lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(O)CCNCc1cc(Cl)c(OCc2cccc(-c3ccccc3)c2Br)cc1OCc1ccc2nonc2c1
InChIKey: JENVWTKZGQCOIN-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as blockade activity incubated for 15 mins by HTRF assay
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 658.96, ALogP 6.44, HBA 8, HBD 2, PSA 123.78, QED 0.12
Compound (SMILES): Cc1c(CN2CCN(C(=O)C3CCCC3)CC2)cccc1NC(=O)Nc1ccccc1
InChIKey: FXDHHICKEURBRU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgammat LBD transfected in HEK293T cell measured after 24 hrs by by dual-glo luciferase assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 420.56, ALogP 4.47, HBA 3, HBD 2, PSA 64.68, QED 0.75
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)CCN1CCOCC1
InChIKey: BDYWCSQJTUBGNV-CYBMUJFWSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A2 (181 to 506 residues) (unknown origin) using [3H]-cGMP substrate measured for 15 mins by liquid scintillation counting method
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 388.47, ALogP 1.33, HBA 8, HBD 2, PSA 105.14, QED 0.74
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)C2(c3c(F)cccc3Cl)CCCC2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: YWBDGHIIMBMLIR-DPSWKAHMSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 628.06, ALogP 4.93, HBA 5, HBD 3, PSA 113.6, QED 0.31
Compound (SMILES): COc1cnc(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2)nc1-c1ccc2ncc(N(C)C)nc2c1
InChIKey: JFFJETSLPZDYRU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) by TR-FRET analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 557.66, ALogP 4.36, HBA 11, HBD 1, PSA 121.73, QED 0.36
Compound (SMILES): COc1cc(/C=C/c2n[nH]c(=O)o2)cc(OC)c1OC
InChIKey: WHCQYBLJAMXFBL-SNAWJCMRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 278.26, ALogP 1.56, HBA 6, HBD 1, PSA 86.58, QED 0.89
Compound (SMILES): O=C(Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: IXRKSCXINNDKBQ-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of rat UT-B expressed in MDCK cells
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 405.36, ALogP 3.38, HBA 6, HBD 2, PSA 131.55, QED 0.48
Compound (SMILES): NC(=O)C1CCN(C(=O)[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)CC1
InChIKey: VBOISNVFWDCYDU-WKILWMFISA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.48, ALogP 4.47, HBA 2, HBD 2, PSA 79.19, QED 0.61
Compound (SMILES): CC(O)CCOc1cccc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)n1
InChIKey: DWQWEPRDYQSZBL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 518.64, ALogP 2.6, HBA 8, HBD 4, PSA 141.09, QED 0.36
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)CC2CC2)c1)c1cccnc1N1CCC2(CC1)CC2
InChIKey: PNPRWBSXIAHRPV-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 425.55, ALogP 3.9, HBA 5, HBD 1, PSA 79.37, QED 0.76
Compound (SMILES): O=C(NCc1ccc2cc(CN3CC(C4CCC4)C3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: ADJCBVRUUKGBLM-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 441.54, ALogP 3.34, HBA 5, HBD 2, PSA 82.5, QED 0.48
Compound (SMILES): Nc1ccccc1Nc1ccc2c(c1)CCc1ccc(C(=O)NC(CO)CO)cc1C2=O
InChIKey: TXAWACVEDYMNQN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38 MAPK alpha incubated for 1 hr by photometric method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 431.49, ALogP 2.42, HBA 6, HBD 5, PSA 124.68, QED 0.38
Compound (SMILES): CCCCCCCCCCCCCC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO)[C@@H](OC(=O)CCCCCCCCCCCCC)[C@@H]1OC(=O)CCCCCCCCCCCCC.[Na+].[Na+]
InChIKey: RYSSPGUWDXDQRK-ILJGVBHZSA-L
Target: Toll-like receptor 4/MD-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6Y9
Assay: Binding affinity to NTA sensor chip immobilized recombinant human TLR4/MD2 assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 890.23, ALogP 12.22, HBA 9, HBD 4, PSA 177.92, QED 0.03
Compound (SMILES): O=C1CC(N2CCN(c3ncccn3)CC2)CN1c1cccc(N2CC[C@H](F)C2)c1
