lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(Nc2nc(CNCc3cccnc3)cc3c(-c4ccccc4)n[nH]c23)cc(OC)c1OC
InChIKey: KETNTKCUALKWED-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at wild type A3R (unknown origin) expressed in Flp-In-CHO cells assessed as inhibition of NECA reduced forskolin stimulated cAMP accumulation incubated for 30 mins
Measurement: IC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 496.57, ALogP 5.08, HBA 8, HBD 3, PSA 106.21, QED 0.25
Compound (SMILES): CN1CCC(N(Cc2ccc(F)cn2)C(=O)NCc2ccc(OCCCC(F)(F)F)cc2)CC1
InChIKey: MZXDTNDATCLJJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) expressed in CHO-K1 cells assessed as reduction in intracellular Ca2+ mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 3.78 nM (pChEMBL 8.420000076293945)
Descriptors: MW 482.52, ALogP 4.75, HBA 4, HBD 1, PSA 57.7, QED 0.41
Compound (SMILES): C[C@H]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cnnc(OCCN(C)C)c4)c4ccccc43)cn12
InChIKey: JUBULNBXYJRKTJ-LGXAAPQCSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length GST-tagged p38alpha expressed in Escherichia coli preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 707.88, ALogP 6.1, HBA 12, HBD 2, PSA 139.86, QED 0.18
Compound (SMILES): O=C1NC[C@@H](c2ccccn2)[C@@H](O)c2cc(Cl)c(Cl)cc21
InChIKey: INMXVPIDJYQHLS-HZMBPMFUSA-N
Target: Protein mono-ADP-ribosyltransferase PARP16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Y8
Assay: Inhibition of PARP16 (unknown origin) using IRE-1 as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 323.18, ALogP 2.95, HBA 3, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): CCC(O)(CC)c1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: UURQNWXEVMJFBX-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of human GST tagged PIKFYVE (1493 to end residues) expressed in baculovirus-infected Sf9 cells using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 336.44, ALogP 3.7, HBA 4, HBD 3, PSA 87.82, QED 0.68
Compound (SMILES): COc1ccc(/C=C/CN(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: LOOCGSYGSDRJFA-BOIOWYNFSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 = 20450 nM (pChEMBL 4.690000057220459)
Descriptors: MW 513.56, ALogP -0.15, HBA 12, HBD 5, PSA 195.1, QED 0.23
Compound (SMILES): CCc1ccccc1C1C(=O)N(C)c2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2N1C
InChIKey: VRCNNYPLFDGVCU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant full length N-terminal GST -tagged human MST1 expressed in baculovirus infected Sf9 insect cells using KKSRGDYMTMQIG as substrate incubated for 1 hr in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 452.54, ALogP 2.58, HBA 7, HBD 2, PSA 121.52, QED 0.61
Compound (SMILES): CN1CC=C(c2c(O)cc(O)c3c2CC(c2ccccc2Cl)OC3=O)CC1
InChIKey: SYSXPHJCGMCGOY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 385.85, ALogP 3.92, HBA 5, HBD 2, PSA 70, QED 0.77
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3ccccc3)c(N)n2)CC1
InChIKey: GLNIMWWORHHZSV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild-type human SHP2 (1 to 535 residues) using DiFMUP and 2p-IRS1 peptide as substrates preincubated for 1 hr and followed by substrate addition and measured by microplate reader method
Measurement: IC50 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 315.45, ALogP 2.53, HBA 6, HBD 2, PSA 81.06, QED 0.91
Compound (SMILES): O=C(C[C@H](CCN1CCCCC1)NC(=O)c1cc(-c2cscn2)n(C2CCCC2)n1)NC1CCC1
InChIKey: GLZZEZKDAOOULC-FQEVSTJZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells co-expressing Galphaq16 assessed as stimulation of Ca2+ mobilization measured at 1 sec interval for 90 sec by fluorescent Calcium 5-dye based FLIPR-calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.7, ALogP 4.15, HBA 7, HBD 2, PSA 92.15, QED 0.51
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4Cl)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: VQTNVISLBLAEJQ-SGNKCFNYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of full length N-terminal nanoLuc-tagged human SIK3 expressed in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 513.39, ALogP 3.57, HBA 9, HBD 2, PSA 117.18, QED 0.42
