lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1C(=O)N(C)c2ccc(Nc3nccc(Nc4nn(C)c5ccccc45)n3)cc2N1C1CC2(COC2)C1
InChIKey: XZSHPBVYDMNYFH-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) extracted from Escherichia coli BL21 (D3) codon plus RIL cells incubated for 4 hrs by fluorescence anisotropy
Measurement: IC50 = 65.49 nM (pChEMBL 7.179999828338623)
Descriptors: MW 510.6, ALogP 4.2, HBA 9, HBD 2, PSA 100.44, QED 0.41
Compound (SMILES): S=C1Cc2cc(Br)ccc2N1
InChIKey: LYQRCKUBUCCOIE-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 228.11, ALogP 2.74, HBA 1, HBD 1, PSA 12.03, QED 0.68
Compound (SMILES): COC(=O)/C1=C/N(C(C)C)CCc2nc(-c3ccccc3)[nH]c(=O)c2C1
InChIKey: NRLOUOHLSBLQAS-NTCAYCPXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide measured after 25 mins by Ellman's spectrophotometric method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 353.42, ALogP 2.3, HBA 5, HBD 1, PSA 75.29, QED 0.86
Compound (SMILES): CC(=O)c1ccc(OCc2ccc(F)nc2)cc1O
InChIKey: FZXKJDFRJTXBAI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) using tyramine hydrochloride as substrate preincubated with compound for 90 mins followed by substrate addition and measured after 90 mins by absorbance based analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 261.25, ALogP 2.71, HBA 4, HBD 1, PSA 59.42, QED 0.68
Compound (SMILES): COc1ccc(Nc2ncnc3cc(-c4ccc(N5CCOCC5)nc4)ccc23)cc1
InChIKey: WOONGWPCDSAUOL-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK2 (1 to 305 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 413.48, ALogP 4.28, HBA 7, HBD 1, PSA 72.4, QED 0.52
Compound (SMILES): COC(=O)[C@H](C)NCc1cc(Cl)c([C@H]2C[C@@H]2c2cccc(-c3ccccc3)c2C)cc1OCc1cccc(C#N)c1
InChIKey: IHHULJPHHJYBNA-MZXCDDGRSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 565.11, ALogP 7.69, HBA 5, HBD 1, PSA 71.35, QED 0.2
Compound (SMILES): NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NCc1ccc(/C=C/C(=O)NO)cc1
InChIKey: NUYCLSQOBJHOHX-JBVUFVISSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using RHKKAc as substrate by fluorescence based analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 378.43, ALogP 1.87, HBA 4, HBD 5, PSA 120.24, QED 0.23
Compound (SMILES): CN(C(=O)OC(C)(C)C)C1CCN(c2cc3c(cc2F)c(C2CCC(=O)NC2=O)nn3C)CC1
InChIKey: CBPVSIWHAWVCAP-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of degradation of ePL tagged AIOLOS in human DF15 cells incubated for 4 hrs by luminescence based analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.55, ALogP 3.07, HBA 7, HBD 1, PSA 96.77, QED 0.69
Compound (SMILES): C=CS(=O)(=O)N[C@@H]1CCCN(c2nc(N)nc(Nc3ccc(OCc4ccccc4)cc3)n2)C1
InChIKey: LRSZFDSCBOUMIS-LJQANCHMSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of recombinant human BMX in the presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 481.58, ALogP 2.81, HBA 9, HBD 3, PSA 135.36, QED 0.42
Compound (SMILES): Cc1ccc2c(c1)C1(CC2)C(=O)NC(=O)N(C)C1=O
InChIKey: ZKKMKEQWUGHOOK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Mixed-type inhibition of R-mTFD-MPAB-induced [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3-C-terminal 1D4-tagged gamma2 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane incubated for 30 mins
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 258.28, ALogP 0.89, HBA 3, HBD 1, PSA 66.48, QED 0.7
Compound (SMILES): CN1CCC(c2cnc(Nc3ccc(C(F)(F)F)cn3)nc2N[C@H]2CC[C@H](O)CC2)CC1
InChIKey: CCUNBXJBACPZMH-QAQDUYKDSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 450.51, ALogP 4.16, HBA 7, HBD 3, PSA 86.2, QED 0.63
Compound (SMILES): O=C(O)[C@H]1C[C@H](Oc2c(O)ccc3cc(-c4ccc(OC(F)F)c(OCC5CC5)c4)oc23)CN1
InChIKey: GBTIHDJVERDYTE-JKSUJKDBSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) extracted from Escherichia coli BL21 cells using 3H-cAMP/3H-cGMP as substrate preincubated with compound for 15 mins followed by substrate addition by liquid scintillation counter
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 475.44, ALogP 4.39, HBA 7, HBD 3, PSA 110.39, QED 0.42