InChIKey: CTFLAACDFPXTRN-DIMJTDRSSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse MAGL using 2-AG as substrate incubated for 30 mins
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 410.5, ALogP 1.95, HBA 6, HBD 0, PSA 55.81, QED 0.77
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](O)C/C=C(\C)C[C@@H](OC(=O)/C(=C\C)COC(C)=O)[C@@H]12
InChIKey: OTQFWNFLOYRPGC-QUNVVSSUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP as substrate assessed as reduction in p-nitrophenol release incubated for 30 mins by absorbance based analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.46, ALogP 2.55, HBA 7, HBD 1, PSA 99.13, QED 0.33
Compound (SMILES): C[C@@H](NC(=O)c1cccc2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)C2)C(F)(F)F
InChIKey: YFYYFGYVPCSYII-SECBINFHSA-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 preincubated for 3 days followed by replacement with fresh medium containing compound and measured after 3 day by qPCR analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.34, ALogP 4.33, HBA 2, HBD 2, PSA 61.44, QED 0.56
Compound (SMILES): C#CCN1CCC(CCC(=O)c2ccc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)cc2)CC1
InChIKey: UJOYNUWZWLPODQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cortical homogenate using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 1138 nM (pChEMBL 5.940000057220459)
Descriptors: MW 535.74, ALogP 5.49, HBA 5, HBD 1, PSA 66.37, QED 0.2
Compound (SMILES): O=C(NC(CO)C1CC1)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: IVHCCKXNYMYVGX-LEWLWEGZSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 428.45, ALogP 4.63, HBA 2, HBD 3, PSA 65.12, QED 0.54
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2C(F)(F)F)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: VLKDDKBZHDERCN-CUZNLEPHSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 1574.76
Compound (SMILES): O=C(NC12CC3CC(Cl)(CC(C1)c1ccccc13)C2)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1
InChIKey: RMDYCVFIANAQPV-ZDQKIBCQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using CMNPC as substrate incubated for 5 mins by fluorescent based assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 509.05, ALogP 5.95, HBA 3, HBD 3, PSA 87.66, QED 0.44
Compound (SMILES): COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(-c2nnn(-c3ccc(CCN4CCn5cncc5C4)cc3)n2)cc1OC
InChIKey: JUDGYJOURFAWRX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using IPA as substrate preincubated for 10 mins followed by NADPH generating system addition and measured after 20 mins
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 618.65, ALogP 3.96, HBA 12, HBD 1, PSA 142.43, QED 0.25
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1ncc(C2CC2)c(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: MKXAPJAJZRQNMB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Displacement of tracer K9 from NLuc fused DRAK1 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.5, ALogP 3.42, HBA 8, HBD 3, PSA 127.82, QED 0.45
Compound (SMILES): O=c1c(Nc2ccc3c(c2O)S(=O)(=O)CCC3)c(Nc2cccc(Cl)c2Cl)c1=O
InChIKey: CDPWJIQKPWCTNI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human CXCR2 expressed in HEK293 cells assessed as inhibition of CXCL8-induced beta-arrestin recruitment preincubated for 30 mins followed by addition of agonist incubated for 90 mins by beta arrestin assay
Measurement: IC50 = 9990 nM (pChEMBL 5)
Descriptors: MW 453.3, ALogP 3.5, HBA 7, HBD 3, PSA 112.57, QED 0.41
Compound (SMILES): CC1(C)CC(C)(NC(=O)NC[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)C(=O)O1
InChIKey: TWFIVSFOERBLDW-QLEMOQGCSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 499.53, ALogP 5.53, HBA 3, HBD 3, PSA 83.22, QED 0.4
Compound (SMILES): COc1cc(N(C(=O)NCc2ccc3[nH]cnc3c2)C(C)C)ccc1OCCCCc1ccnc(N)c1
InChIKey: FRTHUDQKYIYTIE-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 502.62, ALogP 5.08, HBA 6, HBD 3, PSA 118.39, QED 0.25
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)ccc1N1CCC(N2CCN(C)CC2)CC1