Compound (SMILES): C[C@H](N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@@H](CO)C5CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O)C(F)(F)F
InChIKey: AWROBCBHWLXJPJ-GTNSWQLSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 581.58, ALogP 1.76, HBA 9, HBD 4, PSA 172.02, QED 0.31
Compound (SMILES): Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCCC[C@H](NC(=O)CCNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc3ccccc3)NC(=O)CCN3CCC(Oc4ccccc4Cc4ccccc4)CC3)C(N)=O)=[N+]1[B-]2(F)F
InChIKey: ONHVKLIYWSZJJZ-VYUUOWPSSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 1101.12
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1[C@@H](C)c1ccc(F)cc1
InChIKey: JHWYKCLGMJMUPA-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residue) using ULight-4EBP1 peptide as substrate incubated for 30 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 87.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 421.48, ALogP 6.18, HBA 4, HBD 1, PSA 59.39, QED 0.37
Compound (SMILES): Cc1cc(CN)cc(C)c1-c1ncn(C)c1-c1ccc(C#N)c(C(F)(F)F)c1
InChIKey: JLBPNLXFYAARQM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to N-terminal His6/Sumo-tagged NSD2 PWWP1 domain (211 to 350 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using ATKAARKSAPATGGV-Lys (me)2-KPHRYRPG polypeptide as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 15410 nM (pChEMBL 4.809999942779541)
Descriptors: MW 384.41, ALogP 4.72, HBA 4, HBD 1, PSA 67.63, QED 0.71
Compound (SMILES): COc1cc(Cn2ccc3ccc(C4=CNC(=O)C5NC=CC45)cc32)cc(OC)c1
InChIKey: GWUOOUGYYRIFMA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged full length recombinant BRD4 (unknown origin) (21 to 153 residues) using SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 401.47, ALogP 3.28, HBA 5, HBD 2, PSA 64.52, QED 0.69
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)c(C#N)c2)C(=O)C2CCCCC2)c1F
InChIKey: QNXVRIZQJHVFCA-XDJHFCHBSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in CHO-K1 cells coexpressed with beta-galactosidase incubated for 3 to 16 hrs by PathHunter chemiluminescence based assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 539.65, ALogP 6.73, HBA 5, HBD 0, PSA 73.64, QED 0.23
Compound (SMILES): Nc1ncc(-c2ccccc2F)nc1C(=O)Nc1cnccc1N1CCC(C(=O)O)CC1
InChIKey: SOIFPQVYIKJCFI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 436.45, ALogP 2.81, HBA 7, HBD 3, PSA 134.33, QED 0.56
Compound (SMILES): CC(=O)N1N=C(c2ccc(C)cc2)CC1c1ccc(-c2ccccc2)cc1
InChIKey: JVNBOQLTIAVWEN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 354.45, ALogP 5.36, HBA 2, HBD 0, PSA 32.67, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(N/N=C/C=C/c3ccccc3)nc(Nc3ccccc3)n2)cc1
InChIKey: NYNICPYINLZJRU-LGFPMUJSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1179 nM (pChEMBL 5.929999828338623)
Descriptors: MW 486.56, ALogP 4.12, HBA 9, HBD 4, PSA 147.28, QED 0.2
Compound (SMILES): CCCCCCCCCCCCCCCCCc1ccc(C(=O)/C=C/C(=O)O)cc1
InChIKey: CUMTWVNPWBBDBY-GHVJWSGMSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of recombinant ATG4B (unknown origin) expressed in Escherichia coli BL21(DE3) pLysS cells using LC3-GST as substrate incubated for 3 hrs by coomassie brilliant blue staining based assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 414.63, ALogP 7.92, HBA 2, HBD 1, PSA 54.37, QED 0.14
Compound (SMILES): CCN(CC)CCOCCOCCOc1cccc(C(=O)Nc2sc3c(c2C(=O)N/N=C/c2ccc(Cl)c(C(F)(F)F)c2)CCC(C)(C)C3)c1
InChIKey: NQVSGLKVJCCGCR-WSBIKYRQSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b expressed in KJMGER8 cells assessed as reduction in H2[33P]O4 uptake incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 737.29, ALogP 7.71, HBA 8, HBD 2, PSA 101.49, QED 0.08
Compound (SMILES): CCOc1cc(-c2cnn(C)c2-c2sc3ccccc3c2C#N)cc2c(CN)n[nH]c(=O)c12
InChIKey: QITQEGZWQYEIGT-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in MTAP knockout human HCT-116 cells assessed as inhibition of PRMT5-mediated SDMA modification level incubated for 96 hrs by In-cell Western analysis
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 456.53, ALogP 3.93, HBA 8, HBD 2, PSA 122.61, QED 0.41
