lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc3nc(CC(=O)Nc4ncc(C(C)(C)C)s4)cn3n2)cc1F
InChIKey: MSUNKEUUXOOUQY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) using GSRTPMY-NH2 as substrate in presence of ATP by ADP-glo assay
Measurement: IC50 = 57.5 nM (pChEMBL 7.239999771118164)
Descriptors: MW 478.55, ALogP 4.6, HBA 7, HBD 2, PSA 101.28, QED 0.39
Compound (SMILES): COc1c(Br)c(C)c(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(OC)c1OC
InChIKey: ZJMWDBVKTWFQMA-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of TRAP1 (unknown origin) assessed as inhibition of 8-[methyl-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.1(5,9).0(2,17).0(4,15).0(23,27.)0(13,28)]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]octyl-triphenyl-phosphonium binding incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 662.67, ALogP 9.44, HBA 3, HBD 0, PSA 27.69, QED 0.08
Compound (SMILES): CCc1ccc2c(c1)CCC(CC)N2S(=O)(=O)c1ccc(OCC2CCOCC2)c(S(C)(=O)=O)c1
InChIKey: WRORWMFSYAZHGP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6-His-tagged/APC-labeled human RORgammat LBD extracted from Escherichia coli assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 3 hrs by TR-FRET analysis
Measurement: IC50 = 1855 nM (pChEMBL 5.730000019073486)
Descriptors: MW 521.7, ALogP 4.38, HBA 6, HBD 0, PSA 89.98, QED 0.51
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3ccc4cccnc4c3)n2)cc1
InChIKey: FGNOXNDKAZZXOH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 439.4, ALogP 4.94, HBA 6, HBD 2, PSA 89.03, QED 0.46
Compound (SMILES): N[C@H]1c2ccccc2CC12CCN(c1ncc(Sc3ccnc4c3OC[C@@H]3CCCN43)c3nccn13)CC2
InChIKey: NWANJITUAUHRTM-CPJSRVTESA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of H2N-LN(pY)IDLDLV-(dPEG80) LST(pY)-ASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 308.6 nM (pChEMBL 6.510000228881836)
Descriptors: MW 525.68, ALogP 4.48, HBA 9, HBD 1, PSA 84.81, QED 0.42
Compound (SMILES): Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](CF)c2ccccc2)ccc1NS(C)(=O)=O
InChIKey: HITOSCLDKBFVRO-MRXNPFEDSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor in serum starved human TWNT-4 cells assessed as nuclear translocation pre-incubated for 1 hr followed by LPA stimulation and measured after 30 min by MRTF-A assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 448.48, ALogP 2.82, HBA 8, HBD 2, PSA 128.1, QED 0.57
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)C)CC3)nc(N3CCCCCCCC3)nc2cc1O
InChIKey: UCSIBEQGBCHSGO-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 455.65, ALogP 4.81, HBA 7, HBD 1, PSA 64.96, QED 0.69
Compound (SMILES): CCCCNC(=S)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: ABSWVHONYIRXFB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of KDM4D (unknown origin) incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 392.48, ALogP 5.24, HBA 5, HBD 2, PSA 76.12, QED 0.34
Compound (SMILES): OC1(c2nc(-c3c(Cl)cccc3Cl)cs2)COC1
InChIKey: MHAIVDCRXSNTSY-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 302.18, ALogP 3.33, HBA 4, HBD 1, PSA 42.35, QED 0.92
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-c2cnn(C)c2)cc1)c1ccccc1Cl
InChIKey: YSADBXRMBYOBNA-UNOKIKLSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from full length human estrogen receptor alpha incubated for 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 468.98, ALogP 7.21, HBA 3, HBD 1, PSA 55.12, QED 0.23
Compound (SMILES): CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2ccc(Cc3nc4cc(C(F)(F)F)ccc4[nH]3)cc2)c1
InChIKey: OQULDBZASRVSRQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-beta induced PGE2 release preincubated for 15 mins followed by PGH2 addition and measured after 15 min by RP-HPLC analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 542.99, ALogP 6.74, HBA 3, HBD 3, PSA 86.88, QED 0.25
Compound (SMILES): CC1CCC2(CC1)CC(=O)c1ccc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)cc1O2
InChIKey: IPNWSXJIJNHCGY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 516.62, ALogP 5.09, HBA 8, HBD 1, PSA 83.48, QED 0.51
