lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1ccc(/N=C(\N)N2CCN(c3cnc(-c4cccc(Cl)c4Cl)c(N)n3)CC2)cc1
InChIKey: GOVWDEBWSXVTAK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric Inhibition of H2N-LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 1 hr followed by substrate addition and measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 3208 nM (pChEMBL 5.489999771118164)
Descriptors: MW 499.41, ALogP 3.16, HBA 6, HBD 3, PSA 125.76, QED 0.37
Compound (SMILES): C[C@@H](CC(=O)O)c1ccc(OCc2cc(F)c3c(-c4cc(F)c(CO)c(F)c4)nn(C4CCCC4)c3c2)cc1
InChIKey: VGOIQPSZWISUSF-KRWDZBQOSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at human CMKLR1 expressed in CHO-K1 cells co-expressing Galpha-16 assessed as change in intracellular calcium concentration incubated for 30 mins in presence of chemerin-9 by FLIPR calcium 5 assay
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 538.57, ALogP 6.89, HBA 5, HBD 2, PSA 84.58, QED 0.24
Compound (SMILES): COc1c(CCc2cn3c(n2)[C@H](O)[C@@H](O)[C@H](O)[C@H]3C(=O)O)cccc1Oc1ccccc1
InChIKey: ICXDIPPUZZRWLG-ZGXWSNOMSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant human HPSE1 using biotinylated heparan sulfate-Eu cryptate as substrate pre-incubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence based HTRF assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 440.45, ALogP 1.86, HBA 8, HBD 4, PSA 134.27, QED 0.44
Compound (SMILES): CCC(CC)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NN(C[C@@H]1CCNC1=O)C(=O)[C@H](F)Cl)C2(C)C
InChIKey: YUWMPPHAKQYXEO-UYLCUJDWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length recombinant SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) using FAM- KTSAVLQSGFRKMEK-TAMRA as substrate pre-incubated for 1 hr with compound followed by substrate addition measured after 30 mins by FRET analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 584.01, ALogP 1.48, HBA 5, HBD 3, PSA 127.92, QED 0.22
Compound (SMILES): CN([C@@H](Cc1cccc(NC(=N)N)c1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(N)=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: KFTDUCPXUKBFID-GMQQYTKMSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV-2 NS2B-NS3 protease by biochemical enzymatic assay
Measurement: IC50 = 13190 nM (pChEMBL 4.880000114440918)
Descriptors: MW 636.78, ALogP 1.18, HBA 7, HBD 7, PSA 226.59, QED 0.07
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c3ccccc3nn2Cc2ccc(C(F)(F)F)cc2)cc1
InChIKey: MLXNRQYLAVQFEJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 453.42, ALogP 4.73, HBA 4, HBD 2, PSA 84.22, QED 0.44
Compound (SMILES): COc1cc(C2C=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1O
InChIKey: XQIIKHHHBXHMHY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 560.61, ALogP 1.79, HBA 9, HBD 4, PSA 191.35, QED 0.32
Compound (SMILES): O=C(O)[C@@H]1CCCN1Cc1cnc2c(N3CCc4c(-c5ccccc5)cccc43)ncnc2c1
InChIKey: SNVMMQIXQWGHRK-DEOSSOPVSA-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) protein-protein interaction incubated for 105 mins by HTRF assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 451.53, ALogP 4.44, HBA 6, HBD 1, PSA 82.45, QED 0.48
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncn(-c4cccc(N(C)S(C)(=O)=O)c4)c3c2)cc1
InChIKey: IUOZHTCCWOQBDU-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 506.63, ALogP 3.77, HBA 6, HBD 2, PSA 99.57, QED 0.38
Compound (SMILES): N/C(=N\C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)NCCc1c[nH]c2ccccc12
InChIKey: VWFBCTIGCQXQBY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 658.62, ALogP 6.17, HBA 3, HBD 3, PSA 128.3, QED 0.14
Compound (SMILES): CCNCc1cc(Cl)c(OCc2cccc(-c3cccc4c(Oc5cc(OCc6cccc(C#N)c6)c(CNCC)cc5Cl)ncnc34)c2C)cc1OCc1cccc(C#N)c1
InChIKey: LVGKIXMUISPMBU-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 interaction (unknown origin) incubated for 60 min by HTRF assay
Measurement: IC50 = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 863.85, ALogP 11.4, HBA 10, HBD 2, PSA 134.34, QED 0.09
Compound (SMILES): CCOCCc1cccnc1-c1ccc(N(CC)CC)nc1
InChIKey: UGEQFFXQXISEGP-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc in human Daudi cells assessed as decrease in c-Myc protein expression level incubated for 24 hrs by HTRF assay