Compound (SMILES): COc1cc(-c2cccc(C#N)c2)ccc1Oc1c(C(F)(F)F)ccn(Cc2n[nH]c(=O)n2C)c1=O
InChIKey: HYPZLWTXGIFNOO-UHFFFAOYSA-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
Measurement: IC50 = 28630 nM (pChEMBL 4.539999961853027)
Descriptors: MW 497.43, ALogP 3.68, HBA 8, HBD 1, PSA 114.93, QED 0.43
Compound (SMILES): CC[C@H](Nc1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3C(F)(F)F)nc1-2)C(N)=O
InChIKey: AFIWRMSGZOGOIP-JSGCOSHPSA-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 PIP2:3PS as substrate in presence of ATP measured after 120 mins by ADP-Glo assay
Measurement: Ki = 0.157 nM (pChEMBL 9.800000190734863)
Descriptors: MW 439.39, ALogP 2.51, HBA 7, HBD 2, PSA 111.71, QED 0.74
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2-c2ccccc2)c1
InChIKey: QMKNNEGMFCGQTO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 489.53, ALogP 7.77, HBA 6, HBD 2, PSA 62.73, QED 0.26
Compound (SMILES): COc1ccccc1OCCNc1nc(N)nc(NCCc2c[nH]c3ccccc23)n1
InChIKey: XNPKKTJJUINFAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 3177 nM (pChEMBL 5.5)
Descriptors: MW 419.49, ALogP 3.09, HBA 8, HBD 4, PSA 123, QED 0.29
Compound (SMILES): COc1cc(OCc2ccnc(N3CCOCC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: WLOBWWBBWDMGKK-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 induced intracellular calcium mobilization pretreated with compound for 30 mins followed by agonist addition for 30 mins by FLIPR method
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 494.53, ALogP 3.43, HBA 12, HBD 0, PSA 109.27, QED 0.33
Compound (SMILES): COc1cc(F)ccc1-c1cnc2sc(N3CCC(C)(N)CC3)nn12
InChIKey: KUQLTAUECPDOLQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human Haspin kinase domain using histone H3 biotin peptide as substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 90 mins by luminescence based analysis
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 361.45, ALogP 2.92, HBA 7, HBD 1, PSA 68.68, QED 0.78
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCSc1nnc(-c2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2)o1
InChIKey: MAORJRSXHFCAQC-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease using Bz-Nle-Lys-Arg-Arg-AMC as substrate measured after 30 mins by spectrofluorometer analysis
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 602.62, ALogP 5.72, HBA 8, HBD 1, PSA 122.47, QED 0.14
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC[C@H]2CNCCO2)cc1
InChIKey: LFDYWICZRSKHJY-DMTNHVFBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-lle-Val-Gln-Lys (DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 549.69, ALogP 2.03, HBA 8, HBD 3, PSA 126.43, QED 0.35
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(Cc1nc3c(C(N)=O)cccc3[nH]1)C(=O)N2C
InChIKey: JHEWPSFLMCUPRO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using biotinylated NAD+ as substrate by microplate reader method
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 506.57, ALogP 5.1, HBA 5, HBD 2, PSA 121.35, QED 0.34
Compound (SMILES): c1ccc(-c2nnc(Cc3c[nH]c4cnccc34)nc2-c2ccc(CN3CCOCC3)cc2)cc1
InChIKey: OXHRBPHHIVYZHX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 462.56, ALogP 4.5, HBA 6, HBD 1, PSA 79.82, QED 0.4
Compound (SMILES): Nc1nccc(-c2sc(C3CCCN3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIKey: YFTCMSQTEOCRBN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal His-tagged human recombinant B-Raf V600E mutant (448 to 723 residues) expressed in Escherichia coli BL21 (DE3) by Lanthascreen assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 532.57, ALogP 4.49, HBA 8, HBD 3, PSA 122.89, QED 0.33
Compound (SMILES): COc1cc2ncnc(N3CCN(Cc4nc5ccccc5[nH]4)CC3)c2cc1OC
InChIKey: PQGJOBKTUTTWKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DAPT from human 5-HT1A receptor expressed in CHO-K1 cells membrane by scintillation counter analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 404.47, ALogP 2.85, HBA 7, HBD 1, PSA 79.4, QED 0.55
Compound (SMILES): O=C(NO)c1ccc(CN(C2CC2)S(=O)(=O)c2c(F)c(F)c(Cl)c(F)c2F)cc1