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c2nc(-c3ccnn3C)cc(-c3nnc[nH]3)c12
InChIKey: JFNKWXFDEKKWNP-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11A4 (unknown origin) using cAMP as substrate
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 374.38, ALogP 3.05, HBA 7, HBD 1, PSA 90.1, QED 0.52
Compound (SMILES): CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c(-c3ccc4ccccc4c3)ccc3c2CCC3)c1
InChIKey: KXKVRSOERONGSJ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome pathway in human THP-1 cells assessed as LPS-stimulated IL-1beta release pretreated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 30 mins by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 490.58, ALogP 5.33, HBA 5, HBD 3, PSA 108.64, QED 0.35
Compound (SMILES): CCc1cc(Nc2cccnc2)nc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: FJBKBPYVFURXSS-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) extracted from Escherichia coli BL21 (D3) codon plus RIL cells incubated for 4 hrs by fluorescence anisotropy
Measurement: IC50 = 54.54 nM (pChEMBL 7.260000228881836)
Descriptors: MW 431.54, ALogP 4.5, HBA 7, HBD 2, PSA 86.28, QED 0.59
Compound (SMILES): O=C(O)C1=C(C[Se]c2ccccc2C(=O)Nc2ccccc2)CS[C@@H]2[C@H](NCc3cc(Cl)cc(Cl)c3)C(=O)N12
InChIKey: IBPURTSEVZFORC-YIXXDRMTSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (unknown origin) using nitrocefin as substrate assessed as residual activity preincubated for 15 mins followed by substrate addition by absorbance based assay
Measurement: IC50 = 7030 nM (pChEMBL 5.150000095367432)
Descriptors: MW 647.44
Compound (SMILES): CC(C)(O)c1ncc([S@](N)(=O)=NC(=O)Nc2c3c(nc4c2CCC4)CCC3)s1
InChIKey: UQYQZNZNITURBN-MUUNZHRXSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Antagonist activity against NLRP3 in PMA-primed human THP-1 cells assessed as inhibition of gramicidin-induced IL-1beta release measured after 1 hr incubation by HTRF analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 421.55, ALogP 2.68, HBA 6, HBD 3, PSA 130.56, QED 0.7
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc32)c(F)c1F
InChIKey: PSGUYTKDBMSUHK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human HDAC6 using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.44, ALogP 4.44, HBA 4, HBD 2, PSA 57.26, QED 0.62
Compound (SMILES): CN1C(=O)C(NC(=S)SCC(=O)N2CCN(c3ccccc3C#N)CC2)N=C(c2ccccc2)c2ccccc21
InChIKey: KDETXBKAKDBODC-UHFFFAOYSA-N
Target: Annexin A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12429
Assay: Binding affinity to CM5 chip-immobilized C-terminal 6xHis-tagged recombinant human ANXA3 extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 568.73, ALogP 3.65, HBA 7, HBD 1, PSA 92.04, QED 0.47
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCCN(C)C)cc1)n2CCN1CCN(CC(=O)NCCCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: BCVBILKYWPHRAW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by FRET assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1001.2
Compound (SMILES): Cc1ccc(-c2nc(Cl)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6C)c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIKey: PPQYVXCPEIBWRQ-VPUSJEBWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 686.24, ALogP 4.51, HBA 10, HBD 1, PSA 126.45, QED 0.28
Compound (SMILES): O=C(/C=C/c1ccccc1F)Nc1ccc2[nH]ccc2c1
InChIKey: CFABHPJGQKBQQS-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.3, ALogP 3.96, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CN1CCCC1C(=O)Nc1ccccc1N
InChIKey: WEKUKRNKBHFUBF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 522.65, ALogP 5.83, HBA 6, HBD 2, PSA 89.71, QED 0.27
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(C(F)(F)F)cc1)c1c[nH]c2ncc(-c3ccccc3)cc12
InChIKey: OKJUMMXLFLSKFG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) using ULight-4E-BP1 (Thr37/46) peptide as substrate incubated for 60 mins in presence of ATP by LANCE ultra assay
Measurement: IC50 = 4.48 nM (pChEMBL 8.350000381469727)