Compound (SMILES): Oc1ccc(/C=C/c2cc(O)cc(O)c2Cl)cc1
InChIKey: OXOKGQHFKLZHSB-DAFODLJHSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin) preincubated for 5 mins followed by substrate addition and measured immediately by fluorescence plate reader analysis
Measurement: IC50 = 61600 nM (pChEMBL 4.210000038146973)
Descriptors: MW 262.69, ALogP 3.63, HBA 3, HBD 3, PSA 60.69, QED 0.72
Compound (SMILES): NC1=CC(=O)c2ccc(-c3ccc(C(F)(F)F)nc3)nc2C1=O
InChIKey: CMUUUKIYUKNZBQ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TGase 2 (unknown origin) activity assessed as incorporation of BAPA into fibrinogen array measured after 30 mins based high-throughput on-chip TGase2 activity assay
Measurement: IC50 = 49860 nM (pChEMBL 4.300000190734863)
Descriptors: MW 319.24, ALogP 2.38, HBA 5, HBD 1, PSA 85.94, QED 0.87
Compound (SMILES): COC[C@@H]1C[C@H]1C#CC#Cc1ccc(C(=O)N[C@H](C(=O)NO)C(C)(C)N)cc1
InChIKey: XWOGEIRADGCGFY-FGTMMUONSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 383.45, ALogP 0.67, HBA 5, HBD 4, PSA 113.68, QED 0.33
Compound (SMILES): CCOC(=O)C1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OC4(CCN(C(C)=O)CC4)CC5=O)n3)nc2)CC1
InChIKey: WYFFCGDLRDKWDF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 602.67, ALogP 4.55, HBA 10, HBD 1, PSA 126.85, QED 0.4
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: DTOYLEVFLUCSCU-VNWMIXKRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-TSAVLWSGFRICMK-Edans as substrate preincubated for 10 mins by microplate reader analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 1677.91
Compound (SMILES): O=C(O)c1cnn(-c2ncccc2Br)c1
InChIKey: WHIZONOOMLJYTO-UHFFFAOYSA-N
Target: DNA oxidative demethylase ALKBH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NS38
Assay: Inhibition of ALKBH2 (56 to 261 residues)(unknown origin) extracted from Escherichia coli BL21 (DE3) using 5'-GAAGACCT(1meA)GGCGTCC-3'/5'- CTGGGACGCCTAGGTCTTCACTG-3' as substrate incubated for 30 mins by FP assay
Measurement: IC50 = 75300 nM (pChEMBL 4.119999885559082)
Descriptors: MW 268.07, ALogP 1.73, HBA 4, HBD 1, PSA 68.01, QED 0.9
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N(C)Cc4ccccc4)cc3OC)n2)c2ccccc21
InChIKey: UJDRGBSWDWYHKY-HPRDVNIFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using Glu/Tyr as substrate incubated for 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.62, ALogP 6.15, HBA 7, HBD 2, PSA 84.31, QED 0.23
Compound (SMILES): Cc1cc2ccc(CC[C@H]3C[C@@H](n4ccc5c(N6CCNCC6)ncnc54)[C@H](O)[C@@H]3O)cc2nc1N
InChIKey: COGKHZRGGCGSEV-QVGHQYEOSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using histone H4/SAM as substrate incubated for 150 mins by AlphaLISA assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 487.61, ALogP 2.2, HBA 9, HBD 4, PSA 125.35, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4nc(-c5ccc(C(=O)Nc6ccccc6C#N)cc5)[nH]c4c3)cc2)CC1
InChIKey: OOGBFDSQCAKRGL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full-length recombinant human PAK4 (1 to 591 residues) expressed in baculovirus expression system by ADP-Glo Max assay
Measurement: IC50 = 50.59 nM (pChEMBL 7.300000190734863)
Descriptors: MW 512.62, ALogP 5.77, HBA 5, HBD 2, PSA 88.05, QED 0.31
Compound (SMILES): COCC(C)NS(=O)(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1
InChIKey: WDYUYBZHBTUSFH-UHFFFAOYSA-N
Target: Far upstream element-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92945
Assay: Binding affinity to recombinant full-length KSRP (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 38350 nM (pChEMBL 4.420000076293945)
Descriptors: MW 392.26, ALogP 1.85, HBA 6, HBD 1, PSA 90.29, QED 0.81
Compound (SMILES): CCCCCNc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIKey: HMCPYYVXVGDLFI-UHFFFAOYSA-N
Target: Phenazine biosynthesis protein PhzB 2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q02L47
Assay: Inhibition of PhzB in Pseudomonas aeruginosa PA14 assessed as reduction in pyocyanin production by absorbance based analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 431.56, ALogP 6.81, HBA 5, HBD 3, PSA 69.56, QED 0.21