InChIKey: BQGMZZFRDVBPCD-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full length human HDAC3 expressed in insect Sf9 cells by EMSA analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.81, ALogP 3.37, HBA 4, HBD 2, PSA 86.71, QED 0.23
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: HYLUVZXSCQBFOJ-AZGAKELHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 541.63, ALogP 3.35, HBA 7, HBD 3, PSA 150.08, QED 0.24
Compound (SMILES): Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1C(=O)OCCO
InChIKey: OMLOEOCGCFXFSG-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Binding affinity to human recombinant TRBP by SPR assay
Measurement: Kd = 1502 nM (pChEMBL 5.820000171661377)
Descriptors: MW 323.35, ALogP 3.47, HBA 5, HBD 1, PSA 72.56, QED 0.73
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC2CCCCC2)NC1=O
InChIKey: MMQOPFZYDZWBIH-XPWOFPJCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using EDANS-RESGIFLETSKR-DABCYL as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 2.32 nM (pChEMBL 8.630000114440918)
Descriptors: MW 1275.71
Compound (SMILES): CCn1c(CO)nn(-c2nc(OC3CCOC3)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O
InChIKey: YWSJLGZGYOJINH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His fused human DHODH expressed in Escherichia coli using DHO as substrate by DCIP absorbance based colorimetry assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 495.87, ALogP 2.29, HBA 9, HBD 2, PSA 120.5, QED 0.52
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc3c(c(-c4ccc(N5CCNCC5)cc4)c2)OC(C)(C)C3)c(=O)[nH]1
InChIKey: ZIIBOHIVIFEGAI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Biological Assay: EZH2 Histone Methyl Transferase Assay: The effectiveness of compounds of the present invention as inhibitors of histone methyl transferases can be readily tested by assays known to those skilled in the art. For example, in vitro histone methyl transferase assays may be conducted with a relevant purified histone methyl transferase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of EZH2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 350 nM of histone peptide substrate (ATKAAR-K(Me2)-SAPATGGVKKPHRYRPG-GK(Biotin), 500 nM S-[methyl-3H]adenosyl-L-methionine (55-85 Ci/mmol), 50 mM Tris-HCl (pH 9.0), 50 mM NaCl, 1 mM dithiothreitol, Tween-20 at 0.01% and fatty-acid free bovine serum albumin at 0.01%, and recombinant EZH2-641F complex (EZH2 Y641F/EED/SUZ12/RbAp48/AEBP2) at 5 nM (>98% purity, BPS Bioscience) or 15 nM (50% purity, in-house). Reaction mixtures were incubated at room temperature for 3 hours, and the reactions were terminated by 0.005% poly-L-lysine solution in 20 mM Tris-HCl (pH 7.5) and 150 mM NaCl. Reaction products were captured by binding to strepavidin-conjugated imaging beads. Incorporation of radioactive methyl group into the histone peptide substrate was determined in Leadseeker (GE Healthcare) by means of scintillation proximity assay.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 486.62, ALogP 3.71, HBA 5, HBD 3, PSA 86.46, QED 0.51
Compound (SMILES): Cc1ccc(-n2nc(C(=O)O)c(C(=O)O)c2-c2ccccc2)cc1C
InChIKey: LJEDZTZEINIBSU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 336.35, ALogP 3.55, HBA 4, HBD 2, PSA 92.42, QED 0.76
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)c1cn(C)cn1)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: GSGXSONGNSUYSL-DEOSSOPVSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TG2 (unknown origin) using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate and measured by colorimetric assay
Measurement: Ki = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 530.63, ALogP 2.13, HBA 6, HBD 2, PSA 116.64, QED 0.31
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1CCCCCn1c(=O)c(-c2cc(C(=N)N)ccc2O)nc2ccccc21
InChIKey: MJOCBYOXSDKPPM-KDURUIRLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Thrombin (unknown origin)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 461.61, ALogP 4.49, HBA 6, HBD 3, PSA 108.23, QED 0.26
Compound (SMILES): Cc1nnc(SC(=O)c2cccc3[nH]ccc23)s1