Descriptors: MW 458.44, ALogP 6.56, HBA 3, HBD 2, PSA 70.67, QED 0.32
Compound (SMILES): O=C1c2cc(NC3CCNCC3)ccc2C2(CC2)CN1C[C@H](O)CN1CCc2ccccc2C1
InChIKey: PHLZCDRZIRSOJU-XMMPIXPASA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant N-terminal FLAG-tagged human full-length PRMT5/full length human MEP50 extracted from baculovirus expression system using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by multimode plate reader analysis
Measurement: IC50 = 9.01 nM (pChEMBL 8.039999961853027)
Descriptors: MW 460.62, ALogP 2.76, HBA 5, HBD 3, PSA 67.84, QED 0.62
Compound (SMILES): COc1cccc2c(N3CCC(C#N)(CNS(N)(=O)=O)CC3)c(C#N)cnc12
InChIKey: GQVDKPVYFCQJQA-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 transfected in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs by luminescence based AMP-glo assay
Measurement: IC50 = 6.65 nM (pChEMBL 8.180000305175781)
Descriptors: MW 400.46, ALogP 1.02, HBA 7, HBD 2, PSA 145.13, QED 0.76
Compound (SMILES): COc1cc(-c2ccc3ccc(C(=O)Nc4ccc5nc(C)cc(N)c5c4)nc3c2)cc(OC)c1OC
InChIKey: KFEHBBQGOALHRV-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of N-terminal FLAG-tagged recombinant human PRMT7 extracted from baculovirus infected Sf9 cells using Histone H4 (1 to 21) peptide as substrate preincubated for 15 mins followed by [3H]-SAM and substrate addition and measured after 180 mins by microplate counter analysis
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 494.55, ALogP 5.62, HBA 7, HBD 2, PSA 108.59, QED 0.32
Compound (SMILES): CCc1nc(SC)n(COCc2ccccc2)c1CC1CCCCC1
InChIKey: BQRUYRRYBSCPEX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 358.55, ALogP 5.46, HBA 4, HBD 0, PSA 27.05, QED 0.59
Compound (SMILES): CC(=O)N[C@H]1C[C@@H](C(=O)N2CCO[C@H](c3ccccc3)C2)N(C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3s2)C(C)(C)C)C1
InChIKey: KDARTBDTUFPSJY-HQQJGFCBSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 720.73, ALogP 3.98, HBA 7, HBD 4, PSA 165.58, QED 0.25
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2ccccc2n(CCC2CC2)c1=O
InChIKey: SYKQHTFCPHRXFK-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 330.34, ALogP 1.32, HBA 5, HBD 3, PSA 108.63, QED 0.74
Compound (SMILES): NCc1ccc(CN(CC(N)=O)C(=O)CN(CCO)C(=O)CN[C@H](CO)Cc2cc(I)c(Oc3ccc(O)cc3)c(I)c2)cc1
InChIKey: FSQVLXXWOYSSEJ-QHCPKHFHSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of N-terminal 6His-tagged recombinant PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence based analysis
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 845.47, ALogP 1.68, HBA 9, HBD 6, PSA 191.68, QED 0.11
Compound (SMILES): COc1ccc(F)cc1-c1cc(Nc2cc(CN3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncc1F
InChIKey: GQKBPRPQFWLQRD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by kinase-Glo plus luminescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 691.71, ALogP 6.1, HBA 8, HBD 2, PSA 116.34, QED 0.19
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@]2(C)C[C@H]12
InChIKey: QPUNCCZFHSHEIH-XEMBYONJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human A3AR stably expressed in HeLa cell membrane
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 309.76, ALogP 0.82, HBA 7, HBD 3, PSA 96.09, QED 0.71
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(=O)(=O)c2ccc(N3CCCC(NC(=O)OC(C)(C)C)C3)c([N+](=O)[O-])c2)c2ccc(Cl)cc12
InChIKey: QMKLJYZCPGPCBD-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 661.13, ALogP 4.7, HBA 11, HBD 2, PSA 170.31, QED 0.16
Compound (SMILES): COCCOc1cnc(N)nc1-c1c[nH]c2ccc(C#CCN(C)C)cc12
InChIKey: FTPUSCROCPABPC-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 365.44, ALogP 2.15, HBA 6, HBD 2, PSA 89.29, QED 0.51
Compound (SMILES): COC(=O)[C@H](CSS(=O)(=O)c1ccccc1)n1cc(C(NCc2ccc3c(c2)OCO3)C2CCCCC2)nn1
InChIKey: AGJIZQSBRSFNFJ-ZZHFZYNASA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi Cruzain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition and measured at 5 secs interval for 10 mins by fluorimetry
