, HBA 6, HBD 3, PSA 111.82, QED 0.6
Compound (SMILES): O=C1CCC(c2ccc(N3CCOCC3)c(F)c2)=NN1
InChIKey: VFMKZXBOOXFNQI-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human full-length PDE3A expressed in Sf9 cells using [8-3H]adenosine 3', 5'-cyclic phosphate as substrate incubated for 60 mins by microbeta scintillation counting method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 277.3, ALogP 1.28, HBA 4, HBD 1, PSA 53.93, QED 0.89
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@H](CC(C)C)NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: IUYYSXCGGXBBGN-GUCDECIDSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 599.73, ALogP 5.44, HBA 7, HBD 3, PSA 136.82, QED 0.16
Compound (SMILES): Cc1cc(C)cc(Nc2cnc(Nc3cc(C)cc(F)c3)c(C(N)=O)c2)c1
InChIKey: AQUXKZJUSQYCPG-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant RIPK1 (1 to 327 residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using MBP as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 364.42, ALogP 4.73, HBA 4, HBD 3, PSA 80.04, QED 0.61
Compound (SMILES): CN1CCC(N2Cc3nc(Nc4ccc(-c5cnc6cc(F)ccn56)c5c4C(=O)NC5)ccc3C23CCOCC3)C1
InChIKey: JAIJFTMABBUSLB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal DYKDDDDK tagged human HPK1 (1 to 346 residues) expressed in Sf21 cells preincubated for 10 mins followed by fluorescein PKC addition and measured after 90 mins by plate reader assay
Measurement: IC50 = 6.96 nM (pChEMBL 8.15999984741211)
Descriptors: MW 553.64, ALogP 4.05, HBA 8, HBD 2, PSA 87.03, QED 0.39
Compound (SMILES): CN1C(=O)[C@@H](C(=O)Nc2cn(Cc3ccccc3)cn2)CCc2ccc(C#CC(C)(C)O)cc21
InChIKey: YTHNZIBVIZRJEX-JOCHJYFZSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 by ADP-Glo kinase assay
Measurement: Ki = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 456.55, ALogP 3.22, HBA 5, HBD 2, PSA 87.46, QED 0.47
Compound (SMILES): Cn1cnnc1C1(c2cccc(-n3cc(Cl)c4c(Cl)c(CN5CCCC5)[nH]c4c3=O)c2)CC2(CC2)C1
InChIKey: NWSVAEQTLPUAKA-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Displacement of fluorescent tracer from CBL-B (36 to 427 residues) (unknown origin) preincubated for 15 mins followed by fluorescent tracer addition and measured after 1 hr by HTRF method
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 523.47, ALogP 5.21, HBA 6, HBD 1, PSA 71.74, QED 0.39
Compound (SMILES): Cc1cc(F)cc(Nc2ncccc2C(N)=O)c1
InChIKey: PNQMRLLDWZJLNE-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant RIPK1 (1 to 327 residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using MBP as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 245.26, ALogP 2.37, HBA 3, HBD 2, PSA 68.01, QED 0.87
Compound (SMILES): CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1nc(-c2ccc(F)cc2F)cs1
InChIKey: VMGMHCLDJNFUNU-NEPJUHHUSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK (unknown origin) preincubated for 15 mins followed by [gamma-32P]ATP addition by scintillation counter analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 352.36, ALogP 3.38, HBA 4, HBD 2, PSA 79.29, QED 0.88
Compound (SMILES): CC(C)(O)c1ccc2ncc(-c3cccc(N[C@H]4CNCC[C@@H]4F)n3)n2c1
InChIKey: HXJNPTQRPZSTHS-HOCLYGCPSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 369.44, ALogP 2.74, HBA 6, HBD 3, PSA 74.48, QED 0.66
Compound (SMILES): CNC(=O)c1ccccc1Nc1cc(Nc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)ncc1Cl
InChIKey: XVEOABXUMDBCBA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) by FRET analysis
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 539.04, ALogP 5.37, HBA 7, HBD 6, PSA 144.48, QED 0.1
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccccc3-c3ccccc3OC)o2)c(C(=O)O)c1