InChIKey: AFIJTZLVCCKWKO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) measured by ELISA
Measurement: IC50 = 62.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 568.11, ALogP 5.39, HBA 8, HBD 2, PSA 76.63, QED 0.37
Compound (SMILES): CC(C)(Oc1ccc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc1C(F)(F)F)C(=O)O
InChIKey: PFRJTIMCBPCWPY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 = 272.5 nM (pChEMBL 6.570000171661377)
Descriptors: MW 505.37, ALogP 4.24, HBA 7, HBD 1, PSA 95.58, QED 0.48
Compound (SMILES): CC(C)c1ccccc1-c1nc(NCc2ccccn2)c2ncccc2n1
InChIKey: JQFZVOONUHIJMR-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of PI5P4Kbeta (unknown origin) by ADP-Glo assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.45, ALogP 4.82, HBA 5, HBD 1, PSA 63.59, QED 0.56
Compound (SMILES): Cc1ccc(CNC(=O)O[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)o1
InChIKey: VBQBZWKCDOETTH-RHDGDCLCSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.45, ALogP 6.33, HBA 3, HBD 2, PSA 67.26, QED 0.37
Compound (SMILES): FC12CC(CNCc3cc4ccc(Cn5cc(-c6cccn7cncc67)nn5)cc4[nH]3)(C1)C2
InChIKey: HXWSYEPXIJCXHP-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 441.51, ALogP 4.1, HBA 6, HBD 2, PSA 75.83, QED 0.4
Compound (SMILES): CC(C)(C)c1cn(CCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)nn1
InChIKey: STBXVMPQYWHXKI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by methylene blue reagent based assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 467.3, ALogP 3.22, HBA 9, HBD 3, PSA 126.28, QED 0.22
Compound (SMILES): Cc1nnc2c(N)cc(C(=O)N3[C@H]4Cc5ccccc5[C@@H]3CNC4=O)nn12
InChIKey: RNMUWJXNHYJGEP-GJZGRUSLSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of GST-ATAD2 BD (981 to 1108 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) and biotinylated tetra-acetylated histone H4 peptides as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 363.38, ALogP 0.25, HBA 7, HBD 2, PSA 118.51, QED 0.64
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cccc(F)c1
InChIKey: IBQVTCXZQBZBDN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 1043 nM (pChEMBL 5.980000019073486)
Descriptors: MW 352.33, ALogP 2.45, HBA 7, HBD 2, PSA 111.86, QED 0.58
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](CO)NC(=O)c2ccc(Cl)s2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: LQZDGMGWJKWCAB-WBAXXEDZSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 563.98, ALogP 2.63, HBA 7, HBD 4, PSA 133.83, QED 0.33
Compound (SMILES): Fc1cc(-c2ccc3c(c2)[nH]c2ccncc23)ccn1
InChIKey: BPSQAPCJHLZFPT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of [3H]PI-2620 from Tau in human brain homogenate incubated for 60 mins by radioligand binding assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 263.27, ALogP 3.92, HBA 2, HBD 1, PSA 41.57, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)cc1Cl
InChIKey: UDMDTSPLHSFVQV-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal his-tagged GCN4 leucine zipper fused human MALT1 (340-281 residues) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by HTS assay
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 423.95, ALogP 4.9, HBA 4, HBD 2, PSA 60.5, QED 0.63
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(S(C)(=N)=O)c(Cl)cc2=O)C2(CCCC2)C1
InChIKey: YQIBXSCOSHWROF-HKLSIYAESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 526.14, ALogP 4.67, HBA 6, HBD 2, PSA 103.46, QED 0.56
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccccc2Cl)N=C(Nc2nc3c(C)cccc3o2)N1
InChIKey: HVNWMOGRRQNJGU-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 9680 nM (pChEMBL 5.010000228881836)
Descriptors: MW 516.95, ALogP 4.91, HBA 8, HBD 4, PSA 141.74, QED 0.29
Compound (SMILES): CC(=O)Nc1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1
InChIKey: IMGFNTJISKQBSY-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.56, ALogP 2.79, HBA 5, HBD 2, PSA 98.82, QED 0.65
Compound (SMILES): COCCOc1cc(NC(=O)N2CCCc3ccc(C=O)nc32)ncc1C#Cc1cccnc1