Compound (SMILES): NC(=O)c1nn(-c2ccnc(N[C@H]3CCN(C(=O)C4CC4)C3)n2)cc1/C=C/c1cccc(Br)c1
InChIKey: GSWBTYJHZPHVGC-PXPVJAHISA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counter analysis
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 522.41, ALogP 3.12, HBA 7, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): COc1cc(C)c2cc(C(=O)NS(=O)(=O)c3ccccc3OC)oc2c1
InChIKey: WEQJUNTYHIHRGL-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of his-tagged human recombinant KAT6A (194 to 810 residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 40 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 375.4, ALogP 2.88, HBA 6, HBD 1, PSA 94.84, QED 0.74
Compound (SMILES): O=c1[nH]ccc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc(C4CCOCC4)c(CN4CC[C@H](F)C4)n3)c12
InChIKey: FHMXXBCVBMXMSE-NRFANRHFSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal DYKDDDDK recombinant human HPK1 (1 to 346 residues) expressed in Sf21 insect cells preincubated for 10 min followed by fluorescein PKC and ATP addition and measured after 90 min by Envision2104 Multilabel Reader analysis
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 556.62, ALogP 5.56, HBA 7, HBD 2, PSA 87.55, QED 0.28
Compound (SMILES): O=C(NCCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CCC(=O)N2C1)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1c(O)cccc1F
InChIKey: LRJZCUFFNIOBCO-OBDYRVMHSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins by ALIS assay
Measurement: IC50 = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 597.69, ALogP 5.23, HBA 5, HBD 4, PSA 127.42, QED 0.19
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)c3ccc(F)cc3Br)cc2)c2ccc3ccccc3c2N1
InChIKey: DZIZODSCLKKCMF-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 554.4, ALogP 5.55, HBA 4, HBD 2, PSA 95.58, QED 0.32
Compound (SMILES): C/C(=N\OCc1cn(-c2ccc(I)cc2)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: ZGKHQKZROBUUSF-DHRITJCHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 578.4, ALogP 2.35, HBA 10, HBD 1, PSA 143.17, QED 0.2
Compound (SMILES): COc1cncc(-c2cn(Cc3ccc(N4CCC[C@@H](NCC5CCC5)C4)cc3)nn2)c1
InChIKey: NVHIOLBBDDPPSN-JOCHJYFZSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 432.57, ALogP 3.76, HBA 7, HBD 1, PSA 68.1, QED 0.58
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccc(F)cc3S(C)(=O)=O)c3c(C#N)c[nH]c3n1)CN(C)CC2
InChIKey: SLVPRPKAYHFIDA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using MBP as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 50.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 521.58, ALogP 3.86, HBA 9, HBD 3, PSA 136.03, QED 0.35
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(ncnc5c3)N(C)C(=O)N4)CC2)c(C)n1
InChIKey: OWLHEYVVMJVTMF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) measured after 2 hrs by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 446.52, ALogP 2, HBA 7, HBD 2, PSA 106.59, QED 0.63
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2[nH]c(C)c(Cl)c2Cl)c(OC2CCN(C)CC2)c1
InChIKey: BXDBZJMKHPIMLZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminal His6-tagged human HSP90alpha (1 to 241 residues) expressed in Escherichia coli BL21(DE3) cells by fluorescence thermal shift assay
Measurement: Kd = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 440.33, ALogP 4.14, HBA 5, HBD 2, PSA 83.66, QED 0.68
Compound (SMILES): CN(c1ccc(-c2nnn[nH]2)cc1)c1nc(-c2ccc(C(F)(F)F)cc2)cs1
InChIKey: AHNAXLJCNMRRQE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells using ubiquitin rhodamine 110 as substrate incubated for 30 mins by fluorescence based SynergyH1 plate reader analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 402.41, ALogP 4.78, HBA 6, HBD 1, PSA 70.59, QED 0.53
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: MWUSVJFHYGRQET-RZFJZAQRSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 497.61, ALogP 4.67, HBA 6, HBD 2, PSA 83.92, QED 0.46
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCNC(=O)c1cnco1)C(N)=O
InChIKey: WDHXKNUSFRXJHD-ZILKHDDDSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Binding affinity to ENL YEATS domain (unknown origin) assessed as dissociation constant