InChIKey: RBBHBNZMHHKHFK-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 443.46, ALogP 5.58, HBA 5, HBD 2, PSA 98, QED 0.39
Compound (SMILES): CCC1(CC)C(=O)N(c2cccc(CN3CCN(c4ccc(Br)cc4)CC3)c2)C1=O
InChIKey: RXWSICIYEGPOQG-UHFFFAOYSA-N
Target: Presenilin-associated rhomboid-like protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H300
Assay: Inhibition of PARL (unknown origin) using Ac-RRRAVFKLA-aminomethyl coumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by plate reader assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 470.41, ALogP 4.45, HBA 4, HBD 0, PSA 43.86, QED 0.46
Compound (SMILES): C=CCNC(=O)CO
InChIKey: LYRWBZKKWOABKY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 transfected in HEK293 cells assessed as increase in intracellular Ca2+ influx by Fluo-4 NW Ca2+ dye based microfluorometric calcium flux assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 115.13, ALogP -0.72, HBA 2, HBD 2, PSA 49.33, QED 0.48
Compound (SMILES): O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc4c(n3)N(CCN3CC[C@H](F)C3)CC43CCOCC3)c21
InChIKey: PUDVNEOOABALBV-NRFANRHFSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal DYKDDDDK tagged human HPK1 (1 to 346 residues) expressed in Sf21 cells preincubated for 10 mins followed by fluorescein PKC addition and measured after 90 mins by plate reader assay
Measurement: IC50 = 14.37 nM (pChEMBL 7.840000152587891)
Descriptors: MW 585.66, ALogP 4.43, HBA 8, HBD 2, PSA 87.03, QED 0.35
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-c3noc(=O)[nH]3)cc2N2CCC(NC(=O)OC(C)(C)C)CC2)c(Cl)c1Cl
InChIKey: ZLHUZVPBTVMMSQ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by supercoiling plate assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 551.43, ALogP 4.72, HBA 7, HBD 4, PSA 145.35, QED 0.36
Compound (SMILES): Cc1ccc(-n2ccc(=O)c(O)c2)cc1
InChIKey: FFEHYVVZOKJHPZ-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of Wistar rat liver S-COMT using adrenaline as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by HPLC-ED method
Measurement: IC50 = 9665 nM (pChEMBL 5.010000228881836)
Descriptors: MW 201.22, ALogP 1.85, HBA 3, HBD 1, PSA 42.23, QED 0.76
Compound (SMILES): Cc1ccc(-n2nnnc2CNC(=O)NCc2nnnn2-c2ccc(C)c(C)c2)cc1C
InChIKey: TWTGKVPRTJNPIA-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR (unknown origin)
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 432.49, ALogP 1.87, HBA 9, HBD 2, PSA 128.33, QED 0.48
Compound (SMILES): CN1C[C@H]2C[C@@H]1CN2c1nc2cnc(-c3cnc4cccnn34)cc2n(Cc2ccccc2)c1=O
InChIKey: IFVTYIFBJSTBMQ-RTBURBONSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 464.53, ALogP 2.44, HBA 9, HBD 0, PSA 84.45, QED 0.4
Compound (SMILES): FC(F)c1ccc2ncc(-c3cccc(NC4CC5(CNC5)C4)n3)n2c1
InChIKey: WGQUSQTWZRXHGK-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 355.39, ALogP 3.5, HBA 5, HBD 2, PSA 54.25, QED 0.75
Compound (SMILES): O=C(Nc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12)c1ccc(Cl)cc1
InChIKey: CIYKUNLZHFTNRY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 425.88, ALogP 6.46, HBA 4, HBD 1, PSA 68.02, QED 0.36
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(=O)NCCO
InChIKey: NTNLPWUOLXQIJS-DOFZRALJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 transfected in HEK293 cells assessed as increase in intracellular Ca2+ influx by Fluo-4 NW Ca2+ dye based microfluorometric calcium flux assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 405.58, ALogP 4.78, HBA 4, HBD 2, PSA 75.63, QED 0.2
Compound (SMILES): Nc1ncc(-c2ccc(CN3CCOCC3)cc2)nc1C(=O)Nc1cc(O)cc(O)c1