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 572.71, ALogP 4.25, HBA 11, HBD 1, PSA 121.64, QED 0.26
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1
InChIKey: UOVVJNLEJYZVJE-JCYRPKCISA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 663.68, ALogP 4.86, HBA 6, HBD 3, PSA 136.48, QED 0.31
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(OC2(C)COC2)cc(-c2ccnc3nc[nH]c23)c1F
InChIKey: HSQWPDXQBVXWQW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (E352 to M457 residues) (unknown origin) expressed in Escherichia coli BL21 by MicroScale Thermophoresis assay
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 407.45, ALogP 3.95, HBA 6, HBD 1, PSA 77.85, QED 0.55
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2ccc3ccccc3c2)n1
InChIKey: OHFWACKNSQBJAM-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 359.43, ALogP 3.59, HBA 5, HBD 2, PSA 75.6, QED 0.57
Compound (SMILES): COCCN(C)c1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
InChIKey: UISSAJYGJSEKEK-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A in human MVLN cells assessed as decrease in estrogen receptor level incubated for 24 hrs by gene reporter assay
Measurement: IC50 > 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 464.54, ALogP 4.3, HBA 6, HBD 1, PSA 88.85, QED 0.42
Compound (SMILES): COC[C@H](NC(=O)c1ccn(C(C)(C)C#N)c1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: YJKNEIBQEDRQST-UEXGIBASSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 551.67, ALogP 3.26, HBA 10, HBD 2, PSA 134.4, QED 0.41
Compound (SMILES): Cc1noc(-c2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)cn2)c1NC(=O)O[C@H](C)c1ccccc1Cl
InChIKey: JEJUZAQKZOMXEK-MNEFBYGVSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P61793
Assay: Antagonist activity at mouse LPA1 transfected in human HeLa cells incubated for 30 mins by FLIPR-based calcium mobilization assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 526.98, ALogP 5.84, HBA 7, HBD 3, PSA 143.65, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N(C)CCN(C)C
InChIKey: VALPMQNEKWRIKL-QVYRIUEQSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK13/cyclin K (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 79.3 nM (pChEMBL 7.099999904632568)
Descriptors: MW 594.76, ALogP 5.22, HBA 7, HBD 3, PSA 116.63, QED 0.25
Compound (SMILES): Cc1cc(F)c(-c2ccn3nc(N)nc3c2)cc1C(=O)NCCC(O)c1ccc(C(F)(F)F)cc1
InChIKey: MRYPBXQDXGBARZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of N-terminal His-GST-tagged human RIPK1 (1 to 324 residues) extracted from baculovirus Sf9 cells incubated for 1 hr by HTRF assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 487.46, ALogP 4.3, HBA 6, HBD 3, PSA 105.54, QED 0.35
Compound (SMILES): COc1ccc(-c2ccc3cc(OCCCCCC(=O)NO)ccc3n2)cc1
InChIKey: PNOJELYFZBJMEM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 extracted from human A549 nucleus incubated for 1 hr by fluorometric assay
Measurement: IC50 = 11.94 nM (pChEMBL 7.920000076293945)
Descriptors: MW 380.44, ALogP 4.36, HBA 5, HBD 2, PSA 80.68, QED 0.33
Compound (SMILES): Cc1nc2ccc(CN3C[C@H](C)CN3C(=O)c3cc(Cl)ccc3-n3nccn3)cc2s1
InChIKey: JYRBXZIDSLBFTL-AWEZNQCLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by FLIPR assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 452.97, ALogP 4.35, HBA 7, HBD 0, PSA 67.15, QED 0.46
Compound (SMILES): Cl.Nc1ncc2cc1C(=O)N([C@H]1CC[C@@H](N)CC1)CCCCCN1/C(=N/S2(=O)=O)Sc2c(Cl)ccc(O)c21
InChIKey: ZYGTWZVNXUBNME-DSLWOYSOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GDP-bound KRAS G12D mutant (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 565.12, ALogP 3.58, HBA 9, HBD 3, PSA 155.21, QED 0.47
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCON4CCN(C)CC4)c(OC)cc23)c(F)cc1Cl
InChIKey: IMRRRMOSAKYKTM-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL1 H396P mutant (unknown origin)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 515.97, ALogP 4.22, HBA 9, HBD 1, PSA 92.11, QED 0.42
Compound (SMILES): CS(=O)(=O)Nc1cc(Cl)cc(NC(=O)c2cc(-c3c(F)cccc3F)cs2)c1