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1047.16
Compound (SMILES): Cn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4ccc([C@@H](N5CCN(CCO)CC5)C(F)(F)F)cc4)cc3)c2)cn1
InChIKey: IYAFHTAESBHUML-XFCANUNOSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MerTk cytoplasmic domain (528 to end residues) expressed in baculovirus expression system using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 677.77, ALogP 4.81, HBA 9, HBD 3, PSA 121.77, QED 0.21
Compound (SMILES): Oc1ccc(-c2c(O)c(O)c(-c3ccc(O)cc3)c3scnc23)cc1
InChIKey: HXPOKMQWGHQAIA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate pre-incubated with compound followed by substrate addition measured after 20 mins
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 351.38, ALogP 4.45, HBA 6, HBD 4, PSA 93.81, QED 0.4
Compound (SMILES): CN1CCc2ccc(-c3ccnc4[nH]ccc34)cc2CC1=O
InChIKey: DWAMTFIIKGSMGJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 assessed as inhibition constant in presence of ATP at Km concentration
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 291.35, ALogP 2.79, HBA 2, HBD 1, PSA 48.99, QED 0.75
Compound (SMILES): CCc1ccccc1N(C)c1cc2c(ncn2C)c(NC)n1
InChIKey: ANVVLUDYKCJOJV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866 to 1154 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 295.39, ALogP 3.34, HBA 5, HBD 1, PSA 45.98, QED 0.8
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)c(C#N)c2)ncc1-c1cncnc1
InChIKey: KFERYPAFTYQXSP-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation in cDNA preincubated with compound for 1 hr in presence of biotin-labeled dNTPs by ELISA
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 607.7, ALogP 4.58, HBA 11, HBD 1, PSA 161.02, QED 0.28
Compound (SMILES): Cc1ccc2nc(Cl)c(C3CC(c4ccc[nH]4)=NN3C(=O)CCC(=O)O)cc2c1
InChIKey: RKWZEOPQOBXIBB-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in CHO cells assessed as inhibition of UDP sodium salt-induced Ca2+ level by FLIPR calcium 6 assay
Measurement: IC50 = 66.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 410.86, ALogP 4.07, HBA 4, HBD 2, PSA 98.65, QED 0.62
Compound (SMILES): Cc1c(-c2nc(Nc3ccc4c(c3)N(C(C)C)[C@H](C)C(=O)N4C)ncc2F)c(C2CC2)nn1C
InChIKey: VZPHFOWXBRZJMX-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 463.56, ALogP 4.53, HBA 7, HBD 1, PSA 79.18, QED 0.6
Compound (SMILES): CC#CCn1cc(N(c2nc(C(N)=O)c(-c3cc(C(=O)N4CCCCC4)c[nH]3)s2)C2CC2)cn1
InChIKey: OSCWCWHJBMPEFL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) by TR-FRET assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 477.59, ALogP 3.38, HBA 7, HBD 2, PSA 113.14, QED 0.51
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)Cc2ccccc2)cc1
InChIKey: OFOIKXHIFUJTLX-QKZQKSPISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.53, ALogP 3.17, HBA 4, HBD 2, PSA 84.5, QED 0.43
Compound (SMILES): C[C@](O)(CN1CC2CCC(C1)N2c1ccc(C#N)cc1)C(=O)Nc1cnc(C#N)c(Cl)c1
InChIKey: LSQNWCMLYSXMSM-XWEVFREBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type Androgen receptor in human LNCaP cells in presence of R1881
Measurement: IC50 = 233.2 nM (pChEMBL 6.630000114440918)
Descriptors: MW 450.93, ALogP 2.52, HBA 7, HBD 2, PSA 116.28, QED 0.72
Compound (SMILES): O=[N+]([O-])c1ccc(NC(=S)NCc2ccccc2)cc1
InChIKey: MSUCRWIDBACISW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 287.34, ALogP 3.08, HBA 3, HBD 2, PSA 67.2, QED 0.51
Compound (SMILES): CCn1cc(C2CC2)c2c([C@H](O)c3cnc(C(F)(F)F)c(Cl)c3)n(C)nc2c1=O
InChIKey: NCIAXFGIKWJISN-MRXNPFEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 426.83, ALogP 3.78, HBA 6, HBD 1, PSA 72.94, QED 0.69
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N(C)C)c3c(C#N)c[nH]c3n1)CN(C)CC2
InChIKey: JKAQRTMHEOOCEC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using MBP as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 532.63, ALogP 3.56, HBA 9, HBD 3, PSA 139.27, QED 0.33
Compound (SMILES): COc1ncc2cc(C)cc(-c3nc4cc(F)c(OC)cc4s3)c2n1