InChIKey: KNDLPUFRZOTZBI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 275.36, ALogP 3.26, HBA 5, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): O=C(CCCCCCC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1)NO
InChIKey: VYQDOPQZKLHMPQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using tert-butyl (S)-(6-acetamido- 1-((4-methyl-2-oxo-2H-chromen-7-yl)amino)-1-oxohexan-2-yl) carbamate (Boc-Lys(acetyl)-AMC) as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 405.4, ALogP 3.98, HBA 6, HBD 3, PSA 100.55, QED 0.33
Compound (SMILES): O=C(Nc1nccs1)C(c1ncn2c1CCC2)N1Cc2c(cc(C#Cc3ccc(CN4CCC(CO)CC4)cc3)cc2C(F)(F)F)C1=O
InChIKey: PPUARJAODGRSLP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 674.75, ALogP 5.24, HBA 8, HBD 2, PSA 103.59, QED 0.26
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H]1C[C@H](n2cc(-c3cncc(C(=O)N4CCOCC4)c3)nn2)CN1
InChIKey: HVFUJLVTNVRIEV-PXNSSMCTSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 60.06 nM (pChEMBL 7.21999979019165)
Descriptors: MW 549.94, ALogP 3.03, HBA 8, HBD 2, PSA 114.27, QED 0.5
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccco1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: WQSOJMQUQKMKRZ-SQOUVECCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP fused SARS-CoV2 main protease transfected in HEK293T/17 cells incubated for 72 hrs by fluorescence based flow cytometry analysis
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 526.59, ALogP 1.47, HBA 7, HBD 4, PSA 155.84, QED 0.29
Compound (SMILES): O=C(Cc1cccc(OC(F)(F)F)c1)Nc1cc(Oc2cc3nc(NC(=O)C4CC4F)sc3cc2F)ccc1F
InChIKey: RYKIXZZYWGJXLL-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to recombinant human wild type partial length RIPK1 (M1 to K305 residues) expressed in bacterial expression system by KINOMEscan TM assay
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 581.49, ALogP 6.74, HBA 6, HBD 2, PSA 89.55, QED 0.23
Compound (SMILES): CN1CCC(n2cc(Nc3nc(NC4(C)CC4)c4c(=O)n(C(F)F)ccc4n3)cn2)CC1
InChIKey: VLBKXXINBKRPTA-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant IRAK4 assessed as unphosphorylated KKARFSRFAGSSPSQSSMVAR peptide substrate measured after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 444.49, ALogP 3.36, HBA 9, HBD 2, PSA 92.9, QED 0.6
Compound (SMILES): O=C(CCCc1cn(S(=O)(=O)c2ccc(F)cc2)c2ccccc12)NCCCn1ccnc1
InChIKey: NQDQMVYNAJOIME-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Activation of human recombinant IDE using ATTO 655-Cys-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-trp as substrate incubated for 10 mins followed by substrate addition and measured after 20 mins by fluorescence spectrophotometer analysis
Measurement: EC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 468.55, ALogP 3.74, HBA 6, HBD 1, PSA 85.99, QED 0.36
Compound (SMILES): O=C(N1CCCCC1)C1(c2ccc(Cl)cc2)CC1
InChIKey: GGAHPALPMLZWKR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin)
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 263.77, ALogP 3.38, HBA 1, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): C=CC(=O)N(C)C1CCN(c2cncnc2-c2ccc(CNC(=O)c3cn(C(C)(C)C)nn3)c(C)c2)C1
InChIKey: DDWKZODYYGZDJG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using fluorescein-labeled polyGAT peptide as substrate incubated for 75 min in presence of ATP by time resolved fluorescence method
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 502.62, ALogP 2.95, HBA 8, HBD 1, PSA 109.14, QED 0.49
Compound (SMILES): C[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccc(F)c(C#N)c1)C(=O)N(C)C[C@H](F)C3
InChIKey: OYXAJFWHWOWREF-YPMHNXCESA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 414.42, ALogP 2.3, HBA 5, HBD 1, PSA 94.26, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NN(CCC(N)=O)C(=O)CCl
InChIKey: SEDQMDCLDZNPIX-HNNXBMFYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli BL21 DE3 using FAM-KTSAVLQSGFRKMEK-TAMRA fluorogenic peptide as substrate preincubated for 1 hr followed by substrate addition measured after 30 mins by FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 426.9, ALogP 1.3, HBA 5, HBD 3, PSA 130.83, QED 0.38
Compound (SMILES): Cc1cc(C)c(-c2cnc(NC(=O)c3cccc(Cn4ccccc4=O)c3)n2C)cc1Br