Measurement: EC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 299.42, ALogP 3.57, HBA 4, HBD 0, PSA 38.25, QED 0.7
Compound (SMILES): Cc1cccc(C(=O)NCCNc2cccc(NS(=O)(=O)c3cc(C(=O)N(C)C)c4ccc(C(=O)N(C)C)ccc3-4)c2)c1
InChIKey: YUTGVUKNBDJDDM-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHO cells assessed as reduction in orexin-A induced calcium level at 10 uM incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 601.73, ALogP 4.15, HBA 6, HBD 3, PSA 127.92, QED 0.23
Compound (SMILES): CCOCCc1c(-c2ccc(N(CC)CC)nc2)ncc2ccccc12
InChIKey: HXTCHWXGHDTCAL-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc in human Daudi cells assessed as decrease in c-Myc protein expression level incubated for 24 hrs by HTRF assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 349.48, ALogP 4.72, HBA 4, HBD 0, PSA 38.25, QED 0.55
Compound (SMILES): C#CC(=O)N1CCC(N2N=C(Nc3ccc(Oc4ccccc4)cc3)c3c[nH]c4ncnc2c34)CC1
InChIKey: FIIYNSBIZFRYAD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 140 mins in presence of ATP and [gamma-33p] ATP by hotspot assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 477.53, ALogP 3.97, HBA 7, HBD 2, PSA 98.74, QED 0.43
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)OCCN(S(=O)(=O)CCC(=O)O)C3)cc1C#N
InChIKey: JEBQHIDJYQKQNE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in human HEK293/Galpha15 cells assessed as Ca2+ activation measured for 2 hrs by FLIPR analysis
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 474.54, ALogP 2.92, HBA 7, HBD 1, PSA 126.16, QED 0.59
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C4CC4)c4c(cnn4CCN(C)C)c3)n2)c2ccccc21
InChIKey: MOIZYSCYKXQRLF-HPRDVNIFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 494.6, ALogP 4.64, HBA 8, HBD 2, PSA 92.9, QED 0.33
Compound (SMILES): NC(=O)c1cnc(Nc2ccc(CC(=O)O)cn2)cc1Nc1ccccc1Cl
InChIKey: XPTPMWBIGLQDFM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-fused JAK1 (866 to 1154 residues)(unknown origin) using FITC-Ahr-KKSRGDYMTMQIG-NH2 peptide as substrate incubated for 30 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 397.82, ALogP 3.34, HBA 6, HBD 4, PSA 130.23, QED 0.48
Compound (SMILES): CN1CCN(c2ccnc(C(=O)N3CCC[C@H](C(=O)Nc4ccccc4)C3)c2)CC1
InChIKey: PYMGKKMUFVLCQJ-SFHVURJKSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Displacement of Biotin-p53K381acK382me2 from N-terminal his6-tagged 53BP1 (1484 to 1603 residues) (unknown origin) expressed in Rosetta2 BL21 (DE3) pLysS competent cells by TR-FRET assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 407.52, ALogP 2.32, HBA 5, HBD 1, PSA 68.78, QED 0.84
Compound (SMILES): COc1ccc(Nc2nc(NCC3(N)CC3)nc3c2cnn3C)cc1
InChIKey: NYUKWZVNFPCSLI-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 339.4, ALogP 2.02, HBA 8, HBD 3, PSA 102.91, QED 0.63
Compound (SMILES): Cl.N[C@@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CC6)c5)cc24)CCCCC3)C1
InChIKey: DRFMFDMGSZBDTP-VEIFNGETSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length CDK2/CyclinA2 by ADP-Glo kinase assay
Measurement: IC50 = 6.46 nM (pChEMBL 8.1899995803833)
Descriptors: MW 441.58, ALogP 4.45, HBA 5, HBD 2, PSA 84.14, QED 0.58
Compound (SMILES): COc1cnc(Br)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OC2COC2)s1
InChIKey: OUQYRVDFBOVHGA-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 478.33, ALogP 3.1, HBA 9, HBD 1, PSA 108.35, QED 0.54
Compound (SMILES): CCCCCCCCCCCCCCN(CCCCc1ccccc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: LVQQBIIJPUYOIM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.89, ALogP 10.8, HBA 3, HBD 0, PSA 21.7, QED 0.1
Compound (SMILES): Cn1cc(CNc2cc(OC[C@H]3C[C@@H]3c3ccccn3)nc3cnccc23)cn1
InChIKey: HHYZRBFHLPPBBT-AEFFLSMTSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in human AD293 cells cytosolic fraction using cAMP as substrate by fluorescence polarization assay
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 386.46, ALogP 3.55, HBA 7, HBD 1, PSA 77.75, QED 0.52
Compound (SMILES): CN1CCN(c2cccc(C(=O)N3CCC[C@H](C(=O)Nc4cccc(-c5ccc(C(N)=O)cc5)c4)C3)c2)CC1