InChIKey: ZRDUVOFIFDTTQI-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 30.18 nM (pChEMBL 7.519999980926514)
Descriptors: MW 355.39, ALogP 4.37, HBA 6, HBD 0, PSA 57.13, QED 0.55
Compound (SMILES): CC(O)C#Cc1ccc2[nH]nc(-c3ccnc(N)n3)c2c1
InChIKey: VCVCPRPIINAWEV-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 279.3, ALogP 1.33, HBA 5, HBD 3, PSA 100.71, QED 0.58
Compound (SMILES): Nc1c(C(=O)Nc2ccc(Cl)cc2)c(-c2c[nH]c3ccccc23)nn1-c1ccccc1
InChIKey: FLRAIQZLLZOWCQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 14910 nM (pChEMBL 4.829999923706055)
Descriptors: MW 427.9, ALogP 5.51, HBA 4, HBD 3, PSA 88.73, QED 0.35
Compound (SMILES): COc1ccc2c(Nc3ccc(CP(=O)(O)O)cc3)ccnc2n1
InChIKey: SYLYIEHIBKYNML-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ECD-His-tagged human recombinant ENPP1 using 2',3'-cGAMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and incubated in R1 reaction buffer for 1 hr and treated in R2 reaction buffer for 1 hr measured at pH 7.5 by luminescence based analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 345.3, ALogP 3.06, HBA 5, HBD 3, PSA 104.57, QED 0.61
Compound (SMILES): O=C(O)c1csc(-c2c(Cl)cccc2Cl)n1
InChIKey: YYHBRWFGFYTFHR-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 274.13, ALogP 3.82, HBA 3, HBD 1, PSA 50.19, QED 0.91
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(C(=O)NCc3cn(-c4cc(NC5CC(F)(F)C5)ccn4)nn3)cs2)cc1
InChIKey: AXUQPBASSXNNOE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity against human P2X7 receptor expressed in ATP-stimulated HEK293 cells assessed as influx of PI by fluorescence dye uptake assay relative to control
Measurement: IC50 = 63.4 nM (pChEMBL 7.199999809265137)
Descriptors: MW 545.6, ALogP 3.33, HBA 10, HBD 2, PSA 131.76, QED 0.34
Compound (SMILES): CCc1cccnc1-c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIKey: YWFHJIZDRBGURF-LRBNCQHVSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human AXL measured after 150 mins by ATP-competitive HTRF based biochemical assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 541.7, ALogP 6.64, HBA 5, HBD 1, PSA 66.93, QED 0.25
Compound (SMILES): O=C(c1cccnc1Oc1cc(Cl)ccc1Cl)N1CCCc2cc(F)ccc21
InChIKey: FKEUIIHQCYQLEN-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 (unknown origin) by TR-FRET assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 417.27, ALogP 5.91, HBA 3, HBD 0, PSA 42.43, QED 0.53
Compound (SMILES): COc1cc2c(N3CCCCCC3)nc(N3CCCCCCCC3)nc2cc1OCCCN1CCCCC1
InChIKey: RQRJAWQBHXAQBC-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 523.77, ALogP 6.43, HBA 7, HBD 0, PSA 53.96, QED 0.37
Compound (SMILES): Clc1cnc2[nH]c(C3CCNCC3)cc2c1-c1cnn(CC2CC2)c1
InChIKey: YUFBUGUHCWVGCY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 = 88.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 355.87, ALogP 3.96, HBA 4, HBD 2, PSA 58.53, QED 0.74
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cc1
InChIKey: VCRDEJKEELBKKT-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 566.43, ALogP 5.42, HBA 5, HBD 2, PSA 104.81, QED 0.31
Compound (SMILES): COc1ccc2c(c1)S/C(=C\c1cccc(C(=O)Nc3ccccc3N)c1)C2=O
InChIKey: KESSFLYCICWEGB-MTJSOVHGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr under dark condition by fluorogenic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.48, ALogP 4.86, HBA 5, HBD 2, PSA 81.42, QED 0.48
Compound (SMILES): O=C(Nc1nc(C(=O)O)cs1)c1ccccc1
InChIKey: SJAQWRGQJLGZDL-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]NCS-382 binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 248.26, ALogP 2.09, HBA 4, HBD 2, PSA 79.29, QED 0.87
Compound (SMILES): O=c1[nH]ncc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc(C4CCOCC4)c(CN4CC[C@H](F)C4)n3)c12
InChIKey: OKMLADOGWNBXBU-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal DYKDDDDK recombinant human HPK1 (1 to 346 residues) expressed in Sf21 insect cells preincubated for 10 min followed by fluorescein PKC and ATP addition and measured after 90 min by Envision2104 Multilabel Reader analysis
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 557.61, ALogP 4.95, HBA 8, HBD 2, PSA 100.44, QED 0.3