InChIKey: ZLISVPALSNLZCW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 421.46, ALogP 2.22, HBA 8, HBD 4, PSA 133.83, QED 0.49
Compound (SMILES): FC(F)c1ccc2ncc(-c3cccc(N[C@@H]4CCCNC4)n3)n2c1
InChIKey: DUHNXJPMZQUXOC-CYBMUJFWSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 343.38, ALogP 3.5, HBA 5, HBD 2, PSA 54.25, QED 0.76
Compound (SMILES): Cc1ccccc1C(=O)NC1CCN(c2nnc3n2-c2ccc(Cl)cc2CC2(C3)OCCO2)CC1
InChIKey: HXRJTENPKYMMOO-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 494, ALogP 3.47, HBA 7, HBD 1, PSA 81.51, QED 0.6
Compound (SMILES): CC(C)=CCC/C(C)=C/C(=O)OCC(=O)NC1CC1
InChIKey: CAKHQYAINRWQMI-FMIVXFBMSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 transfected in HEK293 cells assessed as increase in intracellular Ca2+ influx by Fluo-4 NW Ca2+ dye based microfluorometric calcium flux assay
Measurement: EC50 = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 265.35, ALogP 2.5, HBA 3, HBD 1, PSA 55.4, QED 0.44
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2C2=CCC3(CC2)CC3)nc(N2CCCC2)n1
InChIKey: VDQMPHYWCMJXLO-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of human recombinant KIF18A (1 to 374) assessed as luminescence measured after 70 mins by ADP-Glo motor assay
Measurement: IC50 = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 511.65, ALogP 3.72, HBA 7, HBD 3, PSA 124.52, QED 0.49
Compound (SMILES): Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C#CCOC3CCN(C[C@H]4CC[C@H](n5cc(NC(=O)c6cnn7ccc(N8C[C@H]9C[C@@H]8CO9)nc67)c(C(F)F)n5)CC4)CC3)cc21
InChIKey: PDBGZAUECQHPCJ-RJMGVSLYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Binding affinity to GST-tagged/TEV-fused IRAK4 (1 to 460 residues) (unknown origin) extracted from baculovirus expression system incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 865.94, ALogP 3.99, HBA 15, HBD 2, PSA 175.15, QED 0.15
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@H](C)NC(=O)c4cccc(/C=C/C(=O)NO)c4)C(=C)[C@@H]3C[C@H]12
InChIKey: MTPNJUGVTHATMN-XVVVBQDPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 206.3 nM (pChEMBL 6.690000057220459)
Descriptors: MW 508.57, ALogP 3.1, HBA 7, HBD 3, PSA 131.03, QED 0.18
Compound (SMILES): Cc1ccc(CCCCn2ccc(=O)c(O)c2)cc1C
InChIKey: WANZULUUEIDVQJ-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of Wistar rat liver S-COMT using adrenaline as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by HPLC-ED method
Measurement: IC50 = 4764 nM (pChEMBL 5.320000171661377)
Descriptors: MW 271.36, ALogP 3.19, HBA 3, HBD 1, PSA 42.23, QED 0.85
Compound (SMILES): CN(C)CCN1C(=O)C2(CCOCC2)c2ccc(Nc3ccc(-c4cnc5cc(F)ccn45)c4c3C(=O)NC4)nc21
InChIKey: NLMQWECQMXELRC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal DYKDDDDK tagged human HPK1 (1 to 346 residues) expressed in Sf21 cells preincubated for 10 mins followed by fluorescein PKC addition and measured after 90 mins by plate reader assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 555.61, ALogP 3.48, HBA 8, HBD 2, PSA 104.1, QED 0.38
Compound (SMILES): O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1C2
InChIKey: NGHMQIBAQOOTIP-IDTSFGKNSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK (unknown origin) preincubated for 15 mins followed by [gamma-32P]ATP addition by scintillation counter analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.85, ALogP 3.92, HBA 4, HBD 2, PSA 79.29, QED 0.79
Compound (SMILES): O=C(Nc1ccnc(N2CCC(F)(F)CC2)c1)c1ccc(NS(=O)(=O)CCO)cc1C1=CCC2(CC1)CC2