InChIKey: CBKRTDNLLFJYCH-SANMLTNESA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Displacement of Biotin-p53K381acK382me2 from N-terminal his6-tagged 53BP1 (1484 to 1603 residues) (unknown origin) expressed in Rosetta2 BL21 (DE3) pLysS competent cells by TR-FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 525.65, ALogP 3.7, HBA 5, HBD 2, PSA 98.98, QED 0.51
Compound (SMILES): Nc1c(C(=O)N/N=C/c2ccc(Cl)cc2)cnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: LEBHTDYMZAMEEI-ZVBGSRNCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as inhibition constant
Measurement: IC50 = 105.8 nM (pChEMBL 6.980000019073486)
Descriptors: MW 418.87, ALogP 1.52, HBA 7, HBD 3, PSA 145.46, QED 0.42
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(N2CCC(CCOCc3cccc(C(=O)NCCN4CCCC4)c3)CC2)s1
InChIKey: OTLMOAXIVAMKJU-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 576.77, ALogP 4.37, HBA 8, HBD 2, PSA 99.69, QED 0.29
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4)c(F)c3)c2cc1OC
InChIKey: GURDZIQKYVRRFG-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 451.43, ALogP 5.97, HBA 5, HBD 2, PSA 81.71, QED 0.38
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1
InChIKey: PENDNONREBJGCA-UHFFFAOYSA-N
Target: YAP1-TEAD4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P46937
Assay: Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells/FAM-labelled YAP1 (60 to 99 residues)(unknown origin) protein-protein interaction preincubated for 24 hrs at 4 degree C with TEAD4 followed by fluorescent labelled YAP1 addition by fluorescence polarization assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 346.84, ALogP 1.16, HBA 4, HBD 0, PSA 66.92, QED 0.75
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)Oc1ccc2ccccc2c1
InChIKey: IQBJNQGOSPKPNX-RNCFNFMXSA-N
Target: threonine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8IIA4
Assay: Inhibition of 6xHis-tag recombinant Plasmodium falciparum threonyl tRNA synthetase expressed in Escherichia using L-threonine and total tRNA by luminescence based assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 324.36, ALogP 0.29, HBA 6, HBD 3, PSA 118.72, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ncc(C(=O)NCc3cn(-c4cc(Br)ccn4)nn3)s2)cc1
InChIKey: RSVSWAQVEIMKQG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of ATP-induced receptor pore formation by propidium iodide dye uptake based fluorescence analysis
Measurement: IC50 = 166.5 nM (pChEMBL 6.78000020980835)
Descriptors: MW 519.41, ALogP 2.88, HBA 9, HBD 1, PSA 119.73, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(CCCCCCC[C@H]2N[C@H](CO)[C@@H](O)[C@@H]2O)cc1.Cl
InChIKey: QLEGSFHNZYMWHR-VGPSFVGCSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase assessed as reduction of p-nitrophenol release using p-nitrophenyl-glycoside as substrate by spectrophotometric analysis
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 363.54, ALogP 2.92, HBA 4, HBD 4, PSA 72.72, QED 0.51
Compound (SMILES): Cc1ccc([C@]2(C)NC(c3ccc4[nH]c(=O)n([C@H](C)C(C)(C)C)c4c3)=NC2=O)nc1
InChIKey: JBOSISZTZARMCZ-FATZIPQQSA-N
Target: N-acetyllactosaminide beta-1,3-N-acetylglucosaminyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY97
Assay: Inhibition of B3GNT2 (unknown origin) using N-acetyl-lactosamine and UDP-GlcNAc as substrate incubated for 1.5 to 2 hrs by UDP-Glo based analysis
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 405.5, ALogP 3.43, HBA 5, HBD 2, PSA 92.14, QED 0.7
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2cc(Cl)c(-c3ccc(CC(C)C)c(C#N)c3)c(Cl)c2)cc1
InChIKey: GGQPWRFCMJJGQW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at biotinylated APC-labeled RORgammat LBD (unknown origin) assessed as increase in recruitment of europium-labeled SRC1 coactivator peptide incubated for 1 hr by dual FRET assay
Measurement: EC50 = 51.2 nM (pChEMBL 7.289999961853027)
Descriptors: MW 529.49, ALogP 6.45, HBA 4, HBD 1, PSA 87.03, QED 0.36
Compound (SMILES): O=C(CNC12CC3CC(C1)CC(NC(=O)C14CC5CC(CC(C5)C1)C4)(C3)C2)N1Cc2ccc(F)cc2C1
InChIKey: KDCKDFTXMPMFMU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal human recombinant DPP9 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 505.68, ALogP 4.68, HBA 3, HBD 2, PSA 61.44, QED 0.61