InChIKey: WPRAUOOOVMNCNV-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of human MAT2A assessed as S-adenosyl methionine production using L-methionine as substrate pretreated for 60 mins followed by L-methionine and ATP addition by colorimetric analysis
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 491.39, ALogP 4.93, HBA 5, HBD 1, PSA 68.92, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: YRVFAUCCQHZMRS-BDEWENLHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Binding affinity to human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 incubated for 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 3281.68
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)n2)c1
InChIKey: HUFMEHAQXLWBMX-MUIFIZLQSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 (866 to 1154 residues) expressed in baculovirus infection system by FRET assay
Measurement: IC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 418.84, ALogP 1.9, HBA 8, HBD 3, PSA 114.83, QED 0.61
Compound (SMILES): Cn1c(N/N=C/c2ccc(O)cc2O)nc2ccccc2c1=O
InChIKey: ZZTPGOLWZWLKBI-RQZCQDPDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) incubated in dark for 90 mins by FRET assay
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 310.31, ALogP 1.79, HBA 7, HBD 3, PSA 99.74, QED 0.51
Compound (SMILES): Cl.NC[C@H](NC(=O)c1cccc(-c2ccccc2C(F)(F)F)c1)c1ccccc1
InChIKey: IALNYSKFZQCGSB-BDQAORGHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins measured by gel-based assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 384.4, ALogP 4.8, HBA 2, HBD 2, PSA 55.12, QED 0.66
Compound (SMILES): Cc1c(CCSCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: ZIMMWAFZQUYXRR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse J774 cells using arachidonic acid as substrate preincubated for 15 mins followed substrate addition and assessed as inhibition of PGE2 production after 30 mins by enzyme immuno-assay (EIA)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.57, ALogP 4.48, HBA 7, HBD 0, PSA 91.44, QED 0.24
Compound (SMILES): O=S(=O)(N[C@@H](CO)Cc1ccccc1)c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: UDENKAQRYIQHNB-GOSISDBHSA-N
Target: Serine/threonine-protein kinase Nek1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PY6
Assay: Inhibition of human recombinant NEK1 (1 to 505 residues) using ULight-p70 S6K peptide as substrate incubated for 30 mins by LANCE Ultra TR-FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 407.5, ALogP 3.11, HBA 4, HBD 3, PSA 95.08, QED 0.44
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C(F)(F)F)CC(=O)N3)CC1)c1ccc(Cl)cc1
InChIKey: YXJORAFRRFTOMV-QZTJIDSGSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 (104 to 480 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 524.98, ALogP 3.55, HBA 6, HBD 2, PSA 90.46, QED 0.6
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1
InChIKey: AMHPKQUGRNNRTF-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R expressed in human HEK293 cells assessed as inhibition of cAMP level incubated for 30 mins by cAMP-glo assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 430.81, ALogP 6.35, HBA 3, HBD 1, PSA 55.13, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)CCc3ccccc32)CC1.O=C(O)C(=O)O
InChIKey: JJZREKHKPWPSJH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 379.5, ALogP 3.19, HBA 4, HBD 0, PSA 36.02, QED 0.77
Compound (SMILES): CCOc1ncc(-c2cccc(N(CC34CCC(c5noc(C(F)F)n5)(CC3)CC4)C(=O)C34CC(F)(C3)C4)c2)cn1
InChIKey: PYINNISTIKTCGH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR in HEK293 cells incubated for 15 min by luciferase reporter assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 567.61, ALogP 6.38, HBA 7, HBD 0, PSA 94.24, QED 0.3
Compound (SMILES): COC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1
InChIKey: CVKBYFCJQSPBOI-UHFFFAOYSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P15884
Assay: Inhibition of beta-Catenin (301 to 670 residues)/TCF4 protein-protein interaction in human HCT-116 cells incubated for 20 hrs by TOPFLASH luciferase reporter assay