InChIKey: OPGKVIOIILGOMR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.49, ALogP 3.09, HBA 7, HBD 1, PSA 106.54, QED 0.34
Compound (SMILES): O=C(NCc1ccc2cc(CNCC#CC3CC3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: IMOSBSGKJXQBOZ-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 425.49, ALogP 2.61, HBA 5, HBD 3, PSA 91.29, QED 0.33
Compound (SMILES): c1cnn([C@H]2C[C@@H](Oc3cc([C@H]4C[C@H](n5cccn5)C4)ncn3)C2)c1
InChIKey: JJCBRKGWRLYBKK-ZNNBLSDJSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 336.4, ALogP 2.77, HBA 7, HBD 0, PSA 70.65, QED 0.72
Compound (SMILES): Cc1cc(Nc2ncnc3cc(S(C)(=O)=O)cc(N4CCC5(CC4)CC5)c23)cc(N2CCC(F)(F)CC2)c1
InChIKey: NVVRGPWJBXWVNN-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 541.67, ALogP 5.7, HBA 7, HBD 1, PSA 78.43, QED 0.44
Compound (SMILES): O=C1CN(c2ccccc2)CCN1CC1(O)CCN(C(=O)Cc2ccccc2)CC12CCCC2
InChIKey: CDEBIHWUOOUCAT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 461.61, ALogP 3.1, HBA 4, HBD 1, PSA 64.09, QED 0.74
Compound (SMILES): C[C@H](CC1=NN=CC1C(F)(F)F)c1cccc(N2Cc3c(cc(C(=O)N4CC[C@H](O)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: AHKFYWMPRYUPBN-RZOYMLOVSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 566.5, ALogP 5.19, HBA 5, HBD 1, PSA 85.57, QED 0.51
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc([C@@H]4CCCNC4)cc3C(F)(F)F)C2=O)c1
InChIKey: WXRYTHTVPALZRL-SJLPKXTDSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 483.54, ALogP 4.81, HBA 5, HBD 1, PSA 63.05, QED 0.57
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)NCc1ccc2ccccc2c1
InChIKey: PLHYVMRZZZJNDB-INIZCTEOSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Neurolysin using QFS as substrate incubated for 10 mins
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 294.36, ALogP 1.75, HBA 3, HBD 3, PSA 83.8, QED 0.67
Compound (SMILES): CCNc1ccc2ccc(OCc3cncc(-n4cc([C@H]5CCCO5)c5c(N)ncnc54)c3)cc2n1
InChIKey: PKSNNHCANUUEIO-HSZRJFAPSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 481.56, ALogP 4.81, HBA 9, HBD 2, PSA 113, QED 0.34
Compound (SMILES): COc1cc(/C=C/COCCCc2ccccc2)cc(OC)c1O
InChIKey: RGBJDKZVUSUVDI-YRNVUSSQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in thapsigargin stimulated human PMNL cells assessed as reduction in 5-LO product level preincubated for 5 mins followed by thapsigargin addition and measured after 15 mins by RP-HPLC analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 328.41, ALogP 4.07, HBA 4, HBD 1, PSA 47.92, QED 0.7
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)Cc3ccccn3)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIKey: FNNBODIQDVXVRV-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 663.8, ALogP 5.98, HBA 7, HBD 3, PSA 129.73, QED 0.13
Compound (SMILES): Fc1ccc([C@]2(CCNCc3scc4c3CCCC4)CCO[C@]3(CCOC3)C2)nc1
InChIKey: NWKQIRFWSXKXHI-DNQXCXABSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) assessed as increase in cAMP level incubated for 40 mins by spectrophotometry
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 430.59, ALogP 4.55, HBA 5, HBD 1, PSA 43.38, QED 0.68
Compound (SMILES): C=CCCCCCCN(O)C(=O)/C=C/c1ccc(Cl)cc1Cl
InChIKey: MCMVPFBPJNUJIF-PKNBQFBNSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain assessed as inhibition constant at 10 nM using SNAPtide flp6 as substrate measured after 30 mins by FRET assay
Measurement: Ki = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 342.27, ALogP 5.36, HBA 2, HBD 1, PSA 40.54, QED 0.22
Compound (SMILES): CC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cccnc3Nc3ccc(N4CCOCC4)cc32)CC1