Compound (SMILES): O=C1OC(Cn2c(-c3ccc4ccccc4c3)n[nH]c2=S)c2ccccc21
InChIKey: JDJGELMYVKDQNG-UHFFFAOYSA-N
Target: Beta-lactamase VIM-1 (SINGLE PROTEIN), Bacteria
UniProt: Q8GDC1
Assay: Binding affinity to VIM-1 (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition constant by measuring rate of substrate hydrolysis by UV-Vis spectrophotometric analysis
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 373.44, ALogP 4.67, HBA 5, HBD 1, PSA 59.91, QED 0.42
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCOCCOCCNC(=O)COc4c(Br)cc(/C=C5\C(=O)Nc6ccc(I)cc65)cc4Br)nc(C)c3c2C)cc1
InChIKey: IQYINDIYUUTHFG-DXJNIWACSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDEdelta (unknown origin) assessed as dissociation constant incubated for overnight by fluorescence polarization assay
Measurement: Kd = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 1031.54
Compound (SMILES): O[C@H]1[C@H](Cn2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)CC[C@H]1O
InChIKey: CNUAHKCIKMUMRM-LNSITVRQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) assessed as inhibition constant by TR-FRET based LanthaScreen competitive binding assay
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 499.74, ALogP 2.83, HBA 7, HBD 3, PSA 96.09, QED 0.37
Compound (SMILES): Cc1cnc(NC2CCOCC2)nc1-c1cnn(CCC#N)c1
InChIKey: HDHFSJKBCCIERR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 312.38, ALogP 2.15, HBA 7, HBD 1, PSA 88.65, QED 0.91
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N(C)C)c3c(-c4cccnc4C)c[nH]c3n1)CN(C)CC2
InChIKey: YSTFKKNHGPXEEM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using myelin basic protein and [gamma33P]ATP as substrate incubated for 40 mins in presence of Mg/ATP by radiometric scintillation counting analysis
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 598.73, ALogP 5.06, HBA 9, HBD 3, PSA 128.37, QED 0.22
Compound (SMILES): O=C(C1CCCCC1)n1[se]c2ccccc2c1=O
InChIKey: HGJXYNXDSAUTPR-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 308.24
Compound (SMILES): Cc1c(CF)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIKey: UTRVMZYPPGEUEN-INIZCTEOSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to his tagged BRDT bromodomain (unknown origin) assessed as dissociation constant by SPR method
Measurement: Kd = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 474.99, ALogP 5.69, HBA 7, HBD 0, PSA 69.37, QED 0.46
Compound (SMILES): C=CCn1cc(Cc2c(O)n(-c3c(Cl)cccc3Cl)c3ccccc23)c2ccccc21
InChIKey: DYEHWBBVFVZXBC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown orgin) using arachidonic acid as substrate incubated for 10 mins by colorimetric assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 447.37, ALogP 7.37, HBA 3, HBD 1, PSA 30.09, QED 0.28
Compound (SMILES): Cn1c(=O)c2c(ncn2C)n(CC#Cc2csc(N)n2)c1=O
InChIKey: UZZYBLMFLUSRKN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.35, ALogP -0.48, HBA 9, HBD 1, PSA 100.73, QED 0.61
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3cn(C)c(=O)c4[nH]ccc34)cc3c2ccn3C2CCCC2)c(=O)[nH]1
InChIKey: SUJIBUUZBLLTLI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) by radiometric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 509.61, ALogP 4.84, HBA 5, HBD 3, PSA 104.68, QED 0.32
Compound (SMILES): CC(=O)n1ccc2ccccc21
InChIKey: UUCUQJHYUPXDHN-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 159.19, ALogP 2.3, HBA 2, HBD 0, PSA 22, QED 0.58
Compound (SMILES): CC#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: TZVMGQJVXSRFNK-WBVHZDCISA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 > 104 nM (pChEMBL 6.982999801635742)
Descriptors: MW 451.45, ALogP 1.99, HBA 4, HBD 2, PSA 101.73, QED 0.62
Compound (SMILES): Cc1cc(Nc2ncc3cc(-c4ccccc4Br)c(=O)n(C[C@H]4CCCO4)c3n2)ccc1N1CCN(C)CC1
InChIKey: MMGYUMBPTKHMTO-HSZRJFAPSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 (117 to 389 residues) (unknown origin) expressed in Sf9 cells using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 589.54, ALogP 5.2, HBA 8, HBD 1, PSA 75.52, QED 0.33