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 305.36, ALogP 2.58, HBA 4, HBD 1, PSA 72.47, QED 0.88
Compound (SMILES): C[C@H](CC[C@@](C)(O)C1CC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FEGRCLVMYKTTDC-TUNIIZQNSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 428.7, ALogP 6.89, HBA 2, HBD 2, PSA 40.46, QED 0.47
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCC(=O)N3N=C(c4ccc(F)cc4)CC3c3ccccc3)cc2)S1
InChIKey: XZGDQEORMIPPRP-ZVHZXABRSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal His6-SUMO-tagged C-terminal SII-tagged HDAC4 expressed in Escherichia coli (BL21) DE3 pLysS cells using BocLys(trifluoroacetyl)-AMC as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 501.54, ALogP 4.91, HBA 6, HBD 1, PSA 88.07, QED 0.49
Compound (SMILES): COc1cc2c(c(O)c1C)Oc1c(C=O)c(O)cc(C)c1C(=O)O2
InChIKey: GRXBFYQOXOEZKN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 subtype C integrase using double-stranded FITC-labelled target DNA as substrate pre-incubated for 45 mins followed by substrate addition measured after 60 mins by strand transfer inhibition assay
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 330.29, ALogP 2.86, HBA 7, HBD 2, PSA 102.29, QED 0.5
Compound (SMILES): CCCC1CCCCN1C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3c3ccccn3)c2)c1
InChIKey: VSWIDSDLNMOACS-UHFFFAOYSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2 in human BEAS-2B cells assessed as increase in NQO1 protein level incubated for 48 hrs by MTT assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 534.66, ALogP 6.7, HBA 5, HBD 1, PSA 88.32, QED 0.27
Compound (SMILES): O=C(O)/C=C1\CCCc2cc(Cl)ccc2C1O
InChIKey: KMCKVWGKONABQA-VQHVLOKHSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cortical membrane homogenates measured after 1 hr by TopCount scintillation counting method
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 252.7, ALogP 2.72, HBA 2, HBD 2, PSA 57.53, QED 0.6
Compound (SMILES): N=C(N)NCCCC[C@@H]1NC(=O)CCNC(=O)CCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCNC(=S)NCCC(=O)O)NC1=O
InChIKey: NDCYMCXEILTZNY-BZSNNMDCSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 642.78, ALogP -2.62, HBA 8, HBD 11, PSA 282.75, QED 0.04
Compound (SMILES): OC[C@@H]1Cc2ccc(Cl)cc2[C@H](c2cc(Cl)cc(Cl)c2)N1
InChIKey: HWDYWVRNXBUCEH-HOCLYGCPSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells assessed as increase in relative fluorescence unit measured for 2 mins by FLIPR based membrane potential assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 342.65, ALogP 4.24, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): Cc1cc(NC(=O)Cc2ccc(F)c(Cl)c2)n(C2CCCCC2)n1
InChIKey: HNJJARDABGKWSO-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 349.84, ALogP 4.67, HBA 3, HBD 1, PSA 46.92, QED 0.87
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccc(F)cc3)no2)nc1)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1
InChIKey: VWNNKAVJDKVEGJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 = 123.3 nM (pChEMBL 6.909999847412109)
Descriptors: MW 541.51, ALogP 4.84, HBA 7, HBD 0, PSA 84.59, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3ncccc3c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: RVHUGWYTNUUGPJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of wild type N-terminal GST tagged BLK (unknown origin) (1 to 505 residues) expressed in sf21 insect cell using TK as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 489.54, ALogP 5.16, HBA 7, HBD 4, PSA 134.92, QED 0.24
Compound (SMILES): O=C1OC(c2ccccn2)(c2ccccn2)CC(O)=C1Sc1ccccc1Cl
InChIKey: ROAHVXYYLCNTEY-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 410.88, ALogP 4.88, HBA 6, HBD 1, PSA 72.31, QED 0.62
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)sc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC3COC3)c21
InChIKey: CYHVBQMAILUMJB-BQYQJAHWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells assessed as ISG activation incubated for 24 hrs by Quanti-luc reagent based assay
Measurement: EC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 754.83, ALogP 3.23, HBA 15, HBD 4, PSA 234.12, QED 0.12