InChIKey: FFJIUZWEHCMKKS-XYWHTSSQSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Enzymatic Assay: Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is dispensed to a 384-well Greiner Lumitrac 200 assay plate using an Echo® Liquid Handler. To each well of the plate is added 20 uL of enzyme in assay buffer or assay buffer alone. Assay buffer consists of 50 mM sodium phosphate, pH 7.0, 50 mM magnesium chloride, 50 mM sodium chloride, and 0.01% (w/v) bovine serum albumin. When present, the R132H mutant IDH1 enzyme is at a working concentration of 1.875 nM (final concentration in assay of 1.5 nM). The assay plate is allowed to incubate for 30 minutes at room temperature and 5 uL of 5× substrate mixture (2.5 uM nicotinamide adenine dinucleotide phosphate, 100 uM adenosine diphosphate, 7.5 mM glyceraldehyde-3-phosphate, 7.5 ug/mL of spinach glyceraldehyde-3-phosphate dehydrogenase, 25 nM phosphoglycerate kinase, and 5 mM alpha-ketoglutarate in assay buffer) is added to all wells. The reaction plate is incubated for 60 minutes followed by addition of 25 uL of Promega Kinase-GLO reagent to all wells and 10-minute incubation.Luminescence is measured using a PerkinElmer Envision plate reader. The percent activity of each dilution is determined as the ratio of background corrected signal to the background corrected signal of wells receiving only DMSO. IC50 values are determined by fitting percent activity data to a four-parameter logistic dose response equation.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 450.58, ALogP 4.49, HBA 6, HBD 1, PSA 66.93, QED 0.74
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCOCCOCCNC(=O)CC45CC6CC(CC(C6)C4)C5)nc(C)c3c2C)cc1
InChIKey: UMQUQVXKHQIGLX-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDE delta (unknown origin) assessed as dissociation constant measured after 2 hrs by fluorescence polarization assay
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 646.83, ALogP 4.16, HBA 9, HBD 2, PSA 129.37, QED 0.22
Compound (SMILES): CC(=O)N1CCC(Nc2cccc3cnc(Nc4cnn(C)c4)nc23)CC1
InChIKey: MYAXOPAVZLMPET-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-fused human JAK1 (854 to 1154 residues) expressed in insect cells using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 365.44, ALogP 2.53, HBA 7, HBD 2, PSA 87.97, QED 0.74
Compound (SMILES): COc1nc(-c2ccccn2)cc(C(C)(C)C)c1C#N
InChIKey: SNJXSQIITZGINI-UHFFFAOYSA-N
Target: Sulfide:quinone oxidoreductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6N5
Assay: Inhibition of human SQOR
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 267.33, ALogP 3.32, HBA 4, HBD 0, PSA 58.8, QED 0.84
Compound (SMILES): CNC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C)C(C)(C)C
InChIKey: MXEGAMGMDDENAC-KBCNZALWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 Coronavirus 3C Protease FRET Assay: The proteolytic activity of the main protease, 3CLpro, of SARS-CoV-2 was monitored using a continuous fluorescence resonance energy transfer (FRET) assay. The SARS-CoV-2 3CLpro assay measures the activity of full-length SARS-CoV-2 3CL protease to cleave a synthetic fluorogenic substrate peptide with the following sequence: Dabcyl-KTSAVLQ-SGFRKME-Edans modelled on a consensus peptide (V. Grum-Tokars et al. Evaluating the 3C-like protease activity of SARS-coronavirus: recommendations for standardized assays for drug discovery. Virus Research 133 (2008) 63-73). The fluorescence of the cleaved Edans peptide (excitation 340 nm/emission 490 nm) is measured using a fluorescence intensity protocol on a Flexstation reader (Molecular Devices). The fluorescent signal is reduced in the present of PF-835231, a potent inhibitor of SARS-CoV-2 3CLpro. The assay reaction buffer contained 20 mM Tris-HCl (pH 7.3), 100 nM NaCl, 1 mM EDTA and 25 μM peptide substrate. Enzyme reactions were initiated with the addition of 15 nM SARS-CoV-2 3CL protease and allowed to proceed for 60 minutes at 23° C. Percent inhibition or activity was calculated based on control wells containing no compound (0% inhibition/100% activity) and a control compound (100% inhibition/0% activity). IC50 values were generated using a four-parameter fit model using ABASE software (IDBS). Ki values were fit to the Morrison equation with the enzyme concentration parameter fixed to 15 nM, the Km parameter fixed to 14 μM and the substrate concentration parameter fixed to 25 μM using ABASE software (IDBS).