InChIKey: CHLGISPRTAIOPP-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of human recombinant KIF18A (1 to 374) assessed as luminescence measured after 70 mins by ADP-Glo motor assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 546.64, ALogP 4.65, HBA 6, HBD 3, PSA 111.63, QED 0.44
Compound (SMILES): C[C@@H]1NC(=O)[C@H](C2CCC2)OC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)[C@@H]3CCCN(N3)C1=O)COCOC2
InChIKey: RGTSQUMZQRAVNI-DWMZJLLJSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to cyclophilin A (unknown origin) assessed as inhibition constant incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 605.69, ALogP 2.14, HBA 9, HBD 3, PSA 148.19, QED 0.42
Compound (SMILES): O=C(CN1C(=O)CSc2ccc(Cl)cc21)NC1(C(=O)O)CCCCC1
InChIKey: FFGKCXHDBIGKHA-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) assessed as cleavage of YTAFTIPSI
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 382.87, ALogP 2.68, HBA 4, HBD 2, PSA 86.71, QED 0.84
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3ccccc3Cl)cc2C(N)=O)c1
InChIKey: QBMHNAJRNLLZML-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant RIPK1 (1 to 327 residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using MBP as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 370.82, ALogP 4.77, HBA 4, HBD 3, PSA 80.04, QED 0.6
Compound (SMILES): COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCN(c2nc(CCCCC(=O)O)cc(Nc3cc(C)[nH]n3)n2)CC1
InChIKey: IKORQWSTSAQROI-FQEVSTJZSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to recombinant GST-tagged wild type human RET (658 to 1114 residues) extracted from insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 620.69, ALogP 3.63, HBA 11, HBD 4, PSA 176.07, QED 0.16
Compound (SMILES): CC1(C)COC(=O)[C@@H]2C[C@@H](C[C@@H](C#N)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@H]1NC(=O)C(F)(F)c1ccc(F)cc1)C4(C)C)C(=O)N2
InChIKey: ILAPRVMKCZOCOV-QSMDXMANSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KTSAVLQSGFRKM-(Edans) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based microplate reader assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 617.63, ALogP 1.37, HBA 7, HBD 3, PSA 157.7, QED 0.43
Compound (SMILES): O=C(Nc1ccc(F)c(N2CCC(F)(F)CC2)n1)c1ccc(NS(=O)(=O)CCO)cc1C1=CCC2(CC1)CC2
InChIKey: ICAOJQMWQLHKGV-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of human recombinant KIF18A (1 to 374) assessed as luminescence measured after 70 mins by ADP-Glo motor assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 564.63, ALogP 4.79, HBA 6, HBD 3, PSA 111.63, QED 0.43
Compound (SMILES): CN(Cc1ccc(Cl)cc1)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: MCHAXZDEYPNBGZ-UHFFFAOYSA-N
Target: S-phase kinase-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13309
Assay: Inhibition of SKP2 (unknown origin)
Measurement: IC50 = 6490 nM (pChEMBL 5.190000057220459)
Descriptors: MW 385.9, ALogP 6.1, HBA 3, HBD 0, PSA 29.02, QED 0.42
Compound (SMILES): Cc1ccc2[nH]cc(CCNC(=O)Oc3cccc([C@H](C)N(C)C)c3)c2c1
InChIKey: BTMINCBPYFAEBH-INIZCTEOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 54.73 nM (pChEMBL 7.260000228881836)
Descriptors: MW 365.48, ALogP 4.43, HBA 3, HBD 2, PSA 57.36, QED 0.68
Compound (SMILES): C[C@@]1(C(F)(F)F)CN(c2ccc([C@H]3C(F)(F)[C@]3(C)C(=O)NCCS(N)(=O)=O)cc2)c2cnc3cc(Cl)nn3c21
InChIKey: XJJQWLFHAGJBGY-UIFIKXQLSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of full length his-tagged MALT1 (1 to 824 residues) (unknown origin) expressed in Baculovirus infected in insect cells using tetrapeptide-LSR-AMC as fluorescent substrate preincubated for 50 mins followed by substrate addition and measured after 4 hrs by fluorescence based analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 592.98, ALogP 3.5, HBA 7, HBD 2, PSA 122.69, QED 0.42