InChIKey: SODRTJBHGVEHSD-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of DHX9 in human PBMC assessed as target engagement by measuring circBRIP1 incubated for 24 hrs by Taqman qPCR analysis
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 442.9, ALogP 4.97, HBA 4, HBD 2, PSA 75.27, QED 0.59
Compound (SMILES): CCNC(=O)N1CCC2(CC1)C(=O)N(Cc1ccc(C(=O)NO)cc1F)CN2c1ccccc1
InChIKey: NFKPWCASWRPWKO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Fluor-de-Lys green as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 410.9 nM (pChEMBL 6.389999866485596)
Descriptors: MW 469.52, ALogP 2.32, HBA 5, HBD 3, PSA 105.22, QED 0.46
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)C2CCCC2)cc1)c1cccnc1
InChIKey: YCXVSKFHPXXISA-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDEdelta (unknown origin) assessed as binding inhibition constant (Kd) incubated for 10 hrs in presence of atorvastatin-FITC probe by fluorescence polarization analysis
Measurement: Kd = 9.94 nM (pChEMBL 8)
Descriptors: MW 469.99, ALogP 5.12, HBA 4, HBD 1, PSA 79.37, QED 0.52
Compound (SMILES): COCCCNC(=O)c1c(O)cc(O)c(Cl)c1CCc1ccccc1Cc1ccc(F)cc1
InChIKey: VCNNWMWTWXMZMF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin)
Measurement: Kd = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 471.96, ALogP 5.03, HBA 4, HBD 3, PSA 78.79, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=S)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1
InChIKey: XXTYTKJUDCNBBU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 573.67, ALogP 2.06, HBA 7, HBD 3, PSA 137.97, QED 0.36
Compound (SMILES): Cc1oc(-c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1nc(CN2CCOCC2)ns1
InChIKey: WOGAVKOQNHDXFD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.46, ALogP 4.21, HBA 7, HBD 1, PSA 80.49, QED 0.62
Compound (SMILES): CCc1cccc(-n2ccc(CN3CCCN3C(=O)c3cc(C)ccc3-n3nccn3)n2)n1
InChIKey: OZHAXYDBUUPZOG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by FLIPR assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 442.53, ALogP 2.98, HBA 8, HBD 0, PSA 84.97, QED 0.46
Compound (SMILES): COc1cccc(-c2nc(C(=O)O)cs2)c1
InChIKey: AQWFWIIMHLYERJ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 235.26, ALogP 2.52, HBA 4, HBD 1, PSA 59.42, QED 0.89
Compound (SMILES): Clc1ccccc1Nc1ncnc2cc(-c3ccc(N4CCOCC4)nc3)ccc12
InChIKey: AWMKFSLCUKHNFG-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK3 (1 to 316 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 417.9, ALogP 4.93, HBA 6, HBD 1, PSA 63.17, QED 0.51
Compound (SMILES): C[C@@H](c1ccncc1)N(C)C(=O)N[C@H]1COCC1(F)F
InChIKey: BDCYNMOBTJPEHV-ONGXEEELSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 expressed in human SH-SY5Y cells assessed as SARM1 P1a activity measured after 60 mins by cellular assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 285.29, ALogP 1.82, HBA 3, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): C=CC(=O)Nc1cccc(Cl)c1Nc1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cn1
InChIKey: AGBGGXLIKQHMCE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) incubated for 15 mins in presence of ATP
Measurement: IC50 = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 688.15, ALogP 6.72, HBA 7, HBD 3, PSA 102.49, QED 0.14
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cccc(C#Cc4ccccc4)c3)n(-c3ccncc3)c2C1
InChIKey: KMISITGFADPGRX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 416.48, ALogP 4.36, HBA 4, HBD 0, PSA 51.02, QED 0.37
Compound (SMILES): N#Cc1cccc(-c2csc(NC(=O)CNC(=O)c3ccc(N)cc3)n2)c1
InChIKey: RYBBZGKJEFZFHA-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 377.43, ALogP 2.63, HBA 6, HBD 3, PSA 120.9, QED 0.59
Compound (SMILES): C=CCN1C(=O)S/C(=C\c2ccc(N3CCN(C4CCCCC4)CC3)cc2)C1=O
InChIKey: BNANFSQXIIIHKB-FXBPSFAMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate by fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.57, ALogP 4.36, HBA 5, HBD 0, PSA 43.86, QED 0.53
Compound (SMILES): C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1-c1ccsc1