Compound (SMILES): CN(CCO)c1ccc(CN(CC2CC2)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)nc1
InChIKey: PVIKBMQYKSOHOR-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin as substrate by RapidFire assay
Measurement: IC50 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 494.62, ALogP 3.36, HBA 6, HBD 2, PSA 102.84, QED 0.42
Compound (SMILES): Cl.Cl.O=C(NCc1ccc(OCC(O)CN2CCC(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1)N(Cc1ccc(F)cc1)C1CCNCC1
InChIKey: RGVQECPMOKIJOL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5HTR2A (unknown origin) assessed as inhibition of 5-HTR2A
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 726.34, ALogP 6.72, HBA 6, HBD 3, PSA 89.96, QED 0.16
Compound (SMILES): COCCn1cc(-c2cc(-c3cnn(C(F)F)c3)cc([C@@H](C)NC(=O)c3cc(OCCN(C)C)ccc3C)c2)cn1
InChIKey: CMJRJYFESNUQSC-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease using Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by by FRET based enzymatic assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 566.65, ALogP 5.19, HBA 8, HBD 1, PSA 86.44, QED 0.24
Compound (SMILES): O=C(O)c1cc2c(nc(CN3CCC(Oc4nccc(Cc5ccc(Cl)cc5)n4)CC3)n2C[C@@H]2CCO2)s1
InChIKey: SINPIHKSEJCQOI-NRFANRHFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 395.6 nM (pChEMBL 6.400000095367432)
Descriptors: MW 554.07, ALogP 4.66, HBA 9, HBD 1, PSA 102.6, QED 0.32
Compound (SMILES): CN1CCC(Oc2cc(/C=C/C(=O)O)ccc2Cc2ccccc2)CC1
InChIKey: UAOKWWLZOJPZRM-CSKARUKUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-mepyramine from human histamine H1 receptor expressed in HEK293T cells assessed as inhibition constant incubated for 4 hrs by competitive binding assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 351.45, ALogP 3.85, HBA 3, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C2CCCC2)cc1
InChIKey: DEOXAMYRXMDDIF-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by fluorescence based microtiter plate reader analysis
Measurement: IC50 = 5.16 nM (pChEMBL 8.289999961853027)
Descriptors: MW 482.58, ALogP 4.68, HBA 4, HBD 2, PSA 91.4, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)C2(N)CC2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: GHDNVUNNIQRIPL-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 387.48, ALogP 4.07, HBA 3, HBD 3, PSA 84.22, QED 0.62
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)c1cccc(-c2ccc(CN3CCOCC3)cc2)c1
InChIKey: AWTROSOOJBGPHT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 = 223.4 nM (pChEMBL 6.650000095367432)
Descriptors: MW 422.53, ALogP 5.59, HBA 3, HBD 1, PSA 41.57, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4nc(-c5ccc(C(=O)Nc6ccccc6Cl)cc5)[nH]c4c3)cc2)CC1
InChIKey: XKLULYOKSPUGTA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full-length recombinant human PAK4 (1 to 591 residues) expressed in baculovirus expression system by ADP-Glo Max assay
Measurement: IC50 = 26.36 nM (pChEMBL 7.579999923706055)
Descriptors: MW 522.05, ALogP 6.55, HBA 4, HBD 2, PSA 64.26, QED 0.27
Compound (SMILES): CNc1nc(Nc2ccc(N3CCOCC3)cc2)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIKey: LHHRWQSZVGBCHK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in Insect cell using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 459.51, ALogP 2.15, HBA 10, HBD 3, PSA 136.11, QED 0.4
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: MLQRQCRDQROLOW-CSKARUKUSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 540.6, ALogP 2.64, HBA 6, HBD 2, PSA 111.29, QED 0.33
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCCN(C)C)cc1)n2CCN1CCN(CC(=O)NCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: XBHZASAQFVANKZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by FRET assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 915.11, ALogP 4.45, HBA 14, HBD 3, PSA 187.48, QED 0.07
Compound (SMILES): CCc1cc(C#N)cc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)OC)n1
InChIKey: OADUWENFMBACLP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866 to 1154 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 382.4, ALogP 3.49, HBA 7, HBD 1, PSA 96.07, QED 0.74