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 460.58, ALogP 0.35, HBA 5, HBD 4, PSA 143.43, QED 0.45
Compound (SMILES): CNc1cc(N2CCC3(CC2)CN(c2ccc(CN4CCC(C)(C)CC4)cc2)CC(=O)N3)ncn1
InChIKey: JNZJZYBWYKPHFG-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of recombinant METLL3 (unknown origin) expressed in baculovirus infected Sf9 cells assessed as decrease in N6-methyladenosine level in oligonucleotide substrate by TR-FRET assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 477.66, ALogP 3.12, HBA 7, HBD 2, PSA 76.63, QED 0.69
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCc6cnccc6C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: MYEAEBMEXAZSBC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 574.61, ALogP 4.46, HBA 7, HBD 0, PSA 76.38, QED 0.34
Compound (SMILES): N#Cc1cccc(-c2nc(Nc3ccccc3)nc(-c3ccccc3)c2C#N)c1
InChIKey: RBQGVKZMLCDMLO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membrane incubated for 60 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 373.42, ALogP 5.3, HBA 5, HBD 1, PSA 85.39, QED 0.52
Compound (SMILES): CCOC(=O)[C@H](OCc1cnnn1[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC)[C@@H](OCc1cnnn1[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC)C(=O)OCC
InChIKey: JTICRAKLVRMWJS-PSWJWLENSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 770.8, ALogP 3.34, HBA 16, HBD 2, PSA 216.66, QED 0.09
Compound (SMILES): C=CCN1CC#CCN(NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)CC1
InChIKey: STQZYCNSDCFXDO-DVMOVCEQSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of [125I]-Tyr-Bpa-Ala-hexarelin from rat CD36 receptor in heart tissue membrane incubated for 60 mins by competitive receptor binding assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 740.87, ALogP -0.43, HBA 8, HBD 8, PSA 236.88, QED 0.11
Compound (SMILES): C[C@@H](NC(=O)c1ncn2c1CN(C(=O)Nc1ccc(F)c(C#N)c1)CC2)C(F)(F)F
InChIKey: IDVZJSAWSPFTIC-SNVBAGLBSA-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 preincubated for 3 days followed by replacement with fresh medium containing compound and measured after 3 day by qPCR analysis
Measurement: EC50 = 852 nM (pChEMBL 6.070000171661377)
Descriptors: MW 424.36, ALogP 2.62, HBA 5, HBD 2, PSA 103.05, QED 0.74
Compound (SMILES): Cn1cnnc1C[C@](C)(F)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: YAOMMBGZAHNZBY-FQEVSTJZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 418.39, ALogP 4.42, HBA 4, HBD 0, PSA 51.02, QED 0.59
Compound (SMILES): CCCOC(=O)/C=C/c1cc(OC)c(O)c(OC)c1
InChIKey: NNWZNWDZXFTCCH-AATRIKPKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in thapsigargin stimulated human PMNL cells assessed as reduction in 5-LO product level preincubated for 5 mins followed by thapsigargin addition and measured after 15 mins by RP-HPLC analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 266.29, ALogP 2.38, HBA 5, HBD 1, PSA 64.99, QED 0.63
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)cc1C#N
InChIKey: VWSITUXKTVTAKL-FQEVSTJZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-Xa tagged human AAK1 (30 to 330 residues) expresssed in bacteria using (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 359.42, ALogP 4.7, HBA 4, HBD 1, PSA 71.93, QED 0.78
Compound (SMILES): CCOc1ccc(-n2cnn(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)c2=O)cc1
InChIKey: NNJIAXCBCLFQEQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 425.49, ALogP 3.34, HBA 7, HBD 1, PSA 95.58, QED 0.59
Compound (SMILES): CCOc1cc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)s2)ccc1OC(F)F
InChIKey: GGRHLHLUMQVPNV-CDZUIXILSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl Scopolamine Chloride from human M3 receptor membranes incubated for 2 hrs by scintillation counting analysis
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 780.65, ALogP 8.21, HBA 9, HBD 0, PSA 104.48, QED 0.08