Compound (SMILES): Cc1c(F)cc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C)c2-c2ccc(C#N)c(F)c2)cc1F
InChIKey: YQDAOJBVZYAXAO-IBGZPJMESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 475.52, ALogP 5.04, HBA 5, HBD 1, PSA 70.87, QED 0.45
Compound (SMILES): CC(C)C(=O)c1c2c(c(O)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: SHMFYCDOFAMMTB-KDURUIRLSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 632.79, ALogP 7.41, HBA 8, HBD 1, PSA 124.04, QED 0.27
Compound (SMILES): N#Cc1c(N=CNc2ccc(Cl)cc2)oc(-c2ccccc2)c1-c1ccccc1
InChIKey: IHYBNWZDUVAZNY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 397.87, ALogP 6.91, HBA 3, HBD 1, PSA 61.32, QED 0.29
Compound (SMILES): CCCCc1nc2c(N)nc3cc(O)c(O)cc3c2n1Cc1ccc(CN)cc1
InChIKey: YVZUPXJWVMSRSQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells harboring SEAP reporter gene by quanti-blue reagent based analysis
Measurement: EC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 391.48, ALogP 3.43, HBA 7, HBD 4, PSA 123.21, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2nc(C#Cc3c(F)cc4[nH]c(C)nc4c3F)c(C(N)=O)c2N)c1
InChIKey: GKKSEORWFYILJW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal 6-his tagged human wild type FGFR1 (458 to 765 residues) expressed in Escherichia coli BL21 cells using Tyr 04 peptide as substrate incubated for 1 hr by FRET based Z-lyte assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 475.46, ALogP 2.6, HBA 6, HBD 4, PSA 144.71, QED 0.26
Compound (SMILES): Cc1ccc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C(C)C)c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: UXGUJALWZMMZLG-DEOSSOPVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 481.62, ALogP 6.11, HBA 5, HBD 1, PSA 70.87, QED 0.37
Compound (SMILES): CN(C)CCN1CC2(CCOCC2)c2ccc(Nc3ccc(-c4cnc5cc(F)ccn45)c4c3C(=O)NC4)nc21
InChIKey: GUFLCZJBCCWYAZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal DYKDDDDK tagged human HPK1 (1 to 346 residues) expressed in Sf21 cells preincubated for 10 mins followed by fluorescein PKC addition and measured after 90 mins by plate reader assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 541.63, ALogP 3.95, HBA 8, HBD 2, PSA 87.03, QED 0.38
Compound (SMILES): O=C(Nc1ccc(OCCO)cc1C(=O)O)c1ccc(-c2cccc3ccccc23)o1
InChIKey: BLCOHKIUABOFQU-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 417.42, ALogP 4.42, HBA 5, HBD 3, PSA 109, QED 0.41
Compound (SMILES): CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCN2C(=O)CC(SC[C@H](NC(C)=O)C(=O)NCCOCCOCCOCCOCCC(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC3=CSC4C=CC=CC34)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C2=O)C(C)C)cc1)C(C)C
InChIKey: UTITTYBXMHFWPF-MDOIBVLWSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Displacement of 125 I- [Tyr4] from bombesin receptor 2 in human PC-3 cells assessed as inhibition by radioligand displacement assay
Measurement: IC50 = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 2970.64
Compound (SMILES): C=CC(=O)NCc1cc(Oc2ccc(F)cc2)c(F)cc1CNC(=O)c1cnc2ncc(F)cn12
InChIKey: APXMYPFHOHKSQU-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of TEAD1 in human SK-HEP1 cells assessed as inhibition of TEAD1 reporter activity by reporter assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 481.43, ALogP 3.67, HBA 6, HBD 2, PSA 97.62, QED 0.37
Compound (SMILES): Cc1ccc(-n2cc(C3(c4ccc5c(c4)OC(F)(F)O5)CC3)nn2)cc1-c1cccc(C(=O)O)c1
InChIKey: ZCBKMYHVTVYHFU-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of CFTR F508del mutant (unknown origin)