Compound (SMILES): CC1=CC(=O)[C@](C)(O)C(=O)/C1=C\Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: MWEFHCNPTDFYSH-CNEDASOKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.83, ALogP 4.28, HBA 5, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2N[C@@H](C)c2cccc(C)c2)n1
InChIKey: NWNDGMMJTSETJX-AWEZNQCLSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 337.43, ALogP 3.31, HBA 5, HBD 2, PSA 75.6, QED 0.75
Compound (SMILES): Cc1cccc(CC(OCc2n[nH]c3cc(-n4nnc5c(F)cc(Br)cc54)ccc23)(C(=O)O)C(=O)O)c1
InChIKey: NZWWGLFLDVZNBM-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human recombinant CD73 by malachite green phosphate assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 568.36, ALogP 4.17, HBA 7, HBD 3, PSA 143.22, QED 0.24
Compound (SMILES): C/C(=N\NC(N)=S)c1cc2ccc(C)cc2oc1=O
InChIKey: RIPHUKOTUQYFFU-OVCLIPMQSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi CRZ using Z-Phe-Arg-aminomethylcoumarin as substrate preincubated for 10 mins followed by substrate addition by fluorimetry
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 275.33, ALogP 1.66, HBA 4, HBD 2, PSA 80.62, QED 0.38
Compound (SMILES): O=C(c1ccccn1)N1CCC(C(=O)N2N=CCC2c2cccc(F)c2)CC1
InChIKey: KKSIJZXGFJMUCD-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to recombinant RIPK1 (unknown origin) extracted from Escherichia coli BL21 assessed as dissociation constant incubated for 1 hrs by kinase binding assay
Measurement: Kd = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 380.42, ALogP 3.03, HBA 4, HBD 0, PSA 65.87, QED 0.82
Compound (SMILES): CN1C(=O)C(NC(=O)c2cnc(NC(=O)Cc3ccccc3C(F)(F)F)[nH]2)N=C(c2ccccc2)c2ccccc21
InChIKey: GMENBQFFEYKJFQ-UHFFFAOYSA-N
Target: Annexin A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12429
Assay: Binding affinity to CM5 chip-immobilized C-terminal 6xHis-tagged recombinant human ANXA3 extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 560.54, ALogP 4.18, HBA 5, HBD 3, PSA 119.55, QED 0.33
Compound (SMILES): O=C(Nc1ccncc1)c1csc(-c2ccc(OC(F)F)c(OCC3CC3)c2)n1
InChIKey: NXKGCOCKSFNNTJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant full-length PDE4D2 (unknown origin) using FAM-cAMP as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by plate reader assay
Measurement: IC50 = 77.18 nM (pChEMBL 7.110000133514404)
Descriptors: MW 417.44, ALogP 4.85, HBA 6, HBD 1, PSA 73.34, QED 0.57
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)c1cnc2ncccn12
InChIKey: DNQIGPSKPGVUPE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human PKM2 using pyruvate as substrate measured for 20 mins in presence of beta-NADH by LDH-coupled assay
Measurement: IC50 = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 470.37, ALogP 1.74, HBA 8, HBD 0, PSA 87.88, QED 0.53
Compound (SMILES): COc1cn(Cc2cn(-c3ccc(Cl)nc3C)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIKey: XGRCTKXPDCAYGH-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using Boc-Glu(OBzl)-Ala-Arg-AMC assessed as AMC release preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate fluorescence reader analysis
Measurement: IC50 = 1019 nM (pChEMBL 5.989999771118164)
Descriptors: MW 543.8, ALogP 4.4, HBA 10, HBD 0, PSA 105.54, QED 0.29
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(O)cc2)nnn1C)c1ccccc1Cl
InChIKey: LQXQJCQIORBFGY-LLVKDONJSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor in serum starved human TWNT-4 cells assessed as nuclear translocation pre-incubated for 1 hr followed by LPA stimulation and measured after 30 min by MRTF-A assay
Measurement: EC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 372.81, ALogP 4.15, HBA 6, HBD 2, PSA 89.27, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCCC(=O)OC)CCC(=O)N12
InChIKey: VHVUWGZUQSTFKO-FKRCVWNDSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Agonist activity at Staphylococcus aureus ClpP extracted from Escherichia coli BL21 (DE3) cells using alpha-casein as substrate assessed as substrate hydrolysis preincubated for 15 mins followed by substrate addition and measured after 2 hrs by SDS-PAGE analysis