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1cccnc1N1CCC2(CC1)CC2
InChIKey: GBTGVJAKXOHYDD-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in Trichoplusia ni insect cells assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 30 mins followed by ATP addition and further incubated for 15 mins by ADP-Glo reagent based assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 439.58, ALogP 4.43, HBA 5, HBD 1, PSA 79.37, QED 0.75
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(F)(F)F)c3ccccc3n2)c1
InChIKey: ZWXLDKYRRTVVFL-ZDUSSCGKSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 457.48, ALogP 5.49, HBA 6, HBD 1, PSA 72.7, QED 0.4
Compound (SMILES): Cc1cccc(C(=O)n2ncc3c2CCCC3=O)c1
InChIKey: LAPHMLVVBFSHML-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 254.29, ALogP 2.4, HBA 4, HBD 0, PSA 51.96, QED 0.78
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)[C@H](CO)CF)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: ZNKDWWJCTPFISI-FQEVSTJZSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 596.68, ALogP 3.73, HBA 8, HBD 3, PSA 127.76, QED 0.4
Compound (SMILES): COc1cc(OC)cc(-c2nn(CCCCCN3CCN(C(=O)/C=C/CN(C)C)CC3)c3ncnc(N)c23)c1
InChIKey: AFGXVTXVCTUMNA-CMDGGOBGSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 (459 to 765 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 536.68, ALogP 2.53, HBA 10, HBD 1, PSA 114.87, QED 0.28
Compound (SMILES): COc1cc(/C=C/C(=O)NCCc2ccccc2)cc(OC)c1O
InChIKey: BCJGSFNPRZGYOY-CMDGGOBGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in thapsigargin stimulated human PMNL cells assessed as reduction in 5-LO product level preincubated for 5 mins followed by thapsigargin addition and measured after 15 mins by RP-HPLC analysis
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 327.38, ALogP 2.78, HBA 4, HBD 2, PSA 67.79, QED 0.77
Compound (SMILES): COC(=O)[C@H](C)NC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: FRUONFKLIDSVIU-AWEZNQCLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38 MAPK alpha incubated for 1 hr by photometric method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 464.47, ALogP 4.33, HBA 5, HBD 2, PSA 84.5, QED 0.55
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@H]1CC[C@@H](C(=O)Nc2nc3ccccc3s2)CC1
InChIKey: WABNRSLLQVPEQL-PHIMTYICSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 427.92, ALogP 4.04, HBA 8, HBD 2, PSA 111.61, QED 0.48
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(CN2C(=O)C(=O)c3ccccc32)C2(CCCC2)C1
InChIKey: ANFKEQGMHROFEU-HFLPEKOISA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 466.62, ALogP 4.35, HBA 4, HBD 1, PSA 77.92, QED 0.65
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2nc3ccccc3s2)cc1
InChIKey: JBBXRYGSCZALTN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.46, ALogP 2.87, HBA 5, HBD 3, PSA 83.12, QED 0.44
Compound (SMILES): Cn1c(Nc2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
InChIKey: HGAMFGGJSDSQCT-KRWDZBQOSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of C-terminal His-tagged human MTHFD2 (36 to 350 residues) expressed in insect cells using tetrahydrofolate as substrate preincubated for 10 min in presence of NAD+ followed by addition of substrate and further incubated for 10 mins
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 589.39, ALogP 2.19, HBA 10, HBD 4, PSA 177.55, QED 0.23
Compound (SMILES): Cc1conc1CC1(c2cccc(NC(=O)c3cc(CN4CC[C@H](O)C4)nc(C4CC4)n3)c2)COC1
InChIKey: WNPIESZTRKLYCY-QFIPXVFZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 489.58, ALogP 2.98, HBA 8, HBD 2, PSA 113.61, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccc3n[nH]c(=O)n3n2)cc1
InChIKey: JSUWWVZUYKNFOU-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (81 to 451 Cys330Ser) using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.3, ALogP 0.56, HBA 6, HBD 1, PSA 97.19, QED 0.74