Compound (SMILES): Nc1nc(NCCCCN2CCN(c3ccccc3)CC2)nc(NCCc2c[nH]c3ccccc23)n1
InChIKey: ZIFFFWPXBIDEFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 485.64, ALogP 3.6, HBA 8, HBD 4, PSA 111.02, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2c3c(ccc2[nH]1)CCO3)C(=O)N[C@H](C#N)C[C@@H]1CCCNC1=O
InChIKey: MELIXBXRMPEWIP-ZWOKBUDYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 465.55, ALogP 2.17, HBA 5, HBD 4, PSA 136.11, QED 0.47
Compound (SMILES): Nc1cccc2cc(CNC(=O)c3cnn(Cc4ccc(Cn5ccccc5=O)cc4)c3)ccc12
InChIKey: ODCYNNCBBPSJJK-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 463.54, ALogP 3.81, HBA 6, HBD 2, PSA 94.94, QED 0.36
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: YNNSKVJGGYSCCZ-JTZHVSCKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12D mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1936.31
Compound (SMILES): CC(C)(C)N1C[C@@H](C(=O)Nc2ncnn2Cc2ccccc2)[C@H](c2ccc(F)cc2F)C1
InChIKey: DBIFGKHMMHZGAL-VQTJNVASSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R assessed as increase in alpha-MSH induced cAMP level
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.51, ALogP 4.06, HBA 5, HBD 1, PSA 63.05, QED 0.65
Compound (SMILES): COc1cc2nc(N(C)CCCN(C)C)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: CCGAMTOZPBKKHP-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Binding affinity to human LSD1/CoREST assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 1298 nM (pChEMBL 5.889999866485596)
Descriptors: MW 492.67, ALogP 4.11, HBA 8, HBD 1, PSA 65.99, QED 0.43
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=O)COC3CCCCC3)[C@H]2S1(=O)=O
InChIKey: DMLSPSPKWAHPHH-SVFBPWRDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 45 to 75 mins followed by substrate addition measured after 6 mins by SPE-MS inhibition assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 478.57, ALogP 1.31, HBA 7, HBD 1, PSA 119.08, QED 0.46
Compound (SMILES): CC(C)NC(=O)c1nc(-c2ccc(CN(C)C)cc2)cnc1N
InChIKey: AUCLKLPCRFKTBY-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 R206H mutant (unknown origin) assessed as enzymatic activity by microfluidic mobility shift assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 313.41, ALogP 1.93, HBA 5, HBD 2, PSA 84.14, QED 0.88
Compound (SMILES): Cc1ccc(Cl)c(C)c1-n1c(N)c(C(N)=O)c2nc3ccccc3nc21
InChIKey: RYIIZXBXMHQDSS-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal human recombinant PKMYT1 (76 to 362 residues) expressed in Escherichia coli (DE3) RIL preincubated with compound for 15 mins in presence of ATP followed by 1 hr incubation by ADP-glo luminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 365.82, ALogP 3.53, HBA 5, HBD 2, PSA 99.82, QED 0.57
Compound (SMILES): CC(C)(C)NC(=O)CN(Cc1ccc(C(=O)NO)cc1F)C(=O)c1ccccc1F
InChIKey: RNFHRPRUPRPMND-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 419.43, ALogP 2.64, HBA 4, HBD 3, PSA 98.74, QED 0.5
Compound (SMILES): O=C(Nc1ccc2c(c1)B(O)OC2)c1ccc(N2CCOCC2)cc1
InChIKey: GHNNBCPUVFMKPF-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of full length DENV2 NS2B-NS3 protease in human HeLa cells expressing luciferase reporter gene incubated for 24 hrs by luminescence analysis
Measurement: EC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 338.17
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nn(-c2cccnc2)c2cc(F)ccc12
InChIKey: DTILFNMDSXNYCF-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 388.41, ALogP 3.79, HBA 7, HBD 2, PSA 97.2, QED 0.48
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(C3(C(=O)N4CC[C@@]5(C4)OC(=O)c4ccccc45)CC3)cn2)cc1
InChIKey: MTHCZEZJOIARBI-NDEPHWFRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 467.53, ALogP 3.44, HBA 5, HBD 1, PSA 88.6, QED 0.59
Compound (SMILES): COc1cccc(Cn2c(=O)oc3cc(-c4cncnc4)ccc32)c1
InChIKey: CLFUAJNXFLLGMG-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 RLGRDKYKTLRQIRQ as substrate incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based radiometric scintillation counting method
Measurement: IC50 = 5609 nM (pChEMBL 5.25)
Descriptors: MW 333.35, ALogP 3.11, HBA 6, HBD 0, PSA 70.15, QED 0.57