Measurement: EC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 494.59, ALogP 2.73, HBA 5, HBD 1, PSA 99.26, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)NC1CCN(C(=O)c2cnn3c(C(F)F)cc(-c4ccc(Cl)cc4)nc23)CC1
InChIKey: DVTADAKFKUVXRM-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 in LPS-stimulated HEK-Blue hTLR4 cells assessed as reduction in SEAP activity incubated for 24 hrs by microplate reader assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 505.95, ALogP 5.12, HBA 6, HBD 1, PSA 88.83, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(-c4cn(CC(=O)NCCCCCC(=O)NO)nn4)cc3)n2)cc1
InChIKey: NTXYJHJHDBHIIJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 593.67, ALogP 2.7, HBA 11, HBD 5, PSA 193.12, QED 0.08
Compound (SMILES): c1cc2c(cc1-c1cnc3[nH]nc(-c4ccc5c(c4)OCCO5)c3c1)CCC(N1C3COCC1C3)CC2
InChIKey: ZZEAGWSIOVCZTH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human AXL measured after 150 mins by ATP-competitive HTRF based biochemical assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 494.6, ALogP 4.78, HBA 6, HBD 1, PSA 72.5, QED 0.41
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(=O)(=O)c2ccc(N3CCN(CCO)CC3)c([N+](=O)[O-])c2)c2ccc(Cl)cc12
InChIKey: SXCWDNIUBNEWQY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 591.04, ALogP 2.32, HBA 11, HBD 2, PSA 155.45, QED 0.17
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(-c2c(-c3ccc(F)cc3)ncn2C2CCOC2)o1
InChIKey: TZMCWEXCNHTWOP-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQI as substrate incubated for 40 mins in presence of Mg/ATP mix by scintillation counting analysis
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 435.43, ALogP 5.3, HBA 5, HBD 1, PSA 69.29, QED 0.46
Compound (SMILES): O=C1Nc2c(cccc2-c2ccc3[nH]ncc3c2)/C1=C/c1ccnc2ccccc12
InChIKey: LBUXHDJVHFSNNN-BKUYFWCQSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 = 189.6 nM (pChEMBL 6.71999979019165)
Descriptors: MW 388.43, ALogP 5.27, HBA 3, HBD 2, PSA 70.67, QED 0.4
Compound (SMILES): O=C(O)C(Cc1cccc(F)c1)(OCc1n[nH]c2cc(-n3nnc4c(F)cc(Br)cc43)ccc12)C(=O)O
InChIKey: KSPFJOJZUCVNTJ-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human recombinant CD73 by malachite green phosphate assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 572.32, ALogP 4, HBA 7, HBD 3, PSA 143.22, QED 0.24
Compound (SMILES): Cc1ccc(CNC(=O)c2c(C)nn(-c3ccc(F)cc3)c2-n2ccnc2)cc1C
InChIKey: FDNOZFISJXUASY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of 6His-tagged human Aurora kinase A incubated for 30 mins in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 247.3 nM (pChEMBL 6.610000133514404)
Descriptors: MW 403.46, ALogP 4.05, HBA 5, HBD 1, PSA 64.74, QED 0.55
Compound (SMILES): Cc1ccnc(Nc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)n1
InChIKey: KISIPJMRBGSBQR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Binding affinity to PTPN2 (unknown origin) assessed as inhibition constant
Measurement: Ki >= 100 nM (pChEMBL 7)
Descriptors: MW 353.34, ALogP 0.55, HBA 7, HBD 3, PSA 124.52, QED 0.74
Compound (SMILES): C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(N)cccc4F)c(Cl)cc23)CC1
InChIKey: SUKRAIOYDGDPBD-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His-tagged GDP-loaded KRAS G12C mutant (unknown origin) assessed as SOS1-mediated guanine nucleotide exchange preincubated with compound for 1 hrs followed by Flag-tagged SOS1 ExD and GTP addition and measured after 4 hrs by TR-FRET assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 586.07, ALogP 4.96, HBA 8, HBD 1, PSA 121.14, QED 0.26
Compound (SMILES): Oc1ccc(-c2cnc3cc(Br)ccc3n2)cc1
InChIKey: METSVRBXUHYLBS-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 using DCPIP and EPR as substrate measured over 1 min in presence of FAD by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.14, ALogP 3.76, HBA 3, HBD 1, PSA 46.01, QED 0.74
Compound (SMILES): COc1ccnc(S(=N)(=O)/C=C/c2ccccc2C(F)(F)F)c1
InChIKey: HLFDLQPMHCSZGE-VQHVLOKHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 342.34, ALogP 4.19, HBA 4, HBD 1, PSA 63.04, QED 0.91