Compound (SMILES): Cc1ccc(CN2CCN(C(=O)C[C@H](NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)C(=O)Nc3ccc(C(=O)O)cc3)CC2)cc1
InChIKey: YJBRQSCKTZMVSH-OEGMZDAKSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of coagulation factor XIa (unknown origin) assessed as chromogenic substrate hydrolysis using CS-21(66) as substrate incubated for 1 hr by spectrophotometer based microplate reader method
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 657.13, ALogP 3.19, HBA 9, HBD 3, PSA 162.65, QED 0.21
Compound (SMILES): CC(=O)Nc1nc(=O)[nH]c2cc(Cl)ccc12
InChIKey: KRCUASLXGFHXPK-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of full length recombinant human N-terminal His6-tagged MAT2A expressed in Escherichia coli using methionine and ATP as substrate incubated for 90 mins by biomol green reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 237.65, ALogP 1.53, HBA 3, HBD 2, PSA 74.85, QED 0.79
Compound (SMILES): CCC(=O)Nc1ccc2c(-c3cccc(C(N)=S)c3)cn(C3CCN(S(=O)(=O)C(C)C)CC3)c2c1
InChIKey: ZVISPOHXEDAWNC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET-BAH construct (unknown origin) (2069 to 2833 residues) using SAM as substrate incubated for 1 hr and measured after 45 mins by Beckman scintillation counter method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 512.7, ALogP 4.67, HBA 5, HBD 2, PSA 97.43, QED 0.45
Compound (SMILES): CCCCC#Cc1ccc(NC2CCN(C(=O)C3CC3)CC2)c(C(N)=O)c1
InChIKey: SCPRWRPQWDCQQI-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Inhibition of GST-tagged dog GRP94 (69 to 337 residues) expressed in Escherichia coli BL21 (DE3) measured after 4 hrs by fluorescent polarization assay
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 367.49, ALogP 3.14, HBA 3, HBD 2, PSA 75.43, QED 0.6
Compound (SMILES): COCCOCCOc1cc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cnn(C)c3)nc2cc1F
InChIKey: SIUIDAWJHAGUSX-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of human CDK12 (696 to 1082 residues) /cyclinK (1 to 300 residues) using ac-YSPTSPpSYSPTSFpS-YSPTSPpSY-[PEG2]-RR-amid peptide as substrate in presence of ATP measured after 2 hrs by ADP-Glo kinase assay
Measurement: IC50 = 410.9 nM (pChEMBL 6.389999866485596)
Descriptors: MW 566.6, ALogP 2.05, HBA 13, HBD 2, PSA 142.29, QED 0.21
Compound (SMILES): COc1cc(-c2ccc(O)cc2)cc2cnc(Nc3cnn(C)c3)nc12
InChIKey: GNVJDFYURAVLOR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-fused human JAK1 (854 to 1154 residues) expressed in insect cells using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 347.38, ALogP 3.49, HBA 7, HBD 2, PSA 85.09, QED 0.59
Compound (SMILES): COC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(CC2(C(=O)OC)CN(c3ccc(S(=O)(=O)C4CC4)cc3)C2)CC1
InChIKey: FBSMQBOIOZDTSP-IKTYWIPASA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 710.91, ALogP 4.62, HBA 9, HBD 1, PSA 108.49, QED 0.32
Compound (SMILES): Cn1cc([C@@H](Nc2cc(-c3cnc4ccn(C)c4c3)c3nccnc3c2)c2cccnc2)cn1
InChIKey: PCMXELHNWKWJED-VWLOTQADSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant His-tagged human PFKFB3 using fructose-6-phospahte as substrate preincubated for 20 mins followed by substrate addition and measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 446.52, ALogP 4.51, HBA 8, HBD 1, PSA 86.34, QED 0.42
Compound (SMILES): O=C(CCCCCCCNc1nn2c(=O)c3ccccc3nc2c2ccccc12)NO
InChIKey: RVZPEXMXOYSXID-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 30 mins by microplate reader assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 419.49, ALogP 3.65, HBA 7, HBD 3, PSA 108.62, QED 0.13
Compound (SMILES): Cc1nc(C)c(C(=O)Nc2cccc(S(N)(=O)=O)c2)nc1C
InChIKey: IFJZROCAFMYZDL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5116.1 nM (pChEMBL 5.289999961853027)
Descriptors: MW 320.37, ALogP 1.3, HBA 5, HBD 2, PSA 115.04, QED 0.88