Compound (SMILES): C=C1CN2CCC[C@@]2(COc2nc(N3CCN(C(=O)/C=C/c4cc(C5CCN(C)CC5)c(C)cn4)C[C@@H]3C)c3cc(Cl)c(-c4nc(N)cc(C)c4C(F)(F)F)c(F)c3n2)C1
InChIKey: HEDXDZNEGFLTGB-ZUSPRXTGSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of Biotinylated KRAS G13D mutant (unknown origin) incubated for 20 mins in presence of BODIPY-GDP by HTRF assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 848.39, ALogP 7.83, HBA 10, HBD 1, PSA 116.84, QED 0.11
Compound (SMILES): O=C(CC1CCCCC1)Nc1cc(-c2nc3ccccc3[nH]2)[nH]n1
InChIKey: KRIZZIPMKOJFKC-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 3.86, HBA 3, HBD 3, PSA 86.46, QED 0.68
Compound (SMILES): COc1nc(O[C@H]2CCc3c(-c4ccc5c(c4)OCCO5)cccc32)c(Br)cc1CNCCO
InChIKey: YVLKVSBALHSNKN-QFIPXVFZSA-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) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 527.42, ALogP 4.44, HBA 7, HBD 2, PSA 82.07, QED 0.42
Compound (SMILES): COc1ncc(-c2ccc3ncc(C(=O)NCCc4ccccc4)n3n2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: XBEIQVKAFNMDDT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase-Glo plus luminescent assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 564.57, ALogP 3.85, HBA 8, HBD 2, PSA 127.58, QED 0.28
Compound (SMILES): O=[N+]([O-])c1cc2c(cc1CO/C(=N\OC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F)OCO2
InChIKey: GQPYQODLOYFREY-WZSXIRARSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) incubated for 1 hrs in the presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 661.33, ALogP 4.34, HBA 10, HBD 3, PSA 144.91, QED 0.1
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4ccc(-c5nc6c(C(N)=O)cccc6[nH]5)c(C(F)(F)F)c4)n3)cc2nn1C
InChIKey: MXRUTZNINHIVTE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 571.57, ALogP 5.84, HBA 8, HBD 3, PSA 130.64, QED 0.23
Compound (SMILES): COc1ccc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)n[nH]2)cc1O
InChIKey: TYSHDKHDNKVKAZ-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 349.35, ALogP 2.92, HBA 5, HBD 4, PSA 115.92, QED 0.45
Compound (SMILES): Nc1nc2ccn(CCCOc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
InChIKey: LZZCXJUHJZQKEB-HNNXBMFYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Binding affinity to N-terminal 6His-tagged human GARFTase (808 to 1010 residues) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 17060 nM (pChEMBL 4.769999980926514)
Descriptors: MW 457.44, ALogP 0.82, HBA 8, HBD 5, PSA 189.63, QED 0.26
Compound (SMILES): OCCNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(Nc2cccc(C(F)(F)F)n2)n1
InChIKey: YLFHWJKASJGQOE-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 16 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 460.34, ALogP 3.59, HBA 9, HBD 4, PSA 120.77, QED 0.39
Compound (SMILES): CC(C1CCCCC1)n1c(-c2cc3c(cc2Br)OCO3)nc2cc(C(=O)Nc3ccc(C#N)cc3)ccc21
InChIKey: FJAOGFGHTPYADT-UHFFFAOYSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at PAR2 (unknown origin) expressed in human 1321N1 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 571.48, ALogP 7.46, HBA 6, HBD 1, PSA 89.17, QED 0.27
Compound (SMILES): COc1cn(C(C[C@@H]2CCCCO2)C(=O)NC23CCC(C(=O)O)(CC2)CC3)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIKey: BINAGLHHRFBQCD-KUKKDBARSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using Boc-Glu(OBzl)-Ala-Arg-AMC as substrate measured for 30 mins by fluorometric assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 568.07, ALogP 4.84, HBA 7, HBD 2, PSA 130.65, QED 0.47
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1c(Cl)cc(Cl)cc1Cl
InChIKey: ZICDJYQMVBENRG-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at CLuc-tagged human GPR27 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 455.75, ALogP 5.7, HBA 3, HBD 2, PSA 75.27, QED 0.52
Compound (SMILES): O=C(Nc1ncnc2[nH]c(-c3ccc(CO)cc3)cc12)c1ccccc1
InChIKey: AGFOIYRQIGWMST-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (530 to 910 residues) (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 344.37, ALogP 3.37, HBA 4, HBD 3, PSA 90.9, QED 0.53
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)N6CCC(C7CCN(c8cccc9c8C(=O)N(C8CCC(=O)NC8=O)C9=O)CC7)CC6)nc5)ncc34)nn2C2CCOCC2)C1