InChIKey: SOGXUHCRDPCNBI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRA D842V mutant (unknown origin) extracted from Sf9 cells by HTRF assay
Measurement: IC50 = 2623 nM (pChEMBL 5.579999923706055)
Descriptors: MW 503.59, ALogP 5.54, HBA 6, HBD 2, PSA 88.39, QED 0.24
Compound (SMILES): C[C@@H](C(=O)Nc1cccc(OC2CCN(C(=O)CN3CCC(N4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)c1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: LDFDXTNMCGLUMQ-YGKODULZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to 6His-tagged recombinant IDO1 (unknown origin) assessed as dissociation constant by Biolayer Interferometry assay
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 941.12, ALogP 5.98, HBA 11, HBD 2, PSA 164.8, QED 0.17
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1ncc(Cl)c(n1)Nc1ccc(cc1P(C)(C)=O)OCCCCC(=O)N2
InChIKey: PIRNNDWBWNIVRD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant N-terminal GST-tagged human EGFR T790M/L858R mutant (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 616.1, ALogP 5.37, HBA 10, HBD 3, PSA 120.95, QED 0.31
Compound (SMILES): NC(=O)CN(Cc1ccc(O)cc1)C(=O)CN(CCO)C(=O)CN[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: DLJUNFXRHJHEGQ-NRFANRHFSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Binding affinity to N-terminal recombinant 6His-tagged PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 832.43, ALogP 1.93, HBA 9, HBD 6, PSA 185.89, QED 0.12
Compound (SMILES): Cc1ccc2nc(NC(=O)CSc3nc(O)c(C#N)c(-c4coc5ccccc5c4=O)n3)sc2c1
InChIKey: KVHGAEBTDZLAAL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 501.55, ALogP 4.48, HBA 10, HBD 2, PSA 142, QED 0.26
Compound (SMILES): CC[C@@](O)(c1ccc(C(F)(F)F)c(C#N)c1)c1c2ccn(C3CC3)c(=O)c2nn1C
InChIKey: BVPJAGFPPAWGCU-HXUWFJFHSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 416.4, ALogP 3.61, HBA 6, HBD 1, PSA 83.84, QED 0.7
Compound (SMILES): CS(=O)(=O)NC(=O)CCc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: SHNGGAJBLSSMNV-UHFFFAOYSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Binding affinity to N-terminal recombinant 6His-tagged PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 587.17, ALogP 3.4, HBA 5, HBD 2, PSA 92.7, QED 0.51
Compound (SMILES): CCCc1ccc(CCc2cc(O)cc(OCC3OCCC(C)O3)n2)cc1
InChIKey: MEFKLGLNSYTIPY-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment at 10 uM preincubated for 30 mins followed by ZQ-16 addition and measured after 36 to 40 hrs by PRESTO-Tango assay
Measurement: IC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 371.48, ALogP 4.06, HBA 5, HBD 1, PSA 60.81, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(NC(=O)Nc3ccccc3)c2-c2ccccc2)cc1
InChIKey: JOXKVYXJXOROKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 61.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 433.49, ALogP 3.83, HBA 5, HBD 3, PSA 119.11, QED 0.44
Compound (SMILES): CC(C)[C@H]1CN=C2C=C3N4C[C@H](O)C[C@H]4CN3[C@@H](Cc3ccc(O)cc3)CN21
InChIKey: FMKOSDIRKNHCII-RAUXBKROSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig KOR assessed as inhibition constant incubated for 2 hrs by Wallac Betaplate liquid scintillation counting analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 382.51, ALogP 1.65, HBA 6, HBD 2, PSA 62.54, QED 0.83
Compound (SMILES): CCN1CCC(n2cc(-c3c[nH]c4ncc(-c5cnc(OCC6CCOCC6)c(F)c5)nc34)cn2)CC1
InChIKey: BXIJXDMKUIFOPM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin)
Measurement: IC50 = 63.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 505.6, ALogP 4.48, HBA 8, HBD 1, PSA 93.98, QED 0.4
Compound (SMILES): Cc1cc(C(=O)NC[C@@H](N)C(=O)O)sc1-c1ccccc1Br
InChIKey: JAUMVYNYQDLYFS-LLVKDONJSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at recombinant rat GluN1/GluN2C NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 383.27, ALogP 2.63, HBA 4, HBD 3, PSA 92.42, QED 0.74
Compound (SMILES): O=C(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)N1CCOCC1