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 475.45, ALogP 5.34, HBA 6, HBD 1, PSA 86.47, QED 0.42
Compound (SMILES): O=C1CCC(c2cc3ccccc3[nH]2)C(=O)N1
InChIKey: OTQCSCYSDJXPEE-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of tracer by NanoBRET assay
Measurement: Kd = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 228.25, ALogP 1.69, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Oc2ccncc2)cc1)Nc1ccc(Br)c(C(F)(F)F)c1
InChIKey: AAXGWADMLAIQNP-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf-1 (unknown origin)
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 452.23, ALogP 6.3, HBA 3, HBD 2, PSA 63.25, QED 0.49
Compound (SMILES): CCOc1ccc(-c2cnc(NCc3cccc(OC)c3OC)n2CCOC)cc1
InChIKey: HFTPWLJICSBLNK-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR (unknown origin) by differential scanning fluorimetry analysis
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 411.5, ALogP 4.22, HBA 7, HBD 1, PSA 66.77, QED 0.51
Compound (SMILES): NCCCCCCCCCCCNC(=O)COc1cc(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@@](N)(CC(F)F)C3)cn2)ccc1F
InChIKey: KMCYCRXXYLEWMX-DIPNUNPCSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to CM5 chip-immobilizes NSD2 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 724.88, ALogP 5.58, HBA 11, HBD 4, PSA 176.12, QED 0.08
Compound (SMILES): N[C@H](C(=O)O)[C@H](CCCB(O)O)CN1CCCCC1
InChIKey: YFLUTPDCLKEPJG-MNOVXSKESA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human Arg1 extracted from Escherichia coli incubated for 30 mins by Ellman's method
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 272.15
Compound (SMILES): O=C(N[C@H](COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc(Br)c1)Cc1ccccc1)c1ccccc1
InChIKey: QCHMEYIXPNMSMK-YTMVLYRLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of CTSL (unknown origin)
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 621.55, ALogP 4.92, HBA 5, HBD 2, PSA 101.57, QED 0.22
Compound (SMILES): N#Cc1cccc(C(=O)Nc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1
InChIKey: LRPSTRPEQAKYBN-UHFFFAOYSA-N
Target: Cereblon/Casein kinase I alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P48729
Assay: Binding affinity to Halo-tagged CRBN (unknown origin)/HiBiT-tagged CK1alpha in HEK293 cells transfected with LgBiT expression vector assessed as ternary complex formation preincubated with MG132 for 30 mins followed by compound addition and measured after 2 hrs by NanoBRET assay
Measurement: EC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 388.38, ALogP 1.57, HBA 5, HBD 2, PSA 119.37, QED 0.77
Compound (SMILES): COc1c(-c2ccc(O)cc2)oc2cc3c(cc2c1=O)OCO3
InChIKey: COICBLNIHFVFLF-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of CTSL (unknown origin) using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition by spectrofluorometric method
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 312.28, ALogP 2.9, HBA 6, HBD 1, PSA 78.13, QED 0.78
Compound (SMILES): CCC1(CC)C(=O)N(c2ccc(CN(Cc3ccccc3)Cc3ccccc3)cc2)C1=O
InChIKey: ZNKTYSVUGXLUDG-UHFFFAOYSA-N
Target: Presenilin-associated rhomboid-like protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H300
Assay: Inhibition of PARL (unknown origin) using Ac-RRRAVFKLA-aminomethyl coumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by plate reader assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 426.56, ALogP 5.57, HBA 3, HBD 0, PSA 40.62, QED 0.33
Compound (SMILES): C=CCNc1nc2c3c(-c4ccccc4)c(-c4ccccc4)oc3ncn2n1
InChIKey: LZNOMRAXROEXJR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 367.41, ALogP 4.8, HBA 6, HBD 1, PSA 68.25, QED 0.45