InChIKey: ITSNPCRTAAEVPC-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Induction of CBP degradation in human RS4-11 cells incubated for 4 hrs by Western blot assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 904.04, ALogP 5.59, HBA 12, HBD 1, PSA 180.24, QED 0.2
Compound (SMILES): O=C1NC(N[C@@H]2COCC[C@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: URXJBXVGNBGIJA-WNIKWDQDSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.4, ALogP 0.86, HBA 7, HBD 3, PSA 95.84, QED 0.7
Compound (SMILES): COc1cccc(-c2nc(Cc3cnn(C)c3)ccc2OC(F)F)c1
InChIKey: ZKUVQBHHHBWVGG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 345.35, ALogP 3.68, HBA 5, HBD 0, PSA 49.17, QED 0.68
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(C)nc2cc(C(N)=O)ccc21
InChIKey: YBPUSZUSCLCHSF-VOTSOKGWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 569.63, ALogP 2.93, HBA 10, HBD 3, PSA 177.97, QED 0.22
Compound (SMILES): CS(=O)(=O)c1sc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)C(F)(F)C2
InChIKey: FGCJEVWDLATQGD-LBPRGKRZSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha transcriptional activity in human 786-0 cells transfected with HRE-luc2P assessed as decrease in luminescence incubated for 48 hrs by luciferase reporter assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 389.38, ALogP 3.18, HBA 6, HBD 1, PSA 87.39, QED 0.87
Compound (SMILES): CCOc1cnc(-c2ccc(NC(CC)c3ccnc(NS(=O)(=O)C4CC4)n3)cc2)cn1
InChIKey: ICYWVGBIIMEKHI-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 454.56, ALogP 3.8, HBA 8, HBD 2, PSA 118.99, QED 0.47
Compound (SMILES): CCCCCCC(=O)Oc1cc2oc(C)c(-c3cccc(OC)c3)c(=O)c2cc1C
InChIKey: TZFIJAAWCKYUAP-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity against human FPR1 expressed in human HL-60 cells assessed as inhibition of fMLF-induced calcium mobilization preincubated for 10 mins followed by fMLF addition and measured every 5s for 240s by Fluo4AM dye based scanning fluorimetric analysis
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 408.49, ALogP 5.96, HBA 5, HBD 0, PSA 65.74, QED 0.26
Compound (SMILES): CN1C(=O)c2cccc3c2C1=Cc1cccnc1N3Cc1c(F)cccc1F
InChIKey: BAPONQPCXLRZQY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD1 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 1158 nM (pChEMBL 5.940000057220459)
Descriptors: MW 375.38, ALogP 4.6, HBA 3, HBD 0, PSA 36.44, QED 0.66
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N4CCNCC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: KDNZXPIBYGLZSF-QCUYGVNKSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 428.45, ALogP -1.53, HBA 11, HBD 4, PSA 156.58, QED 0.39
Compound (SMILES): CCC(C(=O)O)c1ccc(-c2ccc3cc(OC)ccc3c2)c(F)c1
InChIKey: CZPYLJAUUIDPCZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 338.38, ALogP 5.23, HBA 2, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): CNC(=O)NCCCN(C(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CCN(C)CC1
InChIKey: QQGBVSSFUYPMPW-UGCAPWQASA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 570.66, ALogP -0.72, HBA 12, HBD 5, PSA 188.92, QED 0.22
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1CN1CCN(c2nc3cc(C(=O)O)ccc3s2)CC1
InChIKey: WMDPCYJITUWNOD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GAL4-FXR-LBD expressed in HEK293T cells assessed as transcriptional activity measured after 16 to 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 531.47, ALogP 6.4, HBA 7, HBD 1, PSA 82.7, QED 0.31
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNc1ccc(Cc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)cc1)c1nnc(C)n1-2
InChIKey: MFAVXSAHTAKLRF-SFCXHYMASA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to Nano-Luc fused CRBN (unknown origin) expressed in live HEK293 cells incubated for 30 mins by NanoBRET target engagement assay
Measurement: IC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 803.39, ALogP 6.55, HBA 10, HBD 3, PSA 150.68, QED 0.1
Compound (SMILES): CNCCN(C)Cc1cncc(-c2ccc(NS(=O)(=O)C3CC3)cc2)c1
InChIKey: VMIKTYCHSCYQBD-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) by AlphaLISA assay in vitro assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 374.51, ALogP 2.3, HBA 5, HBD 2, PSA 74.33, QED 0.7