InChIKey: YAQONQHMCNOGJN-UHFFFAOYSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Binding affinity to N-terminal recombinant 6His-tagged PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 565.14, ALogP 3.8, HBA 4, HBD 1, PSA 59, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc(C(F)(F)F)cc2)c(SCc2ccccc2)cc1Cl
InChIKey: CNHYGFDIGRVRTH-KVSWJAHQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 271.9 nM (pChEMBL 6.570000171661377)
Descriptors: MW 527.98, ALogP 5.06, HBA 5, HBD 2, PSA 101.62, QED 0.25
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)n2nc(N3CCC4(CCCCO4)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: ZEZUERSKRJWASQ-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition by fluorometric helicase assay
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 738.77, ALogP 3.42, HBA 13, HBD 2, PSA 163.32, QED 0.29
Compound (SMILES): O=C(Nc1ccccc1)c1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: FANCDQDOGRZOFP-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of C-terminal FLAG-tagged human ASBT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 39900 nM (pChEMBL 4.400000095367432)
Descriptors: MW 431.86, ALogP 4.3, HBA 5, HBD 2, PSA 118.41, QED 0.45
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1ccc(-c3nc(Nc4ccc(N5CCN(C(=O)C6CC6)CC5)cn4)ncc3F)cc1O2
InChIKey: SYKRKPBLEITCOH-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK4/Cyclin D3 (unknown origin) by ADP-glo assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 599.67, ALogP 3.83, HBA 9, HBD 1, PSA 120.86, QED 0.47
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(Br)cc4)cs3)cc2)no1
InChIKey: IKKGRGYSNXUESA-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant by fluorescence based SynergyH1 plate reader analysis
Measurement: Ki = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 491.39, ALogP 5.41, HBA 7, HBD 2, PSA 97.12, QED 0.37
Compound (SMILES): CCn1nc(C)c(S(=O)(=O)N2CCC=C(c3c([C@H](C)n4nc(-c5cc(O)cc(F)c5)c5c(N)ncnc54)oc(=O)c4ccccc34)C2)c1C
InChIKey: UVNAQQPABKPMPH-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 684.75, ALogP 4.95, HBA 12, HBD 2, PSA 175.26, QED 0.23
Compound (SMILES): CN(C(=O)N[C@@H]1COCC1(F)F)C(F)(F)c1ccncc1
InChIKey: XIDSJRWXOPSREH-SECBINFHSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 expressed in human SH-SY5Y cells assessed as SARM1 P1a activity measured after 60 mins by cellular assay
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 307.25, ALogP 1.81, HBA 3, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): C[C@@H](c1ccncc1)N(C)C(=O)NC1CCOCC1(F)F
InChIKey: MAFHSDUNGGTRJY-NUHJPDEHSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 expressed in human SH-SY5Y cells assessed as SARM1 P1a activity measured after 60 mins by cellular assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 299.32, ALogP 2.21, HBA 3, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): CC(C)c1cc(C(=O)N2C[C@@H](c3ccccc3)C[C@@H]2C(=O)NCCc2ccccc2)c(O)cc1O
InChIKey: XJUUPYJNRLFRAG-WIOPSUGQSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin) incubated for 12 to 16 hrs by FP competition assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 472.59, ALogP 4.58, HBA 4, HBD 3, PSA 89.87, QED 0.47
Compound (SMILES): CC1(F)CN(C(=O)Cn2cnc3sc(C#N)c(-c4ccc(F)c(Br)c4)c3c2=O)C1
InChIKey: RGDROOXSGYKNIT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 479.31, ALogP 3.47, HBA 6, HBD 0, PSA 78.99, QED 0.58
Compound (SMILES): C#CCOc1cccccc1=O
InChIKey: VIMQVALCJUNZJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-II incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 160.17, ALogP 1.06, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): CN1CCN(c2ccc(C(=O)/C=C/c3cc(Br)ccc3F)cc2)CC1
InChIKey: SSPUPPCXLFOKRQ-RUDMXATFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 403.3, ALogP 4.24, HBA 3, HBD 0, PSA 23.55, QED 0.56
Compound (SMILES): C[C@@H]1[C@H](C)N(c2ccccc2)CCN1C(=O)c1cccc2ccccc12