Compound (SMILES): O=C(NC1CCC(F)(F)CC1)c1ccnc(-n2ccnc2)n1
InChIKey: ZUQYEZOLYPCEGU-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 307.3, ALogP 1.97, HBA 5, HBD 1, PSA 72.7, QED 0.94
Compound (SMILES): COCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]3C[C@H]3c3ccncc3)cc2)cc1.Cl
InChIKey: CFYLDHFINHPZIY-BQLGTAJYSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA tagged GPR88 (unknown origin) expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by TR-FRET Assay
Measurement: EC50 = 6490 nM (pChEMBL 5.190000057220459)
Descriptors: MW 459.59, ALogP 4.39, HBA 5, HBD 1, PSA 77.68, QED 0.49
Compound (SMILES): CCN(CC)Cc1ccc(-c2ccc(=O)n(Cc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cc1
InChIKey: MEPQUFNCBJPEGP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using [Lys(Ac)9]-Histone H3(1-21)-GGK (Biotin) incubated for 30 mins by dual fluorescence assay
Measurement: IC50 = 229.5 nM (pChEMBL 6.639999866485596)
Descriptors: MW 481.6, ALogP 4.63, HBA 6, HBD 2, PSA 93.25, QED 0.34
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2cc(F)cc3cccnc23)cn1
InChIKey: DATRLTNBZWRBPI-UHFFFAOYSA-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 human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 424.52, ALogP 4.34, HBA 6, HBD 2, PSA 83.04, QED 0.5
Compound (SMILES): C=CCN(CCc1ccc(O)cc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: JQGACRKFGZFEGI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.52, ALogP 5.21, HBA 4, HBD 1, PSA 41.93, QED 0.45
Compound (SMILES): Cn1ncc2c(NC3CC(F)C3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: VQNKLBWLQSOGND-PIMMBPRGSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 355.42, ALogP 2.39, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): CCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCOCC4)c(F)c3)n2)s1
InChIKey: XYALCGFFOKSDTM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 558.64, ALogP 4.89, HBA 9, HBD 2, PSA 109.34, QED 0.31
Compound (SMILES): CCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3cc(C)c(N4CCC(N5CCN(C)CC5)CC4)cc3OC)n2)s1
InChIKey: JXCBRDPJRKVYGW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 680.88, ALogP 5.44, HBA 11, HBD 2, PSA 115.82, QED 0.22
Compound (SMILES): O=C(Nc1snnc1C(=O)Nc1ccn(-c2cccc(Cl)c2)n1)c1cccc(Cl)c1
InChIKey: VJKSTBVVJNRAQJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 36 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P275
Assay: Inhibition of human USP36 (81 to 461 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 459.32, ALogP 4.54, HBA 7, HBD 2, PSA 101.8, QED 0.46
Compound (SMILES): COc1ccc(CN(CCC2(C(C)C)CCOC(C)(C)C2)C(=O)c2cccs2)cc1
InChIKey: HBEZMXHVZRILIB-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulator activity at human C-terminal his 6 tagged NAMPT using NAM and PRPP as substrate by coupled enzymatic analysis
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 429.63, ALogP 6.02, HBA 4, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)N[C@@H]1C[C@H]1c1ccc(F)c(F)c1
InChIKey: RISVGWCFLKIQSW-KSFYIVLOSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 604.08, ALogP 4.18, HBA 7, HBD 6, PSA 140.3, QED 0.12
Compound (SMILES): COc1cc(C(=O)O)cc2sc(N3CCN(Cc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)C[C@@H]3C)nc12
InChIKey: FDWVUFBIHGGQCA-HNNXBMFYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GAL4-FXR-LBD expressed in HEK293T cells assessed as transcriptional activity measured after 16 to 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 575.52, ALogP 6.8, HBA 8, HBD 1, PSA 91.93, QED 0.26
Compound (SMILES): COc1cc(CN2CCCc3c(cc(Cn4ccn(C)c4=N)cc3-c3ccc(F)cc3C)C2=O)cc(OC)c1
InChIKey: FVAXSVKVQVTTEZ-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 6His-SUMO tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells incubated for 1 hr by TR-FRET assay
Measurement: Ki = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 528.63, ALogP 5.07, HBA 6, HBD 1, PSA 72.48, QED 0.36
Compound (SMILES): CCN(CC)C(=O)C1CCCN(C(=O)c2ccc(NC(=O)N[C@]34C[C@@H]5C[C@@](C)(C[C@@](C)(C5)C3)C4)c(F)c2)C1
InChIKey: FDTNULQTBRRSAI-YAXWYXABSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 526.7, ALogP 5.42, HBA 3, HBD 2, PSA 81.75, QED 0.52
Compound (SMILES): Cc1cc2c(cc1Cl)SC(/N=C(/N)Nc1cccc3ccccc13)=NS2(=O)=O
InChIKey: FGSBXMRADBYSRX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Binding affinity to DNA polymerase beta (unknown origin) by SPR analysis
Measurement: Kd = 20110 nM (pChEMBL 4.699999809265137)
Descriptors: MW 430.94, ALogP 4.38, HBA 4, HBD 2, PSA 96.91, QED 0.44
Compound (SMILES): CC(C)(C(=O)N1CCC[C@H]1C(=O)N[C@H](C#N)CC(N)=O)c1ccccc1
InChIKey: OVAXBXWEVZNQTA-GJZGRUSLSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 986 nM (pChEMBL 6.010000228881836)
Descriptors: MW 356.43, ALogP 0.84, HBA 4, HBD 2, PSA 116.29, QED 0.79
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCCc3cc(Cl)ccc32)[C@@H](O)[C@H]1O
InChIKey: MURBFVDKWOUNSQ-IPXJXJKCSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human U-87 MG cells incubated for 4 mins by western blot analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 402.84, ALogP 1.6, HBA 8, HBD 3, PSA 115.65, QED 0.6
Compound (SMILES): O=C(O)CCc1nc2ccccc2c(=O)n1CC(=O)NC1CC1
InChIKey: GYAKYTZNSALTRW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to N-terminal His-tagged HDAC6 UBD (1109 to 1213 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 10 mins using N-terminal FITC-labeled LRLRGG as substrate by fluorescence polarization assay
Measurement: Kd = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 315.33, ALogP 0.69, HBA 5, HBD 2, PSA 101.29, QED 0.82
Compound (SMILES): COc1ccc(-n2cc3c4c(c(C)cc(O)c4c2=O)C2=C(C3=O)[C@]34COC(=O)c5c(O)cc(C)c(c53)C(=O)[C@H]2[C@@H]4OC(C)=O)cc1
InChIKey: XAAZTFCZNHCUJU-CTUSVUMVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of wild type N-terminal 6 his tagged human PTP1B (1 to 400 residues) expressed in Escherichia coli (Rosetta, DE3) using p-NPP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by absorbance based analysis
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 619.58, ALogP 3.84, HBA 11, HBD 2, PSA 158.43, QED 0.32
Compound (SMILES): CO[C@@H]1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC(=O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)Oc4cccc5ccccc45)CC[C@H]3[C@H]12
InChIKey: HTLHYKYYFRDMRJ-DWMATCDLSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Positive allosteric modulator activity at human TGR5 expressed in HEK293T cells assessed as increase in cAMP accumulation incubated for 1 hr at 37 degC and further incubated for 1 hr at room temperature by glosensor cAMP accumulation assay
Measurement: EC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 546.75, ALogP 6.99, HBA 5, HBD 1, PSA 72.83, QED 0.31
Compound (SMILES): COc1ccc2c(-c3ccc(CNS(N)(=O)=O)cc3)n[nH]c(=O)c2c1
InChIKey: LYFSLLYSUSGDIB-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 using cGAMP as substrate assessed as inhibition of cGAMP hydrolysis preincubated for 5 to 10 mins followed by substrate addition and measured after 90 mins by AMP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 360.4, ALogP 0.89, HBA 5, HBD 3, PSA 127.17, QED 0.62
Compound (SMILES): Brc1ccc2nc3c4ccccc4ncc3n2c1
InChIKey: WTMYNHZMJZFRBX-UHFFFAOYSA-N
Target: DNA topoisomerase I (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BRC0
Assay: Inhibition of Leishmania donovani Top1 assessed as relaxation of supercoiled pBluescript SK(+) DNA measured by agarose gel electrophoresis analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.14, ALogP 3.8, HBA 3, HBD 0, PSA 30.19, QED 0.49
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)nc3)nc(NCC3(N)CCOCC3)nc21
InChIKey: MRHSTJSOJUEKST-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 422.42, ALogP 2.44, HBA 9, HBD 3, PSA 115.8, QED 0.57
Compound (SMILES): C[C@@H](c1ccc(C(=O)Nc2cc(F)c(F)cc2N)cc1)n1nc(-c2ccc(CN(C)C)cc2)ccc1=O
InChIKey: ZKXWEXKHTOJSPU-KRWDZBQOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using [Lys(Ac)9]-Histone H3(1-21)-GGK (Biotin) incubated for 30 mins by dual fluorescence assay
Measurement: IC50 = 99.4 nM (pChEMBL 7)
Descriptors: MW 503.55, ALogP 4.69, HBA 6, HBD 2, PSA 93.25, QED 0.36