InChIKey: RBYJCRPFIXEPRQ-ZWKOTPCHSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse brain membrane MAGL preincubated for 30 mins followed by TAMRA-FP addition and measured after 20 mins by SDS-PAGE analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 344.46, ALogP 4.58, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cccc(C(C)C)c2)n1
InChIKey: CYMYYFVFRGIQDQ-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.45, ALogP 3.56, HBA 5, HBD 2, PSA 75.6, QED 0.71
Compound (SMILES): COc1cccc2c(NC3CCC(NS(N)(=O)=O)CC3)ncnc12
InChIKey: GYCXJZXYEGYLBQ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 in human MDA-MB-231 cells using p-NPh-5TMP as substrate at pH 9.5 measured after 60 mins
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 351.43, ALogP 1.15, HBA 6, HBD 3, PSA 119.23, QED 0.74
Compound (SMILES): Cn1ccc(-c2ccc(Cc3cccc(OC4CCN(Cc5nc6sc(C(=O)O)cc6n5C[C@@H]5CCO5)CC4)n3)cc2)n1
InChIKey: LDLZTNUSKSRIKS-VWLOTQADSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin2 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 7.78 nM (pChEMBL 8.109999656677246)
Descriptors: MW 598.73, ALogP 5.01, HBA 10, HBD 1, PSA 107.53, QED 0.24
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: KDQXOHXACSOJEE-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of C-terminal FLAG-tagged human ASBT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 62500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 424.48, ALogP 3.83, HBA 5, HBD 2, PSA 101.57, QED 0.59
Compound (SMILES): CC(=O)Oc1cccc2[nH]c(Br)c(CCN(C)C)c12
InChIKey: OQDRBVIXIUAXCF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 1127.2 nM (pChEMBL 5.949999809265137)
Descriptors: MW 325.21, ALogP 2.96, HBA 3, HBD 1, PSA 45.33, QED 0.69
Compound (SMILES): C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)c(F)c(F)c(N)c4Cl)c(Cl)cc23)CC1
InChIKey: YBBOCDTZZXTCAA-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His-tagged GDP-loaded KRAS G12C mutant (unknown origin) assessed as SOS1-mediated guanine nucleotide exchange preincubated with compound for 1 hrs followed by Flag-tagged SOS1 ExD and GTP addition and measured after 4 hrs by TR-FRET assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 656.5, ALogP 5.89, HBA 8, HBD 1, PSA 121.14, QED 0.12
Compound (SMILES): N#Cc1ncc(C(=O)NCc2ccc(C(=O)NCc3ccccc3)c3ccccc23)cn1
InChIKey: GQJAJIMBMKXXTB-UHFFFAOYSA-N
Target: Deubiquitinase and deneddylase Dub1 (SINGLE PROTEIN), Chlamydia trachomatis serovar L2 (strain ATCC VR-902B / DSM 19102 /434/Bu)
UniProt: B0B9A0
Assay: Inhibition of recombinant Chlamydia trachomatis DUB1 (130 to 401 residues) using Ub-Rh110Gly as fluorogenic substrate incubated for 60 mins by enzymatic analysis
Measurement: IC50 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 421.46, ALogP 3.36, HBA 5, HBD 2, PSA 107.77, QED 0.5
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C(=O)[C@H]3C[C@@]45C=C[C@]3(OC)[C@@H]3Oc6c(OC)ccc7c6[C@@]34CCN(CC3CC3)[C@@H]5C7)c2)cc1
InChIKey: MKECNLUARPRKKI-TZRPNGNJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from rat DOR expressed in CHO cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 852.8 nM (pChEMBL 6.070000171661377)
Descriptors: MW 632.76, ALogP 5.84, HBA 7, HBD 1, PSA 86.33, QED 0.23
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCN(Cc3nc4cc(F)ccc4o3)CC2)cc1
InChIKey: SCTQJXIPZXVPMI-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC-7901 cells measured after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 549.2 nM (pChEMBL 6.260000228881836)
Descriptors: MW 431.53, ALogP 3.77, HBA 5, HBD 0, PSA 66.65, QED 0.63
Compound (SMILES): CCn1c(NC(C)C)nc(C2CC2)c(Cl)c1=O
InChIKey: WXKSILVIIWZGNG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of human recombinant PDE7B using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 255.75, ALogP 2.61, HBA 4, HBD 1, PSA 46.92, QED 0.9
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1C(=O)Oc1ccc(C)cc1
InChIKey: IGSVEANZRIPHGF-DEOSSOPVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 145.2 nM (pChEMBL 6.840000152587891)
Descriptors: MW 567.65, ALogP 4.67, HBA 9, HBD 1, PSA 115.77, QED 0.25